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/40-VP1-dc6c7569/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/40-VP1-dc6c7569/inputs/seq.fa: 1 curr_seq: _ACCGAUCAUAAAGCGUAUCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCGAUCAUAAAGCGUAUCUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/40-VP1-dc6c7569/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/40-VP1-dc6c7569/inputs/seq.fa: 1 curr_seq: _ACCGAUCAUAAAGCGUAUCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCGAUCAUAAAGCGUAUCUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/40-VP1-dc6c7569/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/40-VP1-dc6c7569/inputs/seq.fa: 1 curr_seq: _ACCGAUCAUAAAGCGUAUCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCGAUCAUAAAGCGUAUCUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/40-VP1-dc6c7569/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/40-VP1-dc6c7569/inputs/seq.fa: 1 curr_seq: _ACCGAUCAUAAAGCGUAUCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCGAUCAUAAAGCGUAUCUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/40-VP1-dc6c7569/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/40-VP1-dc6c7569/inputs/seq.fa: 1 curr_seq: _ACCGAUCAUAAAGCGUAUCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCGAUCAUAAAGCGUAUCUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/40-VP1-dc6c7569/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/40-VP1-dc6c7569/inputs/seq.fa: 1 curr_seq: _ACCGAUCAUAAAGCGUAUCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCGAUCAUAAAGCGUAUCUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/40-VP1-dc6c7569/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/40-VP1-dc6c7569/inputs/seq.fa: 1 curr_seq: _ACCGAUCAUAAAGCGUAUCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCGAUCAUAAAGCGUAUCUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/40-VP1-dc6c7569/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/40-VP1-dc6c7569/inputs/seq.fa: 1 curr_seq: _ACCGAUCAUAAAGCGUAUCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCGAUCAUAAAGCGUAUCUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/40-VP1-dc6c7569/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/40-VP1-dc6c7569/inputs/seq.fa: 1 curr_seq: _ACCGAUCAUAAAGCGUAUCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCGAUCAUAAAGCGUAUCUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/40-VP1-dc6c7569/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/40-VP1-dc6c7569/inputs/seq.fa: 1 curr_seq: _ACCGAUCAUAAAGCGUAUCUG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCGAUCAUAAAGCGUAUCUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -80.556682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.556682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.556682 (E_RNA) where: Base-Base interactions energy: -2.374 where: short stacking energy: -2.374 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -80.556682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.556682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.556682 (E_RNA) where: Base-Base interactions energy: -2.374 where: short stacking energy: -2.374 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -80.556682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.556682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.556682 (E_RNA) where: Base-Base interactions energy: -2.374 where: short stacking energy: -2.374 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -80.556682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.556682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.556682 (E_RNA) where: Base-Base interactions energy: -2.374 where: short stacking energy: -2.374 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -80.556682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.556682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.556682 (E_RNA) where: Base-Base interactions energy: -2.374 where: short stacking energy: -2.374 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -80.556682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.556682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.556682 (E_RNA) where: Base-Base interactions energy: -2.374 where: short stacking energy: -2.374 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -80.556682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.556682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.556682 (E_RNA) where: Base-Base interactions energy: -2.374 where: short stacking energy: -2.374 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -80.556682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.556682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.556682 (E_RNA) where: Base-Base interactions energy: -2.374 where: short stacking energy: -2.374 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -80.556682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.556682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.556682 (E_RNA) where: Base-Base interactions energy: -2.374 where: short stacking energy: -2.374 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -80.556682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.556682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.556682 (E_RNA) where: Base-Base interactions energy: -2.374 where: short stacking energy: -2.374 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -128.951844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.951844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.951844 (E_RNA) where: Base-Base interactions energy: -50.974 where: short stacking energy: -50.974 Base-Backbone interact. energy: -0.002 local terms energy: -77.975694 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -11.620 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -18.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -119.582333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.582333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.582333 (E_RNA) where: Base-Base interactions energy: -59.207 where: short stacking energy: -36.816 Base-Backbone interact. energy: -0.343 local terms energy: -60.032344 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -10.934 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -7.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -116.282656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.282656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.282656 (E_RNA) where: Base-Base interactions energy: -51.581 where: short stacking energy: -46.578 Base-Backbone interact. energy: -0.002 local terms energy: -64.699577 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -11.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -100.529282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.529282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.529282 (E_RNA) where: Base-Base interactions energy: -44.389 where: short stacking energy: -33.557 Base-Backbone interact. energy: -0.004 local terms energy: -56.137125 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -3.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -99.842514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.842514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.842514 (E_RNA) where: Base-Base interactions energy: -41.539 where: short stacking energy: -41.539 Base-Backbone interact. energy: -0.198 local terms energy: -58.105391 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -10.836 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -8.890 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -98.586146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.586146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.586146 (E_RNA) where: Base-Base interactions energy: -38.763 where: short stacking energy: -36.340 Base-Backbone interact. energy: -1.447 local terms energy: -58.376299 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -9.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -91.432601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.432601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.432601 (E_RNA) where: Base-Base interactions energy: -47.753 where: short stacking energy: -42.726 Base-Backbone interact. energy: -0.143 local terms energy: -43.536561 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -5.910 flat angles P-C4'-P energy: -2.300 tors. eta vs tors. theta energy: -7.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -89.196823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.196823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.196823 (E_RNA) where: Base-Base interactions energy: -36.689 where: short stacking energy: -23.108 Base-Backbone interact. energy: -0.360 local terms energy: -52.147784 where: bonds (distance) C4'-P energy: -9.561 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -9.786 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -4.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -86.413856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.413856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.413856 (E_RNA) where: Base-Base interactions energy: -28.417 where: short stacking energy: -28.417 Base-Backbone interact. energy: -0.007 local terms energy: -57.989816 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -82.029347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.029347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.029347 (E_RNA) where: Base-Base interactions energy: -26.210 where: short stacking energy: -26.210 Base-Backbone interact. energy: -0.083 local terms energy: -55.736954 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -132.232616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.232616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.232616 (E_RNA) where: Base-Base interactions energy: -55.188 where: short stacking energy: -55.188 Base-Backbone interact. energy: -0.009 local terms energy: -77.035559 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -18.027 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -135.347658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.347658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.347658 (E_RNA) where: Base-Base interactions energy: -68.052 where: short stacking energy: -41.815 Base-Backbone interact. energy: -0.013 local terms energy: -67.282376 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -111.022735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.022735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.022735 (E_RNA) where: Base-Base interactions energy: -51.996 where: short stacking energy: -31.942 Base-Backbone interact. energy: -0.008 local terms energy: -59.018124 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -10.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -104.190555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.190555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.190555 (E_RNA) where: Base-Base interactions energy: -50.015 where: short stacking energy: -41.890 Base-Backbone interact. energy: -0.025 local terms energy: -54.150358 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -6.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -102.716893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.716893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.716893 (E_RNA) where: Base-Base interactions energy: -46.808 where: short stacking energy: -48.193 Base-Backbone interact. energy: -0.088 local terms energy: -55.821451 where: bonds (distance) C4'-P energy: -7.739 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -8.351 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: 3 Temperature: 1.150000 Total energy: -97.079355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.079355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.079355 (E_RNA) where: Base-Base interactions energy: -44.305 where: short stacking energy: -36.057 Base-Backbone interact. energy: -0.118 local terms energy: -52.656608 where: bonds (distance) C4'-P energy: -5.212 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -7.339 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -94.900876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.900876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.900876 (E_RNA) where: Base-Base interactions energy: -37.750 where: short stacking energy: -24.556 Base-Backbone interact. energy: -0.068 local terms energy: -57.082521 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -4.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -77.414365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.414365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.414365 (E_RNA) where: Base-Base interactions energy: -27.511 where: short stacking energy: -27.511 Base-Backbone interact. energy: -0.094 local terms energy: -49.809547 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -10.317 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -1.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -79.015910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.015910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.015910 (E_RNA) where: Base-Base interactions energy: -35.867 where: short stacking energy: -22.944 Base-Backbone interact. energy: -1.145 local terms energy: -42.003555 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: 2.034 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -73.017142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.017142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.017142 (E_RNA) where: Base-Base interactions energy: -26.213 where: short stacking energy: -21.475 Base-Backbone interact. energy: 3.688 local terms energy: -50.492660 where: bonds (distance) C4'-P energy: -11.404 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: 0.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -169.379349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.379349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.379349 (E_RNA) where: Base-Base interactions energy: -99.230 where: short stacking energy: -48.506 Base-Backbone interact. energy: -0.302 local terms energy: -69.846956 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -9.984 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -142.596478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.596478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.596478 (E_RNA) where: Base-Base interactions energy: -78.122 where: short stacking energy: -43.339 Base-Backbone interact. energy: 0.031 local terms energy: -64.505215 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -6.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -120.660631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.660631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.660631 (E_RNA) where: Base-Base interactions energy: -58.757 where: short stacking energy: -44.382 Base-Backbone interact. energy: -0.463 local terms energy: -61.439999 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -7.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -100.764478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.764478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.764478 (E_RNA) where: Base-Base interactions energy: -39.210 where: short stacking energy: -38.492 Base-Backbone interact. energy: -0.107 local terms energy: -61.447697 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -107.543968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.543968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.543968 (E_RNA) where: Base-Base interactions energy: -51.710 where: short stacking energy: -37.866 Base-Backbone interact. energy: -0.268 local terms energy: -55.566542 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: -4.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -83.976649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.976649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.976649 (E_RNA) where: Base-Base interactions energy: -27.126 where: short stacking energy: -23.776 Base-Backbone interact. energy: -0.132 local terms energy: -56.719355 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -2.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -93.161511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.161511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.161511 (E_RNA) where: Base-Base interactions energy: -36.857 where: short stacking energy: -31.067 Base-Backbone interact. energy: -0.026 local terms energy: -56.279395 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: -5.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -87.740555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.740555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.740555 (E_RNA) where: Base-Base interactions energy: -42.154 where: short stacking energy: -24.338 Base-Backbone interact. energy: -0.123 local terms energy: -45.464047 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -10.148 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -83.198615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.198615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.198615 (E_RNA) where: Base-Base interactions energy: -38.053 where: short stacking energy: -32.943 Base-Backbone interact. energy: -0.860 local terms energy: -44.284979 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -6.576 flat angles C4'-P-C4' energy: -9.858 flat angles P-C4'-P energy: -7.921 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -88.764145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.764145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.764145 (E_RNA) where: Base-Base interactions energy: -44.804 where: short stacking energy: -24.234 Base-Backbone interact. energy: -0.425 local terms energy: -43.534553 where: bonds (distance) C4'-P energy: -10.143 bonds (distance) P-C4' energy: -8.932 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -3.326 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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -181.504626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.504626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.504626 (E_RNA) where: Base-Base interactions energy: -112.948 where: short stacking energy: -64.401 Base-Backbone interact. energy: -0.080 local terms energy: -68.476757 where: bonds (distance) C4'-P energy: -10.062 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -13.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -128.746968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.746968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.746968 (E_RNA) where: Base-Base interactions energy: -63.488 where: short stacking energy: -52.378 Base-Backbone interact. energy: -0.150 local terms energy: -65.109484 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -4.988 tors. eta vs tors. theta energy: -12.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -144.540947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.540947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.540947 (E_RNA) where: Base-Base interactions energy: -86.461 where: short stacking energy: -42.289 Base-Backbone interact. energy: -0.054 local terms energy: -58.026018 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -6.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -99.343345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.343345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.343345 (E_RNA) where: Base-Base interactions energy: -37.804 where: short stacking energy: -27.973 Base-Backbone interact. energy: 1.158 local terms energy: -62.698035 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -11.394 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -121.456030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.456030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.456030 (E_RNA) where: Base-Base interactions energy: -58.359 where: short stacking energy: -41.268 Base-Backbone interact. energy: -0.274 local terms energy: -62.823314 where: bonds (distance) C4'-P energy: -10.096 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -13.707 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: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -91.239225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.239225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.239225 (E_RNA) where: Base-Base interactions energy: -37.979 where: short stacking energy: -33.970 Base-Backbone interact. energy: -0.338 local terms energy: -52.921717 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -10.249 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -5.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -84.738411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.738411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.738411 (E_RNA) where: Base-Base interactions energy: -36.542 where: short stacking energy: -30.736 Base-Backbone interact. energy: -0.395 local terms energy: -47.801604 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -7.744 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -1.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -77.155975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.155975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.155975 (E_RNA) where: Base-Base interactions energy: -23.584 where: short stacking energy: -21.907 Base-Backbone interact. energy: -0.051 local terms energy: -53.521054 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -5.071 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: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -72.235556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.235556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.235556 (E_RNA) where: Base-Base interactions energy: -20.429 where: short stacking energy: -12.207 Base-Backbone interact. energy: -0.088 local terms energy: -51.718379 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -11.225 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -74.595989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.595989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.595989 (E_RNA) where: Base-Base interactions energy: -21.002 where: short stacking energy: -21.002 Base-Backbone interact. energy: -0.036 local terms energy: -53.557299 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -11.116 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -3.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -189.397512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.397512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.397512 (E_RNA) where: Base-Base interactions energy: -112.526 where: short stacking energy: -56.456 Base-Backbone interact. energy: -0.017 local terms energy: -76.854898 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -13.874 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: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -111.459045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.459045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.459045 (E_RNA) where: Base-Base interactions energy: -48.132 where: short stacking energy: -41.638 Base-Backbone interact. energy: -0.148 local terms energy: -63.178223 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -6.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -132.977151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.977151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.977151 (E_RNA) where: Base-Base interactions energy: -76.746 where: short stacking energy: -51.642 Base-Backbone interact. energy: 1.075 local terms energy: -57.306271 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -117.185132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.185132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.185132 (E_RNA) where: Base-Base interactions energy: -57.353 where: short stacking energy: -42.404 Base-Backbone interact. energy: 1.244 local terms energy: -61.075857 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -10.252 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -10.188 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: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -122.904475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.904475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.904475 (E_RNA) where: Base-Base interactions energy: -71.110 where: short stacking energy: -40.454 Base-Backbone interact. energy: -0.084 local terms energy: -51.711385 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -12.926 flat angles P-C4'-P energy: -3.180 tors. eta vs tors. theta energy: -7.410 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: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -90.833542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.833542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.833542 (E_RNA) where: Base-Base interactions energy: -36.693 where: short stacking energy: -36.693 Base-Backbone interact. energy: 0.314 local terms energy: -54.454574 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -11.918 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -2.225 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: 6 Temperature: 1.200000 Total energy: -89.454401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.454401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.454401 (E_RNA) where: Base-Base interactions energy: -33.653 where: short stacking energy: -32.468 Base-Backbone interact. energy: -0.010 local terms energy: -55.791234 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -85.021020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.021020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.021020 (E_RNA) where: Base-Base interactions energy: -32.104 where: short stacking energy: -31.464 Base-Backbone interact. energy: 1.802 local terms energy: -54.719323 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -9.849 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -7.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -74.518602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.518602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.518602 (E_RNA) where: Base-Base interactions energy: -26.235 where: short stacking energy: -20.757 Base-Backbone interact. energy: -0.443 local terms energy: -47.840163 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -9.152 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -79.805885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.805885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.805885 (E_RNA) where: Base-Base interactions energy: -25.514 where: short stacking energy: -26.314 Base-Backbone interact. energy: 1.410 local terms energy: -55.701898 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -10.825 flat angles C4'-P-C4' energy: -11.912 flat angles P-C4'-P energy: -10.122 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: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -192.915176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.915176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.915176 (E_RNA) where: Base-Base interactions energy: -130.137 where: short stacking energy: -60.663 Base-Backbone interact. energy: -0.037 local terms energy: -62.740545 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -5.087 tors. eta vs tors. theta energy: -15.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -121.508009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.508009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.508009 (E_RNA) where: Base-Base interactions energy: -55.350 where: short stacking energy: -52.609 Base-Backbone interact. energy: -0.002 local terms energy: -66.155727 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -13.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -136.279734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.279734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.279734 (E_RNA) where: Base-Base interactions energy: -78.621 where: short stacking energy: -44.591 Base-Backbone interact. energy: -0.050 local terms energy: -57.608046 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -9.413 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: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -167.215993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.215993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.215993 (E_RNA) where: Base-Base interactions energy: -101.752 where: short stacking energy: -51.765 Base-Backbone interact. energy: -0.362 local terms energy: -65.102390 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -14.427 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: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -120.222691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.222691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.222691 (E_RNA) where: Base-Base interactions energy: -60.834 where: short stacking energy: -33.309 Base-Backbone interact. energy: -0.499 local terms energy: -58.888905 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -8.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -90.175566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.175566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.175566 (E_RNA) where: Base-Base interactions energy: -29.859 where: short stacking energy: -26.168 Base-Backbone interact. energy: -0.104 local terms energy: -60.212832 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -6.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -88.370655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.370655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.370655 (E_RNA) where: Base-Base interactions energy: -35.104 where: short stacking energy: -32.890 Base-Backbone interact. energy: 0.315 local terms energy: -53.581721 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -5.304 tors. eta vs tors. theta energy: -5.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -86.076068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.076068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.076068 (E_RNA) where: Base-Base interactions energy: -34.053 where: short stacking energy: -28.875 Base-Backbone interact. energy: -0.274 local terms energy: -51.748627 where: bonds (distance) C4'-P energy: -11.773 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -7.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -69.526785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.526785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.526785 (E_RNA) where: Base-Base interactions energy: -21.829 where: short stacking energy: -21.829 Base-Backbone interact. energy: -0.289 local terms energy: -47.408718 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -11.212 flat angles P-C4'-P energy: -5.992 tors. eta vs tors. theta energy: -0.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -77.607174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.607174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.607174 (E_RNA) where: Base-Base interactions energy: -23.151 where: short stacking energy: -19.726 Base-Backbone interact. energy: -0.454 local terms energy: -54.002935 where: bonds (distance) C4'-P energy: -11.097 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -3.435 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: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -181.319393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.319393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.319393 (E_RNA) where: Base-Base interactions energy: -115.651 where: short stacking energy: -58.168 Base-Backbone interact. energy: -0.069 local terms energy: -65.598880 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -126.248028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.248028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.248028 (E_RNA) where: Base-Base interactions energy: -54.079 where: short stacking energy: -40.087 Base-Backbone interact. energy: -1.157 local terms energy: -71.011718 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -10.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -190.033873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.033873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.033873 (E_RNA) where: Base-Base interactions energy: -118.222 where: short stacking energy: -63.949 Base-Backbone interact. energy: -0.961 local terms energy: -70.851372 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -10.874 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -147.470835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.470835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.470835 (E_RNA) where: Base-Base interactions energy: -80.797 where: short stacking energy: -47.708 Base-Backbone interact. energy: -0.892 local terms energy: -65.781542 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -12.449 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -11.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -103.999510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.999510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.999510 (E_RNA) where: Base-Base interactions energy: -48.880 where: short stacking energy: -33.203 Base-Backbone interact. energy: -0.318 local terms energy: -54.801797 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -4.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -101.510455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.510455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.510455 (E_RNA) where: Base-Base interactions energy: -55.924 where: short stacking energy: -40.420 Base-Backbone interact. energy: -0.008 local terms energy: -45.577537 where: bonds (distance) C4'-P energy: -10.578 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: 0.097 tors. eta vs tors. theta energy: -5.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -88.298821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.298821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.298821 (E_RNA) where: Base-Base interactions energy: -36.177 where: short stacking energy: -24.513 Base-Backbone interact. energy: -0.482 local terms energy: -51.640171 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -85.866987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.866987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.866987 (E_RNA) where: Base-Base interactions energy: -35.582 where: short stacking energy: -33.659 Base-Backbone interact. energy: -0.131 local terms energy: -50.154910 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -10.938 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -5.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -82.375770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.375770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.375770 (E_RNA) where: Base-Base interactions energy: -40.538 where: short stacking energy: -31.430 Base-Backbone interact. energy: 0.640 local terms energy: -42.477709 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -2.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -79.137416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.137416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.137416 (E_RNA) where: Base-Base interactions energy: -29.409 where: short stacking energy: -29.409 Base-Backbone interact. energy: -0.131 local terms energy: -49.597788 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -12.487 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -6.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -187.434282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.434282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.434282 (E_RNA) where: Base-Base interactions energy: -117.463 where: short stacking energy: -61.923 Base-Backbone interact. energy: -0.649 local terms energy: -69.321755 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -9.559 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -187.081399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.081399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.081399 (E_RNA) where: Base-Base interactions energy: -121.628 where: short stacking energy: -65.786 Base-Backbone interact. energy: -0.116 local terms energy: -65.338170 where: bonds (distance) C4'-P energy: -10.183 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -122.219705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.219705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.219705 (E_RNA) where: Base-Base interactions energy: -61.257 where: short stacking energy: -46.570 Base-Backbone interact. energy: -0.006 local terms energy: -60.956704 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -7.567 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: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -136.185877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.185877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.185877 (E_RNA) where: Base-Base interactions energy: -68.239 where: short stacking energy: -46.065 Base-Backbone interact. energy: -0.018 local terms energy: -67.928375 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -12.291 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -12.376 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: 9 Temperature: 1.100000 Total energy: -147.449040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.449040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.449040 (E_RNA) where: Base-Base interactions energy: -89.828 where: short stacking energy: -50.561 Base-Backbone interact. energy: -0.236 local terms energy: -57.384799 where: bonds (distance) C4'-P energy: -9.727 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -5.423 tors. eta vs tors. theta energy: -13.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -105.111668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.111668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.111668 (E_RNA) where: Base-Base interactions energy: -54.296 where: short stacking energy: -37.729 Base-Backbone interact. energy: -0.168 local terms energy: -50.647188 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -5.813 flat angles P-C4'-P energy: -6.516 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: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -94.695769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.695769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.695769 (E_RNA) where: Base-Base interactions energy: -36.836 where: short stacking energy: -24.945 Base-Backbone interact. energy: 0.312 local terms energy: -58.171896 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -10.224 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -9.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -99.665358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.665358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.665358 (E_RNA) where: Base-Base interactions energy: -40.833 where: short stacking energy: -40.833 Base-Backbone interact. energy: -0.028 local terms energy: -58.804754 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -13.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -83.421582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.421582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.421582 (E_RNA) where: Base-Base interactions energy: -46.169 where: short stacking energy: -27.366 Base-Backbone interact. energy: 0.439 local terms energy: -37.691468 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -10.224 flat angles C4'-P-C4' energy: -10.781 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -0.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -74.811388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.811388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.811388 (E_RNA) where: Base-Base interactions energy: -31.409 where: short stacking energy: -25.127 Base-Backbone interact. energy: 0.162 local terms energy: -43.564360 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -11.068 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -1.037 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: 10 Temperature: 0.900000 Total energy: -192.602415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.602415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.602415 (E_RNA) where: Base-Base interactions energy: -115.902 where: short stacking energy: -65.589 Base-Backbone interact. energy: -0.004 local terms energy: -76.696008 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -19.305 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: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -188.985355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.985355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.985355 (E_RNA) where: Base-Base interactions energy: -115.660 where: short stacking energy: -66.271 Base-Backbone interact. energy: -0.004 local terms energy: -73.320886 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -136.894855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.894855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.894855 (E_RNA) where: Base-Base interactions energy: -79.091 where: short stacking energy: -34.413 Base-Backbone interact. energy: -0.297 local terms energy: -57.507255 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -3.644 tors. eta vs tors. theta energy: -4.790 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: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -105.073529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.073529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.073529 (E_RNA) where: Base-Base interactions energy: -43.965 where: short stacking energy: -43.965 Base-Backbone interact. energy: -0.675 local terms energy: -60.433663 where: bonds (distance) C4'-P energy: -8.849 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -11.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -134.537175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.537175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.537175 (E_RNA) where: Base-Base interactions energy: -69.817 where: short stacking energy: -45.904 Base-Backbone interact. energy: -0.735 local terms energy: -63.984433 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -14.709 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: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -124.581815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.581815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.581815 (E_RNA) where: Base-Base interactions energy: -61.254 where: short stacking energy: -35.099 Base-Backbone interact. energy: -0.199 local terms energy: -63.128547 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -9.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -95.223136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.223136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.223136 (E_RNA) where: Base-Base interactions energy: -40.323 where: short stacking energy: -29.398 Base-Backbone interact. energy: -0.186 local terms energy: -54.713664 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -6.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -75.458044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.458044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.458044 (E_RNA) where: Base-Base interactions energy: -24.710 where: short stacking energy: -24.710 Base-Backbone interact. energy: -0.055 local terms energy: -50.693485 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -5.621 tors. eta vs tors. theta energy: -3.192 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: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -98.218254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.218254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.218254 (E_RNA) where: Base-Base interactions energy: -46.483 where: short stacking energy: -18.173 Base-Backbone interact. energy: 1.816 local terms energy: -53.551146 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: 4.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -73.079635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.079635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.079635 (E_RNA) where: Base-Base interactions energy: -30.734 where: short stacking energy: -17.329 Base-Backbone interact. energy: -0.019 local terms energy: -42.326562 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -11.827 flat angles C4'-P-C4' energy: -7.937 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -0.858 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: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -204.051918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.051918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.051918 (E_RNA) where: Base-Base interactions energy: -131.913 where: short stacking energy: -61.334 Base-Backbone interact. energy: -0.103 local terms energy: -72.035782 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -18.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -171.749725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.749725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.749725 (E_RNA) where: Base-Base interactions energy: -101.895 where: short stacking energy: -56.146 Base-Backbone interact. energy: -0.213 local terms energy: -69.641321 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -13.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -141.464381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.464381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.464381 (E_RNA) where: Base-Base interactions energy: -74.704 where: short stacking energy: -43.391 Base-Backbone interact. energy: -0.066 local terms energy: -66.693956 where: bonds (distance) C4'-P energy: -10.002 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -8.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -107.975928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.975928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.975928 (E_RNA) where: Base-Base interactions energy: -44.184 where: short stacking energy: -42.646 Base-Backbone interact. energy: 0.008 local terms energy: -63.800511 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -9.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -104.721541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.721541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.721541 (E_RNA) where: Base-Base interactions energy: -43.723 where: short stacking energy: -35.075 Base-Backbone interact. energy: -0.108 local terms energy: -60.890631 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -6.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -89.939723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.939723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.939723 (E_RNA) where: Base-Base interactions energy: -36.073 where: short stacking energy: -34.342 Base-Backbone interact. energy: 0.131 local terms energy: -53.996909 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -11.369 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -5.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -120.989140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.989140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.989140 (E_RNA) where: Base-Base interactions energy: -69.808 where: short stacking energy: -30.561 Base-Backbone interact. energy: -0.642 local terms energy: -50.539285 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -5.656 tors. eta vs tors. theta energy: -5.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -81.908055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.908055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.908055 (E_RNA) where: Base-Base interactions energy: -29.142 where: short stacking energy: -26.088 Base-Backbone interact. energy: -0.575 local terms energy: -52.192011 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -7.614 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -3.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -74.474188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.474188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.474188 (E_RNA) where: Base-Base interactions energy: -37.586 where: short stacking energy: -23.060 Base-Backbone interact. energy: -0.142 local terms energy: -36.745787 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -12.599 flat angles C4'-P-C4' energy: -8.984 flat angles P-C4'-P energy: -3.419 tors. eta vs tors. theta energy: 1.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -73.269473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.269473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.269473 (E_RNA) where: Base-Base interactions energy: -23.030 where: short stacking energy: -17.117 Base-Backbone interact. energy: -0.363 local terms energy: -49.876531 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -3.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -194.494076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.494076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.494076 (E_RNA) where: Base-Base interactions energy: -132.567 where: short stacking energy: -59.603 Base-Backbone interact. energy: 0.478 local terms energy: -62.404770 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -10.836 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -16.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -178.474482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.474482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.474482 (E_RNA) where: Base-Base interactions energy: -110.582 where: short stacking energy: -57.734 Base-Backbone interact. energy: -0.456 local terms energy: -67.436311 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -13.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -148.105323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.105323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.105323 (E_RNA) where: Base-Base interactions energy: -96.564 where: short stacking energy: -35.697 Base-Backbone interact. energy: -1.444 local terms energy: -50.096805 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -10.961 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -2.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -95.898100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.898100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.898100 (E_RNA) where: Base-Base interactions energy: -38.653 where: short stacking energy: -28.985 Base-Backbone interact. energy: -0.178 local terms energy: -57.067268 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -3.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -105.303622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.303622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.303622 (E_RNA) where: Base-Base interactions energy: -45.851 where: short stacking energy: -40.404 Base-Backbone interact. energy: -0.055 local terms energy: -59.397710 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -8.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -98.425679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.425679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.425679 (E_RNA) where: Base-Base interactions energy: -41.172 where: short stacking energy: -39.641 Base-Backbone interact. energy: -0.137 local terms energy: -57.116508 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -89.245929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.245929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.245929 (E_RNA) where: Base-Base interactions energy: -31.162 where: short stacking energy: -31.162 Base-Backbone interact. energy: -0.174 local terms energy: -57.910038 where: bonds (distance) C4'-P energy: -10.137 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -8.517 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: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -100.177296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.177296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.177296 (E_RNA) where: Base-Base interactions energy: -48.874 where: short stacking energy: -20.552 Base-Backbone interact. energy: -0.186 local terms energy: -51.116430 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -11.515 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -6.082 tors. eta vs tors. theta energy: -6.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -82.400205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.400205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.400205 (E_RNA) where: Base-Base interactions energy: -23.115 where: short stacking energy: -23.115 Base-Backbone interact. energy: -0.106 local terms energy: -59.179523 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -9.149 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -6.707 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: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -76.962108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.962108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.962108 (E_RNA) where: Base-Base interactions energy: -35.000 where: short stacking energy: -33.076 Base-Backbone interact. energy: -0.383 local terms energy: -41.578531 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -10.901 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -4.718 tors. eta vs tors. theta energy: -1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -198.850314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.850314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.850314 (E_RNA) where: Base-Base interactions energy: -125.617 where: short stacking energy: -62.015 Base-Backbone interact. energy: -0.136 local terms energy: -73.096715 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -16.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -152.603508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.603508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.603508 (E_RNA) where: Base-Base interactions energy: -94.371 where: short stacking energy: -43.096 Base-Backbone interact. energy: -0.586 local terms energy: -57.645911 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -5.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -173.857035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.857035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.857035 (E_RNA) where: Base-Base interactions energy: -111.558 where: short stacking energy: -60.422 Base-Backbone interact. energy: -0.072 local terms energy: -62.227097 where: bonds (distance) C4'-P energy: -9.824 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -10.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -110.841010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.841010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.841010 (E_RNA) where: Base-Base interactions energy: -58.067 where: short stacking energy: -34.691 Base-Backbone interact. energy: -0.146 local terms energy: -52.627743 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -11.647 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -4.060 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: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -111.713175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.713175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.713175 (E_RNA) where: Base-Base interactions energy: -54.664 where: short stacking energy: -41.753 Base-Backbone interact. energy: -0.047 local terms energy: -57.002086 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -12.153 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -9.731 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: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -97.973200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.973200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.973200 (E_RNA) where: Base-Base interactions energy: -37.376 where: short stacking energy: -28.258 Base-Backbone interact. energy: -0.261 local terms energy: -60.336055 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -12.686 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -4.770 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: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -96.659237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.659237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.659237 (E_RNA) where: Base-Base interactions energy: -30.081 where: short stacking energy: -30.081 Base-Backbone interact. energy: -0.012 local terms energy: -66.565961 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -11.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -93.974107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.974107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.974107 (E_RNA) where: Base-Base interactions energy: -31.532 where: short stacking energy: -31.532 Base-Backbone interact. energy: -0.099 local terms energy: -62.343169 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -12.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -111.173192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.173192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.173192 (E_RNA) where: Base-Base interactions energy: -52.195 where: short stacking energy: -22.848 Base-Backbone interact. energy: -0.356 local terms energy: -58.622686 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -90.917541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.917541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.917541 (E_RNA) where: Base-Base interactions energy: -38.193 where: short stacking energy: -28.502 Base-Backbone interact. energy: 1.666 local terms energy: -54.391118 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -11.543 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -3.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -209.157878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.157878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.157878 (E_RNA) where: Base-Base interactions energy: -136.123 where: short stacking energy: -65.742 Base-Backbone interact. energy: -0.727 local terms energy: -72.308029 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -11.639 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -159.355682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.355682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.355682 (E_RNA) where: Base-Base interactions energy: -98.889 where: short stacking energy: -43.504 Base-Backbone interact. energy: -0.277 local terms energy: -60.189254 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -143.975538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.975538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.975538 (E_RNA) where: Base-Base interactions energy: -82.653 where: short stacking energy: -52.098 Base-Backbone interact. energy: -0.054 local terms energy: -61.268649 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -183.101083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.101083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.101083 (E_RNA) where: Base-Base interactions energy: -122.022 where: short stacking energy: -50.775 Base-Backbone interact. energy: 1.107 local terms energy: -62.186034 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -14.433 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: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -97.795449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.795449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.795449 (E_RNA) where: Base-Base interactions energy: -34.113 where: short stacking energy: -33.899 Base-Backbone interact. energy: -0.078 local terms energy: -63.604680 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -10.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -88.708524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.708524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.708524 (E_RNA) where: Base-Base interactions energy: -29.591 where: short stacking energy: -27.863 Base-Backbone interact. energy: -0.029 local terms energy: -59.088382 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -0.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -82.954907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.954907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.954907 (E_RNA) where: Base-Base interactions energy: -26.797 where: short stacking energy: -19.807 Base-Backbone interact. energy: -0.242 local terms energy: -55.915523 where: bonds (distance) C4'-P energy: -10.841 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -4.508 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: 14 Temperature: 1.250000 Total energy: -82.937185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.937185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.937185 (E_RNA) where: Base-Base interactions energy: -41.768 where: short stacking energy: -29.675 Base-Backbone interact. energy: -0.181 local terms energy: -40.988024 where: bonds (distance) C4'-P energy: -8.866 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -3.572 tors. eta vs tors. theta energy: -2.969 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: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -92.596264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.596264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.596264 (E_RNA) where: Base-Base interactions energy: -46.362 where: short stacking energy: -38.617 Base-Backbone interact. energy: 0.838 local terms energy: -47.071508 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -8.517 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -6.532 tors. eta vs tors. theta energy: -5.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -85.842756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.842756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.842756 (E_RNA) where: Base-Base interactions energy: -39.329 where: short stacking energy: -20.922 Base-Backbone interact. energy: -0.380 local terms energy: -46.134017 where: bonds (distance) C4'-P energy: -7.723 bonds (distance) P-C4' energy: -13.647 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -2.003 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: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -193.212702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.212702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.212702 (E_RNA) where: Base-Base interactions energy: -127.478 where: short stacking energy: -70.000 Base-Backbone interact. energy: -0.002 local terms energy: -65.732989 where: bonds (distance) C4'-P energy: -11.457 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -3.977 tors. eta vs tors. theta energy: -16.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -183.253352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.253352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.253352 (E_RNA) where: Base-Base interactions energy: -110.298 where: short stacking energy: -62.987 Base-Backbone interact. energy: -2.009 local terms energy: -70.946252 where: bonds (distance) C4'-P energy: -11.300 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -18.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -166.969313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.969313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.969313 (E_RNA) where: Base-Base interactions energy: -101.689 where: short stacking energy: -53.011 Base-Backbone interact. energy: 1.139 local terms energy: -66.419646 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -184.867460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.867460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.867460 (E_RNA) where: Base-Base interactions energy: -114.635 where: short stacking energy: -55.620 Base-Backbone interact. energy: -0.042 local terms energy: -70.189963 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -12.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -129.762195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.762195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.762195 (E_RNA) where: Base-Base interactions energy: -74.697 where: short stacking energy: -54.233 Base-Backbone interact. energy: -0.130 local terms energy: -54.935921 where: bonds (distance) C4'-P energy: -10.012 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -11.433 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -11.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -95.603287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.603287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.603287 (E_RNA) where: Base-Base interactions energy: -36.797 where: short stacking energy: -27.058 Base-Backbone interact. energy: -0.021 local terms energy: -58.785205 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -5.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -90.512646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.512646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.512646 (E_RNA) where: Base-Base interactions energy: -43.722 where: short stacking energy: -33.747 Base-Backbone interact. energy: -0.021 local terms energy: -46.769889 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -9.508 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -3.755 tors. eta vs tors. theta energy: -4.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -88.432622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.432622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.432622 (E_RNA) where: Base-Base interactions energy: -34.964 where: short stacking energy: -23.345 Base-Backbone interact. energy: -0.127 local terms energy: -53.341600 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -2.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -77.371872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.371872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.371872 (E_RNA) where: Base-Base interactions energy: -35.581 where: short stacking energy: -35.581 Base-Backbone interact. energy: -0.240 local terms energy: -41.550210 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: 1.196 tors. eta vs tors. theta energy: -1.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -66.051349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.051349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.051349 (E_RNA) where: Base-Base interactions energy: -23.026 where: short stacking energy: -18.255 Base-Backbone interact. energy: -0.164 local terms energy: -42.861010 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -9.646 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: 5.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -186.267823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.267823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.267823 (E_RNA) where: Base-Base interactions energy: -111.006 where: short stacking energy: -64.986 Base-Backbone interact. energy: -0.071 local terms energy: -75.190583 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -13.442 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -199.202592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.202592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.202592 (E_RNA) where: Base-Base interactions energy: -134.425 where: short stacking energy: -68.550 Base-Backbone interact. energy: -0.008 local terms energy: -64.769649 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -9.267 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -171.701811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.701811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.701811 (E_RNA) where: Base-Base interactions energy: -103.970 where: short stacking energy: -46.027 Base-Backbone interact. energy: -0.054 local terms energy: -67.678360 where: bonds (distance) C4'-P energy: -10.264 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -17.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -149.446706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.446706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.446706 (E_RNA) where: Base-Base interactions energy: -91.769 where: short stacking energy: -44.988 Base-Backbone interact. energy: -0.200 local terms energy: -57.477494 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -5.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -172.772390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.772390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.772390 (E_RNA) where: Base-Base interactions energy: -106.222 where: short stacking energy: -56.919 Base-Backbone interact. energy: -0.127 local terms energy: -66.423368 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -16.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -95.420206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.420206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.420206 (E_RNA) where: Base-Base interactions energy: -42.395 where: short stacking energy: -30.372 Base-Backbone interact. energy: -0.030 local terms energy: -52.995551 where: bonds (distance) C4'-P energy: -9.544 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -7.413 tors. eta vs tors. theta energy: -5.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -100.509582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.509582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.509582 (E_RNA) where: Base-Base interactions energy: -38.308 where: short stacking energy: -37.139 Base-Backbone interact. energy: 0.061 local terms energy: -62.262078 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -9.605 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: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -86.266630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.266630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.266630 (E_RNA) where: Base-Base interactions energy: -31.683 where: short stacking energy: -31.683 Base-Backbone interact. energy: -0.121 local terms energy: -54.462748 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -11.215 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -2.638 tors. eta vs tors. theta energy: -11.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -74.348182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.348182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.348182 (E_RNA) where: Base-Base interactions energy: -32.143 where: short stacking energy: -32.143 Base-Backbone interact. energy: -0.228 local terms energy: -41.977296 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -11.876 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -2.992 tors. eta vs tors. theta energy: -2.726 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: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -73.125830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.125830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.125830 (E_RNA) where: Base-Base interactions energy: -23.251 where: short stacking energy: -14.138 Base-Backbone interact. energy: -0.395 local terms energy: -49.479773 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: 0.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -171.758776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.758776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.758776 (E_RNA) where: Base-Base interactions energy: -98.354 where: short stacking energy: -47.796 Base-Backbone interact. energy: -2.007 local terms energy: -71.397890 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -15.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -181.246048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.246048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.246048 (E_RNA) where: Base-Base interactions energy: -109.015 where: short stacking energy: -54.756 Base-Backbone interact. energy: -0.486 local terms energy: -71.744782 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -13.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -187.259026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.259026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.259026 (E_RNA) where: Base-Base interactions energy: -119.854 where: short stacking energy: -53.572 Base-Backbone interact. energy: 0.223 local terms energy: -67.628090 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -11.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -173.523717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.523717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.523717 (E_RNA) where: Base-Base interactions energy: -104.833 where: short stacking energy: -54.724 Base-Backbone interact. energy: 1.391 local terms energy: -70.082125 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -16.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -136.208640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.208640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.208640 (E_RNA) where: Base-Base interactions energy: -74.024 where: short stacking energy: -48.728 Base-Backbone interact. energy: -0.130 local terms energy: -62.054954 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -10.960 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -10.869 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: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -93.401155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.401155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.401155 (E_RNA) where: Base-Base interactions energy: -44.201 where: short stacking energy: -27.421 Base-Backbone interact. energy: -0.381 local terms energy: -48.818664 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -11.504 flat angles P-C4'-P energy: -11.987 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: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -88.338464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.338464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.338464 (E_RNA) where: Base-Base interactions energy: -31.328 where: short stacking energy: -31.328 Base-Backbone interact. energy: -0.223 local terms energy: -56.787787 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -8.984 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -7.885 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: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -85.393311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.393311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.393311 (E_RNA) where: Base-Base interactions energy: -34.067 where: short stacking energy: -17.717 Base-Backbone interact. energy: -0.110 local terms energy: -51.216635 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -8.089 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -2.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -69.610365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.610365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.610365 (E_RNA) where: Base-Base interactions energy: -25.521 where: short stacking energy: -12.158 Base-Backbone interact. energy: -0.201 local terms energy: -43.888650 where: bonds (distance) C4'-P energy: -9.752 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: 1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -78.554299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.554299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.554299 (E_RNA) where: Base-Base interactions energy: -31.950 where: short stacking energy: -27.827 Base-Backbone interact. energy: -0.160 local terms energy: -46.444916 where: bonds (distance) C4'-P energy: -11.029 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: 2.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -179.129575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.129575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.129575 (E_RNA) where: Base-Base interactions energy: -109.376 where: short stacking energy: -55.571 Base-Backbone interact. energy: -0.115 local terms energy: -69.638368 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: -14.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -166.695752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.695752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.695752 (E_RNA) where: Base-Base interactions energy: -92.967 where: short stacking energy: -51.506 Base-Backbone interact. energy: -0.469 local terms energy: -73.258826 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -12.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -183.797576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.797576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.797576 (E_RNA) where: Base-Base interactions energy: -115.446 where: short stacking energy: -61.889 Base-Backbone interact. energy: -0.330 local terms energy: -68.021883 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -19.951 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: 18 Temperature: 1.050000 Total energy: -183.164206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.164206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.164206 (E_RNA) where: Base-Base interactions energy: -110.471 where: short stacking energy: -55.588 Base-Backbone interact. energy: -0.266 local terms energy: -72.427014 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -114.247836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.247836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.247836 (E_RNA) where: Base-Base interactions energy: -63.500 where: short stacking energy: -38.008 Base-Backbone interact. energy: -0.114 local terms energy: -50.633571 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -10.776 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -7.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -93.719606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.719606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.719606 (E_RNA) where: Base-Base interactions energy: -39.355 where: short stacking energy: -39.244 Base-Backbone interact. energy: -0.064 local terms energy: -54.300710 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -10.033 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -8.241 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: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -94.209668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.209668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.209668 (E_RNA) where: Base-Base interactions energy: -41.155 where: short stacking energy: -35.557 Base-Backbone interact. energy: -0.019 local terms energy: -53.035784 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -10.506 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -5.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -83.885695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.885695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.885695 (E_RNA) where: Base-Base interactions energy: -27.697 where: short stacking energy: -17.875 Base-Backbone interact. energy: -1.023 local terms energy: -55.165527 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -7.846 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: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -83.994786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.994786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.994786 (E_RNA) where: Base-Base interactions energy: -28.446 where: short stacking energy: -29.346 Base-Backbone interact. energy: -0.071 local terms energy: -55.477235 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -8.505 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -72.751466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.751466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.751466 (E_RNA) where: Base-Base interactions energy: -24.668 where: short stacking energy: -23.510 Base-Backbone interact. energy: -0.018 local terms energy: -48.064664 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -9.483 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -3.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -174.385940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.385940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.385940 (E_RNA) where: Base-Base interactions energy: -105.580 where: short stacking energy: -50.987 Base-Backbone interact. energy: -0.402 local terms energy: -68.404183 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -12.467 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -12.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -201.099021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.099021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.099021 (E_RNA) where: Base-Base interactions energy: -119.983 where: short stacking energy: -61.942 Base-Backbone interact. energy: -0.094 local terms energy: -81.022471 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -15.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -153.029026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.029026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.029026 (E_RNA) where: Base-Base interactions energy: -89.848 where: short stacking energy: -50.835 Base-Backbone interact. energy: -0.742 local terms energy: -62.438588 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -12.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -169.946446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.946446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.946446 (E_RNA) where: Base-Base interactions energy: -109.802 where: short stacking energy: -47.835 Base-Backbone interact. energy: -0.235 local terms energy: -59.910069 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -11.504 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: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -109.530774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.530774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.530774 (E_RNA) where: Base-Base interactions energy: -55.319 where: short stacking energy: -34.673 Base-Backbone interact. energy: 0.120 local terms energy: -54.332519 where: bonds (distance) C4'-P energy: -10.932 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -10.427 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -7.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -121.701523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.701523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.701523 (E_RNA) where: Base-Base interactions energy: -64.927 where: short stacking energy: -39.086 Base-Backbone interact. energy: -0.508 local terms energy: -56.266398 where: bonds (distance) C4'-P energy: -10.966 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -6.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -90.002342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.002342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.002342 (E_RNA) where: Base-Base interactions energy: -32.908 where: short stacking energy: -28.916 Base-Backbone interact. energy: -0.058 local terms energy: -57.036451 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -11.040 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -5.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -111.139448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.139448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.139448 (E_RNA) where: Base-Base interactions energy: -53.716 where: short stacking energy: -29.654 Base-Backbone interact. energy: -0.181 local terms energy: -57.243035 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -10.189 flat angles P-C4'-P energy: -7.118 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: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -81.659303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.659303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.659303 (E_RNA) where: Base-Base interactions energy: -40.149 where: short stacking energy: -18.400 Base-Backbone interact. energy: 0.623 local terms energy: -42.132474 where: bonds (distance) C4'-P energy: -7.195 bonds (distance) P-C4' energy: -9.440 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -70.577991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.577991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.577991 (E_RNA) where: Base-Base interactions energy: -22.880 where: short stacking energy: -19.671 Base-Backbone interact. energy: 0.124 local terms energy: -47.822130 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -11.546 flat angles C4'-P-C4' energy: -10.665 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -0.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -200.409909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.409909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.409909 (E_RNA) where: Base-Base interactions energy: -130.361 where: short stacking energy: -65.426 Base-Backbone interact. energy: -0.425 local terms energy: -69.624349 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -17.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -176.991652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.991652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.991652 (E_RNA) where: Base-Base interactions energy: -101.855 where: short stacking energy: -51.361 Base-Backbone interact. energy: -0.093 local terms energy: -75.043327 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -15.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -186.307033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.307033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.307033 (E_RNA) where: Base-Base interactions energy: -109.599 where: short stacking energy: -60.781 Base-Backbone interact. energy: -0.007 local terms energy: -76.701729 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -18.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -148.423517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.423517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.423517 (E_RNA) where: Base-Base interactions energy: -79.724 where: short stacking energy: -51.533 Base-Backbone interact. energy: -0.150 local terms energy: -68.549144 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -13.654 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: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -126.311788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.311788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.311788 (E_RNA) where: Base-Base interactions energy: -66.841 where: short stacking energy: -38.805 Base-Backbone interact. energy: -0.501 local terms energy: -58.969889 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -107.747808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.747808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.747808 (E_RNA) where: Base-Base interactions energy: -44.223 where: short stacking energy: -36.900 Base-Backbone interact. energy: -0.109 local terms energy: -63.416095 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -10.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -93.766594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.766594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.766594 (E_RNA) where: Base-Base interactions energy: -32.816 where: short stacking energy: -30.420 Base-Backbone interact. energy: -0.019 local terms energy: -60.931901 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -7.771 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -9.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -80.113741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.113741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.113741 (E_RNA) where: Base-Base interactions energy: -31.871 where: short stacking energy: -19.154 Base-Backbone interact. energy: -0.081 local terms energy: -48.162341 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: 0.532 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: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -92.617996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.617996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.617996 (E_RNA) where: Base-Base interactions energy: -40.572 where: short stacking energy: -39.065 Base-Backbone interact. energy: -0.073 local terms energy: -51.973238 where: bonds (distance) C4'-P energy: -10.729 bonds (distance) P-C4' energy: -12.762 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -69.795456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.795456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.795456 (E_RNA) where: Base-Base interactions energy: -27.007 where: short stacking energy: -25.963 Base-Backbone interact. energy: -0.614 local terms energy: -42.174555 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -5.987 flat angles C4'-P-C4' energy: -11.230 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: 0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -200.127870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.127870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.127870 (E_RNA) where: Base-Base interactions energy: -118.706 where: short stacking energy: -59.799 Base-Backbone interact. energy: -0.245 local terms energy: -81.176839 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -12.032 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: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -184.972946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.972946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.972946 (E_RNA) where: Base-Base interactions energy: -114.383 where: short stacking energy: -60.538 Base-Backbone interact. energy: -0.586 local terms energy: -70.003956 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -9.657 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -18.121 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: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -184.035853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.035853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.035853 (E_RNA) where: Base-Base interactions energy: -121.223 where: short stacking energy: -56.538 Base-Backbone interact. energy: -0.028 local terms energy: -62.784868 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -12.201 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -16.770 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: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -154.052077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.052077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.052077 (E_RNA) where: Base-Base interactions energy: -87.246 where: short stacking energy: -45.698 Base-Backbone interact. energy: -0.098 local terms energy: -66.708166 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -9.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -107.539004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.539004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.539004 (E_RNA) where: Base-Base interactions energy: -47.156 where: short stacking energy: -31.932 Base-Backbone interact. energy: -0.260 local terms energy: -60.122975 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -10.530 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -90.608879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.608879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.608879 (E_RNA) where: Base-Base interactions energy: -37.247 where: short stacking energy: -36.432 Base-Backbone interact. energy: -0.124 local terms energy: -53.238126 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -11.729 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -108.206820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.206820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.206820 (E_RNA) where: Base-Base interactions energy: -51.709 where: short stacking energy: -25.065 Base-Backbone interact. energy: -1.625 local terms energy: -54.873454 where: bonds (distance) C4'-P energy: -8.846 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -7.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -88.718492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.718492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.718492 (E_RNA) where: Base-Base interactions energy: -43.835 where: short stacking energy: -25.845 Base-Backbone interact. energy: 0.058 local terms energy: -44.942048 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -0.037 tors. eta vs tors. theta energy: -1.973 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: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -91.337365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.337365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.337365 (E_RNA) where: Base-Base interactions energy: -38.582 where: short stacking energy: -29.639 Base-Backbone interact. energy: -0.147 local terms energy: -52.608978 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -71.259916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.259916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.259916 (E_RNA) where: Base-Base interactions energy: -22.298 where: short stacking energy: -21.328 Base-Backbone interact. energy: -0.012 local terms energy: -48.950128 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -1.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -202.846248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.846248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.846248 (E_RNA) where: Base-Base interactions energy: -116.520 where: short stacking energy: -64.123 Base-Backbone interact. energy: 0.371 local terms energy: -86.698012 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -174.846922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.846922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.846922 (E_RNA) where: Base-Base interactions energy: -101.776 where: short stacking energy: -49.950 Base-Backbone interact. energy: -0.099 local terms energy: -72.972163 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -17.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -163.504409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.504409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.504409 (E_RNA) where: Base-Base interactions energy: -95.190 where: short stacking energy: -54.611 Base-Backbone interact. energy: -0.607 local terms energy: -67.708084 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -14.379 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -18.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -181.627800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.627800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.627800 (E_RNA) where: Base-Base interactions energy: -114.011 where: short stacking energy: -57.083 Base-Backbone interact. energy: 0.389 local terms energy: -68.005588 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -14.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -104.102380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.102380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.102380 (E_RNA) where: Base-Base interactions energy: -44.734 where: short stacking energy: -33.961 Base-Backbone interact. energy: -1.599 local terms energy: -57.768743 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -6.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -110.813796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.813796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.813796 (E_RNA) where: Base-Base interactions energy: -58.179 where: short stacking energy: -43.475 Base-Backbone interact. energy: -0.109 local terms energy: -52.526161 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -9.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -117.641308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.641308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.641308 (E_RNA) where: Base-Base interactions energy: -66.520 where: short stacking energy: -37.719 Base-Backbone interact. energy: -0.071 local terms energy: -51.049992 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -6.214 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: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -89.719998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.719998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.719998 (E_RNA) where: Base-Base interactions energy: -48.923 where: short stacking energy: -23.444 Base-Backbone interact. energy: -0.163 local terms energy: -40.633722 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -10.449 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: 3.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -97.769681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.769681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.769681 (E_RNA) where: Base-Base interactions energy: -53.495 where: short stacking energy: -32.637 Base-Backbone interact. energy: -0.144 local terms energy: -44.130691 where: bonds (distance) C4'-P energy: -10.348 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -9.072 flat angles P-C4'-P energy: -3.957 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -72.343298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.343298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.343298 (E_RNA) where: Base-Base interactions energy: -20.304 where: short stacking energy: -19.932 Base-Backbone interact. energy: -0.232 local terms energy: -51.807054 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -10.843 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -3.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -203.329828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.329828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.329828 (E_RNA) where: Base-Base interactions energy: -128.087 where: short stacking energy: -68.447 Base-Backbone interact. energy: -0.075 local terms energy: -75.167885 where: bonds (distance) C4'-P energy: -11.334 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -170.797299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.797299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.797299 (E_RNA) where: Base-Base interactions energy: -101.713 where: short stacking energy: -50.184 Base-Backbone interact. energy: -0.007 local terms energy: -69.077187 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -15.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -164.172954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.172954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.172954 (E_RNA) where: Base-Base interactions energy: -95.712 where: short stacking energy: -47.581 Base-Backbone interact. energy: -0.007 local terms energy: -68.454468 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -12.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -178.639493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.639493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.639493 (E_RNA) where: Base-Base interactions energy: -113.987 where: short stacking energy: -52.837 Base-Backbone interact. energy: -0.101 local terms energy: -64.551305 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -10.045 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -15.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -96.179445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.179445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.179445 (E_RNA) where: Base-Base interactions energy: -42.542 where: short stacking energy: -21.568 Base-Backbone interact. energy: -0.451 local terms energy: -53.186514 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -0.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -111.261674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.261674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.261674 (E_RNA) where: Base-Base interactions energy: -43.514 where: short stacking energy: -35.140 Base-Backbone interact. energy: -0.010 local terms energy: -67.737129 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -9.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -89.763400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.763400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.763400 (E_RNA) where: Base-Base interactions energy: -29.353 where: short stacking energy: -29.349 Base-Backbone interact. energy: -0.129 local terms energy: -60.281620 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -6.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -87.185805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.185805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.185805 (E_RNA) where: Base-Base interactions energy: -31.199 where: short stacking energy: -29.364 Base-Backbone interact. energy: -0.080 local terms energy: -55.906950 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -11.178 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -7.224 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: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -73.812981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.812981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.812981 (E_RNA) where: Base-Base interactions energy: -27.044 where: short stacking energy: -23.614 Base-Backbone interact. energy: -0.390 local terms energy: -46.378984 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -7.163 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -2.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -78.992939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.992939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.992939 (E_RNA) where: Base-Base interactions energy: -31.459 where: short stacking energy: -23.124 Base-Backbone interact. energy: -0.210 local terms energy: -47.323012 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -9.224 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -0.847 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: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -188.896932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.896932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.896932 (E_RNA) where: Base-Base interactions energy: -114.088 where: short stacking energy: -59.112 Base-Backbone interact. energy: -0.063 local terms energy: -74.746602 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -201.411970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.411970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.411970 (E_RNA) where: Base-Base interactions energy: -131.102 where: short stacking energy: -68.725 Base-Backbone interact. energy: -0.016 local terms energy: -70.294153 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -186.050999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.050999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.050999 (E_RNA) where: Base-Base interactions energy: -115.395 where: short stacking energy: -60.736 Base-Backbone interact. energy: -0.101 local terms energy: -70.555126 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -15.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -154.790910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.790910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.790910 (E_RNA) where: Base-Base interactions energy: -93.452 where: short stacking energy: -45.815 Base-Backbone interact. energy: -0.023 local terms energy: -61.316180 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -5.876 tors. eta vs tors. theta energy: -11.566 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: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -101.563546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.563546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.563546 (E_RNA) where: Base-Base interactions energy: -40.491 where: short stacking energy: -40.491 Base-Backbone interact. energy: -0.187 local terms energy: -60.885364 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -10.724 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -10.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -94.962132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.962132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.962132 (E_RNA) where: Base-Base interactions energy: -45.723 where: short stacking energy: -39.480 Base-Backbone interact. energy: 0.037 local terms energy: -49.275349 where: bonds (distance) C4'-P energy: -8.270 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -87.300964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.300964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.300964 (E_RNA) where: Base-Base interactions energy: -27.919 where: short stacking energy: -27.919 Base-Backbone interact. energy: -0.140 local terms energy: -59.242157 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -11.535 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -5.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -89.935531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.935531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.935531 (E_RNA) where: Base-Base interactions energy: -38.894 where: short stacking energy: -23.373 Base-Backbone interact. energy: -0.922 local terms energy: -50.119675 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -8.521 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -84.521002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.521002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.521002 (E_RNA) where: Base-Base interactions energy: -36.253 where: short stacking energy: -28.008 Base-Backbone interact. energy: -0.121 local terms energy: -48.147291 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -3.156 tors. eta vs tors. theta energy: -2.368 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: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -74.585446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.585446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.585446 (E_RNA) where: Base-Base interactions energy: -32.511 where: short stacking energy: -31.681 Base-Backbone interact. energy: 3.245 local terms energy: -45.319029 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -8.614 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -1.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -190.068079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.068079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.068079 (E_RNA) where: Base-Base interactions energy: -114.374 where: short stacking energy: -68.375 Base-Backbone interact. energy: -0.001 local terms energy: -75.694042 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -19.836 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: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -191.765751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.765751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.765751 (E_RNA) where: Base-Base interactions energy: -114.965 where: short stacking energy: -63.892 Base-Backbone interact. energy: -0.519 local terms energy: -76.282036 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -15.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -182.273677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.273677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.273677 (E_RNA) where: Base-Base interactions energy: -107.783 where: short stacking energy: -53.510 Base-Backbone interact. energy: -0.099 local terms energy: -74.392074 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -14.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -99.213689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.213689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.213689 (E_RNA) where: Base-Base interactions energy: -39.615 where: short stacking energy: -36.720 Base-Backbone interact. energy: -0.008 local terms energy: -59.590672 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -12.364 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -9.960 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: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -142.345161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.345161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.345161 (E_RNA) where: Base-Base interactions energy: -85.402 where: short stacking energy: -49.488 Base-Backbone interact. energy: -0.051 local terms energy: -56.892800 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -8.021 flat angles P-C4'-P energy: -1.743 tors. eta vs tors. theta energy: -14.841 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: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -98.776878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.776878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.776878 (E_RNA) where: Base-Base interactions energy: -50.024 where: short stacking energy: -41.334 Base-Backbone interact. energy: -0.139 local terms energy: -48.614814 where: bonds (distance) C4'-P energy: -6.655 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: -5.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -87.259639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.259639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.259639 (E_RNA) where: Base-Base interactions energy: -35.280 where: short stacking energy: -35.280 Base-Backbone interact. energy: -0.174 local terms energy: -51.805838 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -9.206 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -5.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -81.310755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.310755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.310755 (E_RNA) where: Base-Base interactions energy: -24.661 where: short stacking energy: -24.601 Base-Backbone interact. energy: -0.113 local terms energy: -56.537150 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -6.114 tors. eta vs tors. theta energy: -4.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -72.330314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.330314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.330314 (E_RNA) where: Base-Base interactions energy: -35.439 where: short stacking energy: -29.240 Base-Backbone interact. energy: -0.238 local terms energy: -36.653026 where: bonds (distance) C4'-P energy: -8.181 bonds (distance) P-C4' energy: -7.615 flat angles C4'-P-C4' energy: -10.628 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -1.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -77.786338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.786338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.786338 (E_RNA) where: Base-Base interactions energy: -21.720 where: short stacking energy: -19.720 Base-Backbone interact. energy: -1.066 local terms energy: -55.000667 where: bonds (distance) C4'-P energy: -10.990 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -3.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -199.210315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.210315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.210315 (E_RNA) where: Base-Base interactions energy: -125.251 where: short stacking energy: -56.224 Base-Backbone interact. energy: 0.453 local terms energy: -74.412184 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -183.752684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.752684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.752684 (E_RNA) where: Base-Base interactions energy: -119.180 where: short stacking energy: -60.584 Base-Backbone interact. energy: -0.013 local terms energy: -64.559365 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -10.327 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -181.183004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.183004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.183004 (E_RNA) where: Base-Base interactions energy: -113.019 where: short stacking energy: -52.636 Base-Backbone interact. energy: -0.152 local terms energy: -68.012595 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -14.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -108.146458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.146458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.146458 (E_RNA) where: Base-Base interactions energy: -44.921 where: short stacking energy: -44.921 Base-Backbone interact. energy: -0.006 local terms energy: -63.220258 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -10.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -130.087063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.087063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.087063 (E_RNA) where: Base-Base interactions energy: -74.197 where: short stacking energy: -30.050 Base-Backbone interact. energy: -0.566 local terms energy: -55.323902 where: bonds (distance) C4'-P energy: -8.097 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -4.847 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: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -87.977021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.977021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.977021 (E_RNA) where: Base-Base interactions energy: -36.701 where: short stacking energy: -35.763 Base-Backbone interact. energy: -0.134 local terms energy: -51.142091 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -10.633 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -4.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -100.228215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.228215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.228215 (E_RNA) where: Base-Base interactions energy: -42.032 where: short stacking energy: -33.072 Base-Backbone interact. energy: -0.165 local terms energy: -58.031039 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -6.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -85.434615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.434615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.434615 (E_RNA) where: Base-Base interactions energy: -33.046 where: short stacking energy: -29.156 Base-Backbone interact. energy: -0.262 local terms energy: -52.126302 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -9.020 flat angles P-C4'-P energy: -5.486 tors. eta vs tors. theta energy: -4.784 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: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -72.093518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.093518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.093518 (E_RNA) where: Base-Base interactions energy: -21.808 where: short stacking energy: -16.830 Base-Backbone interact. energy: 0.370 local terms energy: -50.655538 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -10.293 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -4.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -98.846773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.846773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.846773 (E_RNA) where: Base-Base interactions energy: -46.911 where: short stacking energy: -38.499 Base-Backbone interact. energy: -0.127 local terms energy: -51.808367 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -202.636878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.636878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.636878 (E_RNA) where: Base-Base interactions energy: -126.393 where: short stacking energy: -63.482 Base-Backbone interact. energy: -0.042 local terms energy: -76.201626 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -11.582 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: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -193.787706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.787706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.787706 (E_RNA) where: Base-Base interactions energy: -123.467 where: short stacking energy: -59.766 Base-Backbone interact. energy: -0.123 local terms energy: -70.197528 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -14.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -174.365418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.365418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.365418 (E_RNA) where: Base-Base interactions energy: -117.276 where: short stacking energy: -48.796 Base-Backbone interact. energy: -0.283 local terms energy: -56.806429 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -10.391 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: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -149.485955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.485955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.485955 (E_RNA) where: Base-Base interactions energy: -90.021 where: short stacking energy: -40.565 Base-Backbone interact. energy: -0.017 local terms energy: -59.447887 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -99.422687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.422687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.422687 (E_RNA) where: Base-Base interactions energy: -35.380 where: short stacking energy: -35.380 Base-Backbone interact. energy: -0.131 local terms energy: -63.911083 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -6.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -101.791368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.791368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.791368 (E_RNA) where: Base-Base interactions energy: -47.546 where: short stacking energy: -33.756 Base-Backbone interact. energy: -0.289 local terms energy: -53.956478 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -13.045 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -5.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -93.409917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.409917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.409917 (E_RNA) where: Base-Base interactions energy: -53.890 where: short stacking energy: -31.692 Base-Backbone interact. energy: -0.909 local terms energy: -38.610988 where: bonds (distance) C4'-P energy: -4.021 bonds (distance) P-C4' energy: -11.376 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -1.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -89.400049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.400049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.400049 (E_RNA) where: Base-Base interactions energy: -25.913 where: short stacking energy: -25.913 Base-Backbone interact. energy: -0.231 local terms energy: -63.255863 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -7.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -78.106418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.106418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.106418 (E_RNA) where: Base-Base interactions energy: -27.680 where: short stacking energy: -24.077 Base-Backbone interact. energy: -0.008 local terms energy: -50.418259 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -8.554 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -0.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -117.032463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.032463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.032463 (E_RNA) where: Base-Base interactions energy: -70.492 where: short stacking energy: -35.797 Base-Backbone interact. energy: 0.039 local terms energy: -46.578776 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -10.366 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -3.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -204.830778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.830778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.830778 (E_RNA) where: Base-Base interactions energy: -128.158 where: short stacking energy: -63.740 Base-Backbone interact. energy: -0.095 local terms energy: -76.578221 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -12.210 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: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -204.783064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.783064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.783064 (E_RNA) where: Base-Base interactions energy: -127.642 where: short stacking energy: -63.962 Base-Backbone interact. energy: -0.353 local terms energy: -76.787937 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -13.650 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -21.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -170.592379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.592379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.592379 (E_RNA) where: Base-Base interactions energy: -100.377 where: short stacking energy: -51.772 Base-Backbone interact. energy: -0.051 local terms energy: -70.164395 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -14.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -169.601888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.601888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.601888 (E_RNA) where: Base-Base interactions energy: -110.417 where: short stacking energy: -62.767 Base-Backbone interact. energy: -0.022 local terms energy: -59.162180 where: bonds (distance) C4'-P energy: -10.538 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -13.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -106.669488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.669488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.669488 (E_RNA) where: Base-Base interactions energy: -45.944 where: short stacking energy: -31.950 Base-Backbone interact. energy: 0.340 local terms energy: -61.064864 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -112.935693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.935693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.935693 (E_RNA) where: Base-Base interactions energy: -53.124 where: short stacking energy: -53.124 Base-Backbone interact. energy: -0.075 local terms energy: -59.736260 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -94.665234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.665234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.665234 (E_RNA) where: Base-Base interactions energy: -38.163 where: short stacking energy: -32.776 Base-Backbone interact. energy: -0.182 local terms energy: -56.320404 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -85.378808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.378808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.378808 (E_RNA) where: Base-Base interactions energy: -38.702 where: short stacking energy: -22.470 Base-Backbone interact. energy: -1.039 local terms energy: -45.637407 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -5.672 tors. eta vs tors. theta energy: -1.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -100.879324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.879324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.879324 (E_RNA) where: Base-Base interactions energy: -57.162 where: short stacking energy: -36.770 Base-Backbone interact. energy: 0.273 local terms energy: -43.989760 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -11.338 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -3.902 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -70.999792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.999792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.999792 (E_RNA) where: Base-Base interactions energy: -21.737 where: short stacking energy: -21.151 Base-Backbone interact. energy: -0.275 local terms energy: -48.987769 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -11.690 flat angles C4'-P-C4' energy: -12.231 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -199.571077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.571077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.571077 (E_RNA) where: Base-Base interactions energy: -126.366 where: short stacking energy: -63.224 Base-Backbone interact. energy: -0.157 local terms energy: -73.048160 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -202.782525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.782525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.782525 (E_RNA) where: Base-Base interactions energy: -128.891 where: short stacking energy: -65.781 Base-Backbone interact. energy: -0.013 local terms energy: -73.878302 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -18.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -166.616775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.616775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.616775 (E_RNA) where: Base-Base interactions energy: -95.351 where: short stacking energy: -55.102 Base-Backbone interact. energy: -0.288 local terms energy: -70.977264 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -15.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -156.197898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.197898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.197898 (E_RNA) where: Base-Base interactions energy: -95.901 where: short stacking energy: -44.762 Base-Backbone interact. energy: 1.138 local terms energy: -61.434250 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -99.158661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.158661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.158661 (E_RNA) where: Base-Base interactions energy: -37.422 where: short stacking energy: -28.687 Base-Backbone interact. energy: -0.103 local terms energy: -61.633621 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -6.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -97.485589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.485589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.485589 (E_RNA) where: Base-Base interactions energy: -39.968 where: short stacking energy: -39.968 Base-Backbone interact. energy: -0.003 local terms energy: -57.514299 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -7.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -96.049779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.049779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.049779 (E_RNA) where: Base-Base interactions energy: -33.993 where: short stacking energy: -33.993 Base-Backbone interact. energy: -0.118 local terms energy: -61.939051 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -5.145 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: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -90.862899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.862899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.862899 (E_RNA) where: Base-Base interactions energy: -32.867 where: short stacking energy: -32.867 Base-Backbone interact. energy: -0.068 local terms energy: -57.928502 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -6.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -74.631864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.631864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.631864 (E_RNA) where: Base-Base interactions energy: -35.373 where: short stacking energy: -26.248 Base-Backbone interact. energy: -0.192 local terms energy: -39.067162 where: bonds (distance) C4'-P energy: -9.908 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -3.053 tors. eta vs tors. theta energy: -0.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -74.064591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.064591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.064591 (E_RNA) where: Base-Base interactions energy: -22.310 where: short stacking energy: -22.310 Base-Backbone interact. energy: -1.553 local terms energy: -50.201486 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: 2.010 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: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -179.907230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.907230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.907230 (E_RNA) where: Base-Base interactions energy: -111.516 where: short stacking energy: -49.035 Base-Backbone interact. energy: -0.141 local terms energy: -68.250010 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -9.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -200.396216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.396216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.396216 (E_RNA) where: Base-Base interactions energy: -125.307 where: short stacking energy: -60.877 Base-Backbone interact. energy: -0.098 local terms energy: -74.991524 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -17.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -172.802195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.802195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.802195 (E_RNA) where: Base-Base interactions energy: -105.749 where: short stacking energy: -46.475 Base-Backbone interact. energy: -0.152 local terms energy: -66.901153 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -10.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -155.588783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.588783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.588783 (E_RNA) where: Base-Base interactions energy: -96.649 where: short stacking energy: -49.529 Base-Backbone interact. energy: -0.103 local terms energy: -58.836437 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -11.494 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -4.639 tors. eta vs tors. theta energy: -15.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -107.800318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.800318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.800318 (E_RNA) where: Base-Base interactions energy: -50.285 where: short stacking energy: -39.037 Base-Backbone interact. energy: -0.104 local terms energy: -57.410854 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -7.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -102.905378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.905378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.905378 (E_RNA) where: Base-Base interactions energy: -44.046 where: short stacking energy: -42.207 Base-Backbone interact. energy: -0.348 local terms energy: -58.510985 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -3.517 tors. eta vs tors. theta energy: -10.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -93.658287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.658287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.658287 (E_RNA) where: Base-Base interactions energy: -44.935 where: short stacking energy: -43.107 Base-Backbone interact. energy: -0.076 local terms energy: -48.647962 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -5.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -84.965505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.965505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.965505 (E_RNA) where: Base-Base interactions energy: -27.434 where: short stacking energy: -27.434 Base-Backbone interact. energy: -0.105 local terms energy: -57.426545 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -3.508 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: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -84.466283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.466283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.466283 (E_RNA) where: Base-Base interactions energy: -38.102 where: short stacking energy: -35.720 Base-Backbone interact. energy: 3.375 local terms energy: -49.739043 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -7.315 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -6.986 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: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -83.352109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.352109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.352109 (E_RNA) where: Base-Base interactions energy: -30.538 where: short stacking energy: -23.146 Base-Backbone interact. energy: -0.148 local terms energy: -52.665215 where: bonds (distance) C4'-P energy: -9.987 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -10.508 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -8.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -201.286854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.286854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.286854 (E_RNA) where: Base-Base interactions energy: -130.809 where: short stacking energy: -64.579 Base-Backbone interact. energy: -0.123 local terms energy: -70.355005 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -3.622 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -186.706405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.706405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.706405 (E_RNA) where: Base-Base interactions energy: -113.958 where: short stacking energy: -59.529 Base-Backbone interact. energy: -0.120 local terms energy: -72.628294 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -11.595 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: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -176.132027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.132027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.132027 (E_RNA) where: Base-Base interactions energy: -111.016 where: short stacking energy: -59.403 Base-Backbone interact. energy: -0.072 local terms energy: -65.044305 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -11.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -141.575932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.575932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.575932 (E_RNA) where: Base-Base interactions energy: -75.877 where: short stacking energy: -36.073 Base-Backbone interact. energy: -0.694 local terms energy: -65.005088 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -9.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -106.916411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.916411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.916411 (E_RNA) where: Base-Base interactions energy: -48.309 where: short stacking energy: -31.267 Base-Backbone interact. energy: -0.088 local terms energy: -58.518587 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -7.027 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: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -89.815228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.815228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.815228 (E_RNA) where: Base-Base interactions energy: -27.792 where: short stacking energy: -27.269 Base-Backbone interact. energy: 0.076 local terms energy: -62.099346 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -10.987 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -5.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -91.311936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.311936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.311936 (E_RNA) where: Base-Base interactions energy: -35.414 where: short stacking energy: -27.627 Base-Backbone interact. energy: -0.147 local terms energy: -55.751012 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -1.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -78.905489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.905489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.905489 (E_RNA) where: Base-Base interactions energy: -22.780 where: short stacking energy: -20.632 Base-Backbone interact. energy: 0.259 local terms energy: -56.384194 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -3.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -84.267386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.267386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.267386 (E_RNA) where: Base-Base interactions energy: -34.081 where: short stacking energy: -19.712 Base-Backbone interact. energy: -0.087 local terms energy: -50.099080 where: bonds (distance) C4'-P energy: -9.850 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -71.380627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.380627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.380627 (E_RNA) where: Base-Base interactions energy: -23.223 where: short stacking energy: -23.623 Base-Backbone interact. energy: -0.124 local terms energy: -48.033699 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -8.362 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -4.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -206.330733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.330733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.330733 (E_RNA) where: Base-Base interactions energy: -134.844 where: short stacking energy: -62.301 Base-Backbone interact. energy: -0.506 local terms energy: -70.981150 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -19.317 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: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -189.234323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.234323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.234323 (E_RNA) where: Base-Base interactions energy: -109.314 where: short stacking energy: -60.178 Base-Backbone interact. energy: 0.685 local terms energy: -80.605576 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -178.169193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.169193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.169193 (E_RNA) where: Base-Base interactions energy: -109.901 where: short stacking energy: -56.550 Base-Backbone interact. energy: -0.236 local terms energy: -68.031279 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -11.450 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: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -190.177187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.177187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.177187 (E_RNA) where: Base-Base interactions energy: -115.890 where: short stacking energy: -56.055 Base-Backbone interact. energy: -0.053 local terms energy: -74.234944 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -19.006 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: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -101.691300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.691300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.691300 (E_RNA) where: Base-Base interactions energy: -45.619 where: short stacking energy: -38.973 Base-Backbone interact. energy: -0.051 local terms energy: -56.020971 where: bonds (distance) C4'-P energy: -11.011 bonds (distance) P-C4' energy: -13.057 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -9.288 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: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -89.435914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.435914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.435914 (E_RNA) where: Base-Base interactions energy: -41.619 where: short stacking energy: -26.967 Base-Backbone interact. energy: -0.128 local terms energy: -47.688373 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -11.888 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -3.563 tors. eta vs tors. theta energy: -7.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -92.399289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.399289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.399289 (E_RNA) where: Base-Base interactions energy: -44.192 where: short stacking energy: -44.192 Base-Backbone interact. energy: -1.007 local terms energy: -47.200311 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -6.242 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -4.012 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -105.229619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.229619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.229619 (E_RNA) where: Base-Base interactions energy: -46.552 where: short stacking energy: -32.429 Base-Backbone interact. energy: 2.296 local terms energy: -60.973695 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -5.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -88.916534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.916534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.916534 (E_RNA) where: Base-Base interactions energy: -46.145 where: short stacking energy: -26.597 Base-Backbone interact. energy: 0.243 local terms energy: -43.014695 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -8.619 flat angles P-C4'-P energy: -3.390 tors. eta vs tors. theta energy: -5.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -70.095605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.095605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.095605 (E_RNA) where: Base-Base interactions energy: -17.502 where: short stacking energy: -17.502 Base-Backbone interact. energy: -0.163 local terms energy: -52.430529 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: 0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -204.257334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.257334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.257334 (E_RNA) where: Base-Base interactions energy: -127.265 where: short stacking energy: -67.452 Base-Backbone interact. energy: -0.108 local terms energy: -76.884168 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -3.966 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: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -185.752164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.752164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.752164 (E_RNA) where: Base-Base interactions energy: -115.249 where: short stacking energy: -57.785 Base-Backbone interact. energy: -0.001 local terms energy: -70.502195 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -10.785 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -14.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -178.421617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.421617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.421617 (E_RNA) where: Base-Base interactions energy: -112.189 where: short stacking energy: -51.981 Base-Backbone interact. energy: 1.092 local terms energy: -67.324217 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -161.453160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.453160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.453160 (E_RNA) where: Base-Base interactions energy: -96.834 where: short stacking energy: -40.866 Base-Backbone interact. energy: -0.174 local terms energy: -64.444742 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -10.253 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: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -125.744460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.744460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.744460 (E_RNA) where: Base-Base interactions energy: -63.858 where: short stacking energy: -34.910 Base-Backbone interact. energy: -0.453 local terms energy: -61.433710 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -5.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -90.939505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.939505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.939505 (E_RNA) where: Base-Base interactions energy: -34.636 where: short stacking energy: -34.367 Base-Backbone interact. energy: 2.906 local terms energy: -59.209597 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -5.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -90.813730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.813730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.813730 (E_RNA) where: Base-Base interactions energy: -42.244 where: short stacking energy: -37.713 Base-Backbone interact. energy: -0.152 local terms energy: -48.417593 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -7.016 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -8.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -82.656440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.656440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.656440 (E_RNA) where: Base-Base interactions energy: -31.357 where: short stacking energy: -28.752 Base-Backbone interact. energy: -0.799 local terms energy: -50.499787 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -11.440 flat angles C4'-P-C4' energy: -10.473 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -77.980439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.980439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.980439 (E_RNA) where: Base-Base interactions energy: -25.344 where: short stacking energy: -23.086 Base-Backbone interact. energy: -0.471 local terms energy: -52.165570 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: 0.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -80.822008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.822008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.822008 (E_RNA) where: Base-Base interactions energy: -30.128 where: short stacking energy: -27.963 Base-Backbone interact. energy: -0.360 local terms energy: -50.333831 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -11.980 flat angles C4'-P-C4' energy: -10.875 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -6.012 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: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -205.536486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.536486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.536486 (E_RNA) where: Base-Base interactions energy: -129.745 where: short stacking energy: -61.597 Base-Backbone interact. energy: -0.871 local terms energy: -74.920135 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -18.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -192.613593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.613593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.613593 (E_RNA) where: Base-Base interactions energy: -119.233 where: short stacking energy: -59.039 Base-Backbone interact. energy: 0.951 local terms energy: -74.331523 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -12.431 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: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -181.598178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.598178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.598178 (E_RNA) where: Base-Base interactions energy: -111.213 where: short stacking energy: -61.292 Base-Backbone interact. energy: -1.185 local terms energy: -69.199949 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -13.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -175.701044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.701044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.701044 (E_RNA) where: Base-Base interactions energy: -102.480 where: short stacking energy: -50.814 Base-Backbone interact. energy: -0.007 local terms energy: -73.213885 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -15.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -146.004809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.004809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.004809 (E_RNA) where: Base-Base interactions energy: -86.273 where: short stacking energy: -39.018 Base-Backbone interact. energy: -0.227 local terms energy: -59.504637 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -7.976 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: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -93.958006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.958006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.958006 (E_RNA) where: Base-Base interactions energy: -41.460 where: short stacking energy: -24.558 Base-Backbone interact. energy: -0.164 local terms energy: -52.334303 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -10.531 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -95.388308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.388308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.388308 (E_RNA) where: Base-Base interactions energy: -40.383 where: short stacking energy: -34.242 Base-Backbone interact. energy: -0.356 local terms energy: -54.649981 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -11.474 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -1.836 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: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -92.177590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.177590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.177590 (E_RNA) where: Base-Base interactions energy: -41.911 where: short stacking energy: -33.104 Base-Backbone interact. energy: -0.102 local terms energy: -50.164660 where: bonds (distance) C4'-P energy: -9.630 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -10.382 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -7.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -76.499914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.499914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.499914 (E_RNA) where: Base-Base interactions energy: -30.506 where: short stacking energy: -30.506 Base-Backbone interact. energy: -0.108 local terms energy: -45.885249 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -11.751 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -1.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -73.632301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.632301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.632301 (E_RNA) where: Base-Base interactions energy: -29.066 where: short stacking energy: -22.747 Base-Backbone interact. energy: 0.200 local terms energy: -44.766639 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -9.156 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -2.173 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: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -186.751279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.751279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.751279 (E_RNA) where: Base-Base interactions energy: -120.652 where: short stacking energy: -56.802 Base-Backbone interact. energy: -0.045 local terms energy: -66.054176 where: bonds (distance) C4'-P energy: -10.080 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -15.319 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: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -194.311880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.311880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.311880 (E_RNA) where: Base-Base interactions energy: -127.143 where: short stacking energy: -59.113 Base-Backbone interact. energy: -0.176 local terms energy: -66.992891 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -15.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -182.003554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.003554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.003554 (E_RNA) where: Base-Base interactions energy: -116.634 where: short stacking energy: -63.443 Base-Backbone interact. energy: -0.077 local terms energy: -65.291750 where: bonds (distance) C4'-P energy: -10.110 bonds (distance) P-C4' energy: -11.724 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -155.826412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.826412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.826412 (E_RNA) where: Base-Base interactions energy: -89.127 where: short stacking energy: -52.436 Base-Backbone interact. energy: -0.031 local terms energy: -66.668170 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -12.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -158.788836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.788836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.788836 (E_RNA) where: Base-Base interactions energy: -94.824 where: short stacking energy: -57.386 Base-Backbone interact. energy: -0.002 local terms energy: -63.963537 where: bonds (distance) C4'-P energy: -9.421 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -15.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -84.080690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.080690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.080690 (E_RNA) where: Base-Base interactions energy: -26.440 where: short stacking energy: -22.494 Base-Backbone interact. energy: -0.081 local terms energy: -57.558763 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -0.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -87.855348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.855348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.855348 (E_RNA) where: Base-Base interactions energy: -32.719 where: short stacking energy: -32.719 Base-Backbone interact. energy: -0.001 local terms energy: -55.135329 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -90.733923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.733923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.733923 (E_RNA) where: Base-Base interactions energy: -30.584 where: short stacking energy: -22.838 Base-Backbone interact. energy: -0.090 local terms energy: -60.059487 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -3.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -83.351157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.351157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.351157 (E_RNA) where: Base-Base interactions energy: -35.873 where: short stacking energy: -35.873 Base-Backbone interact. energy: -0.003 local terms energy: -47.474986 where: bonds (distance) C4'-P energy: -8.125 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -94.567413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.567413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.567413 (E_RNA) where: Base-Base interactions energy: -54.211 where: short stacking energy: -23.758 Base-Backbone interact. energy: -0.329 local terms energy: -40.027174 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -5.005 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: 2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -188.407459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.407459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.407459 (E_RNA) where: Base-Base interactions energy: -113.080 where: short stacking energy: -60.273 Base-Backbone interact. energy: -0.019 local terms energy: -75.308857 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -16.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -194.998437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.998437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.998437 (E_RNA) where: Base-Base interactions energy: -120.949 where: short stacking energy: -65.005 Base-Backbone interact. energy: -0.003 local terms energy: -74.046496 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -18.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -168.569861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.569861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.569861 (E_RNA) where: Base-Base interactions energy: -101.882 where: short stacking energy: -58.353 Base-Backbone interact. energy: -0.041 local terms energy: -66.646984 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -13.121 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: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -187.571490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.571490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.571490 (E_RNA) where: Base-Base interactions energy: -116.192 where: short stacking energy: -55.525 Base-Backbone interact. energy: -0.053 local terms energy: -71.325933 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -17.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -141.255789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.255789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.255789 (E_RNA) where: Base-Base interactions energy: -87.985 where: short stacking energy: -39.768 Base-Backbone interact. energy: -0.733 local terms energy: -52.537315 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -5.098 tors. eta vs tors. theta energy: -8.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -90.302232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.302232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.302232 (E_RNA) where: Base-Base interactions energy: -44.053 where: short stacking energy: -39.327 Base-Backbone interact. energy: 0.841 local terms energy: -47.090614 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -9.685 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -5.738 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -81.502730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.502730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.502730 (E_RNA) where: Base-Base interactions energy: -29.421 where: short stacking energy: -28.377 Base-Backbone interact. energy: -0.118 local terms energy: -51.963650 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -11.217 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -6.501 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: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -85.698228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.698228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.698228 (E_RNA) where: Base-Base interactions energy: -36.211 where: short stacking energy: -25.110 Base-Backbone interact. energy: -0.131 local terms energy: -49.356561 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -10.520 flat angles C4'-P-C4' energy: -10.385 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -4.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -85.507963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.507963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.507963 (E_RNA) where: Base-Base interactions energy: -34.652 where: short stacking energy: -34.652 Base-Backbone interact. energy: -0.138 local terms energy: -50.718319 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -10.540 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -3.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -71.446261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.446261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.446261 (E_RNA) where: Base-Base interactions energy: -20.550 where: short stacking energy: -19.324 Base-Backbone interact. energy: -0.106 local terms energy: -50.790478 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -12.081 flat angles P-C4'-P energy: -10.297 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: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -190.700513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.700513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.700513 (E_RNA) where: Base-Base interactions energy: -115.886 where: short stacking energy: -61.907 Base-Backbone interact. energy: -0.002 local terms energy: -74.812562 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -10.707 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: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -191.103591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.103591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.103591 (E_RNA) where: Base-Base interactions energy: -127.889 where: short stacking energy: -52.158 Base-Backbone interact. energy: -0.201 local terms energy: -63.014030 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -11.694 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -13.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -165.780081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.780081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.780081 (E_RNA) where: Base-Base interactions energy: -99.935 where: short stacking energy: -49.643 Base-Backbone interact. energy: -1.393 local terms energy: -64.452391 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -11.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -177.592100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.592100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.592100 (E_RNA) where: Base-Base interactions energy: -109.079 where: short stacking energy: -59.600 Base-Backbone interact. energy: -0.124 local terms energy: -68.388696 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -8.965 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -142.742358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.742358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.742358 (E_RNA) where: Base-Base interactions energy: -93.600 where: short stacking energy: -25.610 Base-Backbone interact. energy: -0.222 local terms energy: -48.920592 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -12.721 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -3.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -116.321534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.321534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.321534 (E_RNA) where: Base-Base interactions energy: -59.641 where: short stacking energy: -33.597 Base-Backbone interact. energy: -0.178 local terms energy: -56.502340 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -5.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -88.128726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.128726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.128726 (E_RNA) where: Base-Base interactions energy: -29.245 where: short stacking energy: -20.430 Base-Backbone interact. energy: -0.566 local terms energy: -58.318429 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -5.888 tors. eta vs tors. theta energy: -5.819 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: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -84.616106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.616106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.616106 (E_RNA) where: Base-Base interactions energy: -36.079 where: short stacking energy: -32.254 Base-Backbone interact. energy: 0.260 local terms energy: -48.796781 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -6.378 flat angles C4'-P-C4' energy: -10.363 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -4.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -72.945884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.945884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.945884 (E_RNA) where: Base-Base interactions energy: -19.576 where: short stacking energy: -19.576 Base-Backbone interact. energy: -0.487 local terms energy: -52.882703 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -72.453669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.453669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.453669 (E_RNA) where: Base-Base interactions energy: -26.075 where: short stacking energy: -22.749 Base-Backbone interact. energy: -0.398 local terms energy: -45.981411 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: 3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -203.481411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.481411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.481411 (E_RNA) where: Base-Base interactions energy: -135.063 where: short stacking energy: -62.880 Base-Backbone interact. energy: 0.810 local terms energy: -69.228001 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -15.793 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: 38 Temperature: 0.950000 Total energy: -188.681347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.681347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.681347 (E_RNA) where: Base-Base interactions energy: -113.538 where: short stacking energy: -49.125 Base-Backbone interact. energy: -0.002 local terms energy: -75.140789 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -11.664 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -172.498331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.498331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.498331 (E_RNA) where: Base-Base interactions energy: -100.572 where: short stacking energy: -46.709 Base-Backbone interact. energy: -0.001 local terms energy: -71.925478 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -17.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -146.661868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.661868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.661868 (E_RNA) where: Base-Base interactions energy: -89.634 where: short stacking energy: -46.973 Base-Backbone interact. energy: -0.004 local terms energy: -57.023887 where: bonds (distance) C4'-P energy: -9.858 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -12.701 flat angles P-C4'-P energy: -5.322 tors. eta vs tors. theta energy: -15.661 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: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -142.980149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.980149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.980149 (E_RNA) where: Base-Base interactions energy: -94.936 where: short stacking energy: -32.962 Base-Backbone interact. energy: 0.564 local terms energy: -48.608218 where: bonds (distance) C4'-P energy: -9.445 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -5.290 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -5.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -86.899682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.899682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.899682 (E_RNA) where: Base-Base interactions energy: -40.935 where: short stacking energy: -29.428 Base-Backbone interact. energy: -0.053 local terms energy: -45.911643 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -11.305 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: 4.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -88.973779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.973779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.973779 (E_RNA) where: Base-Base interactions energy: -36.149 where: short stacking energy: -34.047 Base-Backbone interact. energy: -0.088 local terms energy: -52.736794 where: bonds (distance) C4'-P energy: -6.610 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -79.114034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.114034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.114034 (E_RNA) where: Base-Base interactions energy: -28.371 where: short stacking energy: -25.416 Base-Backbone interact. energy: -0.091 local terms energy: -50.652247 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: 0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -81.842312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.842312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.842312 (E_RNA) where: Base-Base interactions energy: -35.460 where: short stacking energy: -28.746 Base-Backbone interact. energy: -0.100 local terms energy: -46.282316 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -12.493 flat angles C4'-P-C4' energy: -9.828 flat angles P-C4'-P energy: -4.243 tors. eta vs tors. theta energy: -4.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -76.701649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.701649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.701649 (E_RNA) where: Base-Base interactions energy: -29.133 where: short stacking energy: -23.491 Base-Backbone interact. energy: -0.180 local terms energy: -47.388117 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -8.141 flat angles C4'-P-C4' energy: -11.615 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -203.336882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.336882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.336882 (E_RNA) where: Base-Base interactions energy: -133.402 where: short stacking energy: -68.912 Base-Backbone interact. energy: -0.099 local terms energy: -69.836387 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -11.421 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -191.377553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.377553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.377553 (E_RNA) where: Base-Base interactions energy: -119.341 where: short stacking energy: -58.296 Base-Backbone interact. energy: -0.004 local terms energy: -72.032658 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -185.910931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.910931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.910931 (E_RNA) where: Base-Base interactions energy: -121.576 where: short stacking energy: -52.425 Base-Backbone interact. energy: -0.364 local terms energy: -63.971381 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -12.361 flat angles C4'-P-C4' energy: -12.481 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -13.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -147.079580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.079580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.079580 (E_RNA) where: Base-Base interactions energy: -93.103 where: short stacking energy: -33.788 Base-Backbone interact. energy: -0.081 local terms energy: -53.895184 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -12.299 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -4.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -124.954246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.954246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.954246 (E_RNA) where: Base-Base interactions energy: -77.169 where: short stacking energy: -33.585 Base-Backbone interact. energy: -0.017 local terms energy: -47.768679 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -9.551 flat angles C4'-P-C4' energy: -7.992 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -4.111 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: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -84.131044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.131044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.131044 (E_RNA) where: Base-Base interactions energy: -29.952 where: short stacking energy: -27.902 Base-Backbone interact. energy: -0.447 local terms energy: -53.732541 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -9.168 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -5.797 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: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -94.402668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.402668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.402668 (E_RNA) where: Base-Base interactions energy: -36.789 where: short stacking energy: -30.527 Base-Backbone interact. energy: -0.014 local terms energy: -57.598770 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -9.827 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -5.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -74.912802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.912802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.912802 (E_RNA) where: Base-Base interactions energy: -26.764 where: short stacking energy: -26.764 Base-Backbone interact. energy: 0.782 local terms energy: -48.930907 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -10.400 flat angles P-C4'-P energy: -3.494 tors. eta vs tors. theta energy: -4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -73.904687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.904687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.904687 (E_RNA) where: Base-Base interactions energy: -27.702 where: short stacking energy: -17.554 Base-Backbone interact. energy: -0.264 local terms energy: -45.938759 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -10.449 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: 1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -80.585248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.585248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.585248 (E_RNA) where: Base-Base interactions energy: -29.007 where: short stacking energy: -27.116 Base-Backbone interact. energy: -0.597 local terms energy: -50.981161 where: bonds (distance) C4'-P energy: -6.987 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -6.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -201.039736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.039736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.039736 (E_RNA) where: Base-Base interactions energy: -124.769 where: short stacking energy: -58.833 Base-Backbone interact. energy: -0.084 local terms energy: -76.185905 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -9.559 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: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -193.762741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.762741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.762741 (E_RNA) where: Base-Base interactions energy: -119.008 where: short stacking energy: -58.934 Base-Backbone interact. energy: -0.705 local terms energy: -74.049900 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -12.805 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -17.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -150.054884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.054884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.054884 (E_RNA) where: Base-Base interactions energy: -80.699 where: short stacking energy: -47.718 Base-Backbone interact. energy: -0.028 local terms energy: -69.328325 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -13.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -183.681227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.681227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.681227 (E_RNA) where: Base-Base interactions energy: -121.456 where: short stacking energy: -56.729 Base-Backbone interact. energy: -0.178 local terms energy: -62.047369 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -4.541 tors. eta vs tors. theta energy: -15.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -95.692524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.692524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.692524 (E_RNA) where: Base-Base interactions energy: -41.013 where: short stacking energy: -28.647 Base-Backbone interact. energy: -0.266 local terms energy: -54.413431 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -2.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -125.934773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.934773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.934773 (E_RNA) where: Base-Base interactions energy: -69.582 where: short stacking energy: -34.120 Base-Backbone interact. energy: 0.313 local terms energy: -56.665702 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -10.189 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -9.403 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: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -84.254322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.254322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.254322 (E_RNA) where: Base-Base interactions energy: -38.238 where: short stacking energy: -37.360 Base-Backbone interact. energy: -0.102 local terms energy: -45.914869 where: bonds (distance) C4'-P energy: -5.665 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -3.923 tors. eta vs tors. theta energy: -9.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -82.315183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.315183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.315183 (E_RNA) where: Base-Base interactions energy: -33.361 where: short stacking energy: -25.967 Base-Backbone interact. energy: -0.112 local terms energy: -48.842016 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -11.782 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -85.557856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.557856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.557856 (E_RNA) where: Base-Base interactions energy: -25.258 where: short stacking energy: -23.272 Base-Backbone interact. energy: -0.073 local terms energy: -60.226039 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -8.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -77.611532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.611532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.611532 (E_RNA) where: Base-Base interactions energy: -22.220 where: short stacking energy: -22.220 Base-Backbone interact. energy: -0.160 local terms energy: -55.232134 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -3.365 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: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -203.919617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.919617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.919617 (E_RNA) where: Base-Base interactions energy: -129.470 where: short stacking energy: -60.419 Base-Backbone interact. energy: -0.152 local terms energy: -74.297782 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -19.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -161.551433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.551433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.551433 (E_RNA) where: Base-Base interactions energy: -102.843 where: short stacking energy: -38.422 Base-Backbone interact. energy: -0.147 local terms energy: -58.562044 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -6.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -195.845081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.845081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.845081 (E_RNA) where: Base-Base interactions energy: -118.867 where: short stacking energy: -64.631 Base-Backbone interact. energy: -0.266 local terms energy: -76.711635 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -114.097414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.097414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.097414 (E_RNA) where: Base-Base interactions energy: -49.985 where: short stacking energy: -49.822 Base-Backbone interact. energy: -0.105 local terms energy: -64.007130 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -173.003230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.003230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.003230 (E_RNA) where: Base-Base interactions energy: -118.539 where: short stacking energy: -48.863 Base-Backbone interact. energy: -0.030 local terms energy: -54.434478 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -7.722 flat angles P-C4'-P energy: -6.672 tors. eta vs tors. theta energy: -15.640 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: 41 Temperature: 1.150000 Total energy: -91.433058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.433058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.433058 (E_RNA) where: Base-Base interactions energy: -39.504 where: short stacking energy: -39.504 Base-Backbone interact. energy: 1.068 local terms energy: -52.996093 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -2.902 tors. eta vs tors. theta energy: -8.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -91.466290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.466290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.466290 (E_RNA) where: Base-Base interactions energy: -34.705 where: short stacking energy: -31.665 Base-Backbone interact. energy: -0.182 local terms energy: -56.579144 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -3.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -91.216109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.216109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.216109 (E_RNA) where: Base-Base interactions energy: -31.130 where: short stacking energy: -31.130 Base-Backbone interact. energy: -0.073 local terms energy: -60.013384 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -7.176 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: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -74.513885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.513885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.513885 (E_RNA) where: Base-Base interactions energy: -21.055 where: short stacking energy: -21.055 Base-Backbone interact. energy: -0.031 local terms energy: -53.427463 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -10.058 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -3.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -92.580728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.580728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.580728 (E_RNA) where: Base-Base interactions energy: -49.697 where: short stacking energy: -24.794 Base-Backbone interact. energy: -0.394 local terms energy: -42.489609 where: bonds (distance) C4'-P energy: -10.407 bonds (distance) P-C4' energy: -9.383 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -1.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -197.811722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.811722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.811722 (E_RNA) where: Base-Base interactions energy: -119.542 where: short stacking energy: -56.867 Base-Backbone interact. energy: -0.091 local terms energy: -78.178031 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -160.318198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.318198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.318198 (E_RNA) where: Base-Base interactions energy: -101.217 where: short stacking energy: -36.904 Base-Backbone interact. energy: -0.107 local terms energy: -58.995058 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -5.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -199.900186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.900186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.900186 (E_RNA) where: Base-Base interactions energy: -125.668 where: short stacking energy: -62.450 Base-Backbone interact. energy: -0.045 local terms energy: -74.186990 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -114.221123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.221123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.221123 (E_RNA) where: Base-Base interactions energy: -63.741 where: short stacking energy: -31.315 Base-Backbone interact. energy: -0.471 local terms energy: -50.008747 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -12.280 flat angles C4'-P-C4' energy: -12.451 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -3.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -176.841445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.841445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.841445 (E_RNA) where: Base-Base interactions energy: -111.371 where: short stacking energy: -52.999 Base-Backbone interact. energy: 0.237 local terms energy: -65.708149 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -13.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -94.118926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.118926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.118926 (E_RNA) where: Base-Base interactions energy: -37.842 where: short stacking energy: -34.356 Base-Backbone interact. energy: -0.318 local terms energy: -55.958767 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -5.637 tors. eta vs tors. theta energy: -5.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -83.502451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.502451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.502451 (E_RNA) where: Base-Base interactions energy: -26.493 where: short stacking energy: -26.493 Base-Backbone interact. energy: -0.120 local terms energy: -56.890237 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -10.027 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -84.096704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.096704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.096704 (E_RNA) where: Base-Base interactions energy: -33.299 where: short stacking energy: -26.029 Base-Backbone interact. energy: -0.231 local terms energy: -50.566188 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -10.206 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -2.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -79.496818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.496818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.496818 (E_RNA) where: Base-Base interactions energy: -27.465 where: short stacking energy: -13.613 Base-Backbone interact. energy: -0.396 local terms energy: -51.635766 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -0.943 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: 42 Temperature: 1.350000 Total energy: -69.663092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.663092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.663092 (E_RNA) where: Base-Base interactions energy: -15.182 where: short stacking energy: -15.173 Base-Backbone interact. energy: -0.016 local terms energy: -54.464852 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -12.288 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -2.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -198.912849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.912849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.912849 (E_RNA) where: Base-Base interactions energy: -118.974 where: short stacking energy: -61.512 Base-Backbone interact. energy: -0.022 local terms energy: -79.916905 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -196.216125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.216125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.216125 (E_RNA) where: Base-Base interactions energy: -117.392 where: short stacking energy: -58.184 Base-Backbone interact. energy: -0.683 local terms energy: -78.141059 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -17.819 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: 43 Temperature: 1.000000 Total energy: -162.294599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.294599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.294599 (E_RNA) where: Base-Base interactions energy: -104.393 where: short stacking energy: -53.080 Base-Backbone interact. energy: -0.311 local terms energy: -57.590506 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -9.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -171.872232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.872232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.872232 (E_RNA) where: Base-Base interactions energy: -111.076 where: short stacking energy: -52.725 Base-Backbone interact. energy: 0.137 local terms energy: -60.932735 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -12.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -121.670045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.670045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.670045 (E_RNA) where: Base-Base interactions energy: -74.270 where: short stacking energy: -27.321 Base-Backbone interact. energy: -0.129 local terms energy: -47.270736 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -10.920 flat angles C4'-P-C4' energy: -11.899 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -4.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -82.268627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.268627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.268627 (E_RNA) where: Base-Base interactions energy: -36.128 where: short stacking energy: -30.586 Base-Backbone interact. energy: -0.161 local terms energy: -45.979453 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -9.804 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -1.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -96.120821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.120821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.120821 (E_RNA) where: Base-Base interactions energy: -40.782 where: short stacking energy: -40.782 Base-Backbone interact. energy: -0.021 local terms energy: -55.317854 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -11.384 flat angles P-C4'-P energy: -2.657 tors. eta vs tors. theta energy: -7.301 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: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -96.419512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.419512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.419512 (E_RNA) where: Base-Base interactions energy: -39.154 where: short stacking energy: -31.578 Base-Backbone interact. energy: -0.666 local terms energy: -56.599609 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -7.963 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: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -77.641389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.641389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.641389 (E_RNA) where: Base-Base interactions energy: -24.830 where: short stacking energy: -24.830 Base-Backbone interact. energy: -0.273 local terms energy: -52.538494 where: bonds (distance) C4'-P energy: -10.265 bonds (distance) P-C4' energy: -11.299 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -78.590949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.590949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.590949 (E_RNA) where: Base-Base interactions energy: -32.214 where: short stacking energy: -21.497 Base-Backbone interact. energy: 3.042 local terms energy: -49.418805 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -9.166 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -1.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -202.624055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.624055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.624055 (E_RNA) where: Base-Base interactions energy: -127.320 where: short stacking energy: -61.141 Base-Backbone interact. energy: -0.006 local terms energy: -75.298049 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -18.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -190.759826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.759826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.759826 (E_RNA) where: Base-Base interactions energy: -120.039 where: short stacking energy: -55.036 Base-Backbone interact. energy: -0.012 local terms energy: -70.708694 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -11.501 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -19.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -174.722894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.722894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.722894 (E_RNA) where: Base-Base interactions energy: -109.928 where: short stacking energy: -53.614 Base-Backbone interact. energy: -0.022 local terms energy: -64.772389 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -10.745 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: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -153.164392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.164392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.164392 (E_RNA) where: Base-Base interactions energy: -87.334 where: short stacking energy: -49.921 Base-Backbone interact. energy: -0.111 local terms energy: -65.719106 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -11.559 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -10.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -139.664007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.664007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.664007 (E_RNA) where: Base-Base interactions energy: -84.098 where: short stacking energy: -36.000 Base-Backbone interact. energy: -0.820 local terms energy: -54.746207 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -10.770 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -7.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -93.861899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.861899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.861899 (E_RNA) where: Base-Base interactions energy: -37.058 where: short stacking energy: -37.058 Base-Backbone interact. energy: -0.022 local terms energy: -56.782296 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -10.713 flat angles P-C4'-P energy: -9.384 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: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -93.659859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.659859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.659859 (E_RNA) where: Base-Base interactions energy: -39.862 where: short stacking energy: -36.215 Base-Backbone interact. energy: -0.008 local terms energy: -53.790104 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -7.834 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -11.830 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: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -92.966104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.966104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.966104 (E_RNA) where: Base-Base interactions energy: -38.400 where: short stacking energy: -32.930 Base-Backbone interact. energy: -0.826 local terms energy: -53.739804 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -4.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -75.567350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.567350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.567350 (E_RNA) where: Base-Base interactions energy: -22.218 where: short stacking energy: -21.672 Base-Backbone interact. energy: -0.125 local terms energy: -53.224153 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -3.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -84.936649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.936649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.936649 (E_RNA) where: Base-Base interactions energy: -36.863 where: short stacking energy: -26.894 Base-Backbone interact. energy: -0.301 local terms energy: -47.773074 where: bonds (distance) C4'-P energy: -11.307 bonds (distance) P-C4' energy: -10.742 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -5.063 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: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -195.582395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.582395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.582395 (E_RNA) where: Base-Base interactions energy: -120.462 where: short stacking energy: -57.962 Base-Backbone interact. energy: 0.074 local terms energy: -75.195034 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -19.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -186.963301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.963301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.963301 (E_RNA) where: Base-Base interactions energy: -116.369 where: short stacking energy: -56.867 Base-Backbone interact. energy: -0.143 local terms energy: -70.451220 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -18.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -196.349188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.349188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.349188 (E_RNA) where: Base-Base interactions energy: -123.897 where: short stacking energy: -57.745 Base-Backbone interact. energy: -0.728 local terms energy: -71.724870 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -18.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -147.217785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.217785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.217785 (E_RNA) where: Base-Base interactions energy: -85.017 where: short stacking energy: -44.717 Base-Backbone interact. energy: -0.888 local terms energy: -61.312615 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: -12.657 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: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -144.190813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.190813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.190813 (E_RNA) where: Base-Base interactions energy: -86.144 where: short stacking energy: -42.899 Base-Backbone interact. energy: -0.100 local terms energy: -57.946476 where: bonds (distance) C4'-P energy: -7.897 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -9.036 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: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -95.981629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.981629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.981629 (E_RNA) where: Base-Base interactions energy: -42.714 where: short stacking energy: -31.453 Base-Backbone interact. energy: 1.105 local terms energy: -54.373314 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -12.059 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -5.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -91.288575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.288575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.288575 (E_RNA) where: Base-Base interactions energy: -45.212 where: short stacking energy: -38.212 Base-Backbone interact. energy: -0.102 local terms energy: -45.974227 where: bonds (distance) C4'-P energy: -4.515 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -5.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -93.406675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.406675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.406675 (E_RNA) where: Base-Base interactions energy: -35.950 where: short stacking energy: -35.950 Base-Backbone interact. energy: -0.017 local terms energy: -57.439923 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -7.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -95.507544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.507544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.507544 (E_RNA) where: Base-Base interactions energy: -60.012 where: short stacking energy: -25.983 Base-Backbone interact. energy: -0.189 local terms energy: -35.307052 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -6.652 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: 2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -71.118529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.118529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.118529 (E_RNA) where: Base-Base interactions energy: -28.558 where: short stacking energy: -20.300 Base-Backbone interact. energy: -0.055 local terms energy: -42.505042 where: bonds (distance) C4'-P energy: -11.053 bonds (distance) P-C4' energy: -12.766 flat angles C4'-P-C4' energy: -12.078 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -1.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -196.394813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.394813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.394813 (E_RNA) where: Base-Base interactions energy: -125.865 where: short stacking energy: -66.278 Base-Backbone interact. energy: -0.012 local terms energy: -70.518012 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -17.836 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: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -180.815921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.815921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.815921 (E_RNA) where: Base-Base interactions energy: -115.174 where: short stacking energy: -55.444 Base-Backbone interact. energy: -0.805 local terms energy: -64.837199 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -13.087 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: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -157.944269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.944269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.944269 (E_RNA) where: Base-Base interactions energy: -100.110 where: short stacking energy: -39.263 Base-Backbone interact. energy: -0.916 local terms energy: -56.918565 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -2.960 tors. eta vs tors. theta energy: -12.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -176.959963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.959963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.959963 (E_RNA) where: Base-Base interactions energy: -109.346 where: short stacking energy: -48.102 Base-Backbone interact. energy: -0.282 local terms energy: -67.331714 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -15.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -135.809040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.809040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.809040 (E_RNA) where: Base-Base interactions energy: -71.558 where: short stacking energy: -38.681 Base-Backbone interact. energy: -0.987 local terms energy: -63.264488 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -7.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -99.989297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.989297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.989297 (E_RNA) where: Base-Base interactions energy: -48.989 where: short stacking energy: -38.326 Base-Backbone interact. energy: -0.229 local terms energy: -50.770542 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -10.435 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -5.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -92.989788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.989788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.989788 (E_RNA) where: Base-Base interactions energy: -48.096 where: short stacking energy: -22.282 Base-Backbone interact. energy: -0.245 local terms energy: -44.649104 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -10.491 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: 1.955 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: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -90.641544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.641544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.641544 (E_RNA) where: Base-Base interactions energy: -45.047 where: short stacking energy: -42.396 Base-Backbone interact. energy: -0.227 local terms energy: -45.368400 where: bonds (distance) C4'-P energy: -9.425 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -5.163 tors. eta vs tors. theta energy: -6.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -90.465672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.465672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.465672 (E_RNA) where: Base-Base interactions energy: -47.006 where: short stacking energy: -25.655 Base-Backbone interact. energy: 0.925 local terms energy: -44.384415 where: bonds (distance) C4'-P energy: -8.100 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -4.729 tors. eta vs tors. theta energy: -3.816 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: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -82.197676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.197676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.197676 (E_RNA) where: Base-Base interactions energy: -33.602 where: short stacking energy: -11.686 Base-Backbone interact. energy: -0.365 local terms energy: -48.230282 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -12.487 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -11.731 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: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -190.460345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.460345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.460345 (E_RNA) where: Base-Base interactions energy: -119.692 where: short stacking energy: -56.784 Base-Backbone interact. energy: -0.237 local terms energy: -70.532103 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -16.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -183.427488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.427488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.427488 (E_RNA) where: Base-Base interactions energy: -115.490 where: short stacking energy: -48.446 Base-Backbone interact. energy: -0.854 local terms energy: -67.083161 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -12.826 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -14.532 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: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -162.454536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.454536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.454536 (E_RNA) where: Base-Base interactions energy: -92.520 where: short stacking energy: -40.918 Base-Backbone interact. energy: -0.292 local terms energy: -69.642605 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -150.757981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.757981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.757981 (E_RNA) where: Base-Base interactions energy: -92.374 where: short stacking energy: -45.654 Base-Backbone interact. energy: 0.194 local terms energy: -58.578434 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -11.277 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -8.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -126.971554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.971554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.971554 (E_RNA) where: Base-Base interactions energy: -67.650 where: short stacking energy: -38.767 Base-Backbone interact. energy: -0.001 local terms energy: -59.319857 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -145.803723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.803723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.803723 (E_RNA) where: Base-Base interactions energy: -92.853 where: short stacking energy: -47.574 Base-Backbone interact. energy: -0.106 local terms energy: -52.844811 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -10.771 flat angles C4'-P-C4' energy: -10.593 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -11.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -86.560061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.560061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.560061 (E_RNA) where: Base-Base interactions energy: -32.172 where: short stacking energy: -31.020 Base-Backbone interact. energy: -0.003 local terms energy: -54.384436 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -8.495 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: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -83.360348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.360348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.360348 (E_RNA) where: Base-Base interactions energy: -28.193 where: short stacking energy: -28.193 Base-Backbone interact. energy: -0.199 local terms energy: -54.968116 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -8.616 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -8.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -78.941789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.941789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.941789 (E_RNA) where: Base-Base interactions energy: -27.088 where: short stacking energy: -23.207 Base-Backbone interact. energy: 1.581 local terms energy: -53.434042 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -6.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -85.622235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.622235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.622235 (E_RNA) where: Base-Base interactions energy: -33.510 where: short stacking energy: -27.273 Base-Backbone interact. energy: -0.382 local terms energy: -51.730639 where: bonds (distance) C4'-P energy: -11.162 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -3.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -197.684923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.684923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.684923 (E_RNA) where: Base-Base interactions energy: -126.495 where: short stacking energy: -60.219 Base-Backbone interact. energy: -0.010 local terms energy: -71.179943 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -183.739323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.739323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.739323 (E_RNA) where: Base-Base interactions energy: -112.109 where: short stacking energy: -52.254 Base-Backbone interact. energy: -0.095 local terms energy: -71.534963 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -14.258 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: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -177.933568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.933568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.933568 (E_RNA) where: Base-Base interactions energy: -117.675 where: short stacking energy: -52.313 Base-Backbone interact. energy: -0.610 local terms energy: -59.648392 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -10.758 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -15.744 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: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -170.504873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.504873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.504873 (E_RNA) where: Base-Base interactions energy: -106.649 where: short stacking energy: -51.236 Base-Backbone interact. energy: -0.103 local terms energy: -63.753517 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -11.004 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -11.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -124.893181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.893181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.893181 (E_RNA) where: Base-Base interactions energy: -69.907 where: short stacking energy: -22.252 Base-Backbone interact. energy: -0.676 local terms energy: -54.309869 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -11.703 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: 1.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -130.841358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.841358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.841358 (E_RNA) where: Base-Base interactions energy: -74.940 where: short stacking energy: -32.146 Base-Backbone interact. energy: -0.516 local terms energy: -55.385190 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -10.931 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -6.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -123.937088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.937088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.937088 (E_RNA) where: Base-Base interactions energy: -65.660 where: short stacking energy: -34.966 Base-Backbone interact. energy: -0.363 local terms energy: -57.913724 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -6.511 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: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -88.871355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.871355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.871355 (E_RNA) where: Base-Base interactions energy: -34.354 where: short stacking energy: -31.863 Base-Backbone interact. energy: -0.105 local terms energy: -54.412983 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -11.307 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -83.438123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.438123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.438123 (E_RNA) where: Base-Base interactions energy: -40.236 where: short stacking energy: -17.400 Base-Backbone interact. energy: 2.461 local terms energy: -45.662752 where: bonds (distance) C4'-P energy: -10.323 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: 0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -81.380080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.380080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.380080 (E_RNA) where: Base-Base interactions energy: -28.760 where: short stacking energy: -28.760 Base-Backbone interact. energy: -0.200 local terms energy: -52.420394 where: bonds (distance) C4'-P energy: -10.062 bonds (distance) P-C4' energy: -11.160 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -6.177 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: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -193.763710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.763710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.763710 (E_RNA) where: Base-Base interactions energy: -120.563 where: short stacking energy: -59.263 Base-Backbone interact. energy: -0.422 local terms energy: -72.778346 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -17.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -176.090454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.090454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.090454 (E_RNA) where: Base-Base interactions energy: -114.533 where: short stacking energy: -38.820 Base-Backbone interact. energy: 0.423 local terms energy: -61.980055 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -11.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -186.014437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.014437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.014437 (E_RNA) where: Base-Base interactions energy: -118.749 where: short stacking energy: -51.512 Base-Backbone interact. energy: -0.658 local terms energy: -66.607206 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -8.834 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -17.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -186.847612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.847612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.847612 (E_RNA) where: Base-Base interactions energy: -114.311 where: short stacking energy: -60.847 Base-Backbone interact. energy: -0.064 local terms energy: -72.473355 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -10.765 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -147.148742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.148742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.148742 (E_RNA) where: Base-Base interactions energy: -94.528 where: short stacking energy: -34.794 Base-Backbone interact. energy: -0.163 local terms energy: -52.457168 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -4.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -137.024103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.024103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.024103 (E_RNA) where: Base-Base interactions energy: -78.210 where: short stacking energy: -46.995 Base-Backbone interact. energy: -0.001 local terms energy: -58.812541 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -10.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -88.716743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.716743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.716743 (E_RNA) where: Base-Base interactions energy: -47.879 where: short stacking energy: -23.037 Base-Backbone interact. energy: 0.022 local terms energy: -40.859630 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -1.486 tors. eta vs tors. theta energy: 2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -81.096804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.096804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.096804 (E_RNA) where: Base-Base interactions energy: -31.311 where: short stacking energy: -29.691 Base-Backbone interact. energy: -0.325 local terms energy: -49.461231 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -73.304712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.304712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.304712 (E_RNA) where: Base-Base interactions energy: -25.943 where: short stacking energy: -25.943 Base-Backbone interact. energy: -1.220 local terms energy: -46.141455 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -12.748 flat angles C4'-P-C4' energy: -11.602 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -1.414 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: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -74.206426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.206426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.206426 (E_RNA) where: Base-Base interactions energy: -30.691 where: short stacking energy: -12.690 Base-Backbone interact. energy: -0.192 local terms energy: -43.322999 where: bonds (distance) C4'-P energy: -10.094 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: 2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -205.783124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.783124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.783124 (E_RNA) where: Base-Base interactions energy: -132.665 where: short stacking energy: -61.779 Base-Backbone interact. energy: -0.247 local terms energy: -72.871808 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -13.154 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: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -173.771384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.771384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.771384 (E_RNA) where: Base-Base interactions energy: -105.659 where: short stacking energy: -49.625 Base-Backbone interact. energy: -0.881 local terms energy: -67.230807 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -10.085 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: 50 Temperature: 1.000000 Total energy: -190.872785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.872785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.872785 (E_RNA) where: Base-Base interactions energy: -121.177 where: short stacking energy: -64.924 Base-Backbone interact. energy: -0.058 local terms energy: -69.638181 where: bonds (distance) C4'-P energy: -10.269 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -18.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -189.016711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.016711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.016711 (E_RNA) where: Base-Base interactions energy: -114.033 where: short stacking energy: -56.359 Base-Backbone interact. energy: -0.474 local terms energy: -74.509920 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -10.783 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -150.617084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.617084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.617084 (E_RNA) where: Base-Base interactions energy: -97.859 where: short stacking energy: -31.013 Base-Backbone interact. energy: -0.512 local terms energy: -52.246716 where: bonds (distance) C4'-P energy: -9.667 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -3.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -102.524326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.524326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.524326 (E_RNA) where: Base-Base interactions energy: -47.790 where: short stacking energy: -28.836 Base-Backbone interact. energy: -0.585 local terms energy: -54.149354 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -11.723 flat angles P-C4'-P energy: -4.956 tors. eta vs tors. theta energy: -3.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -96.588282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.588282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.588282 (E_RNA) where: Base-Base interactions energy: -42.970 where: short stacking energy: -32.741 Base-Backbone interact. energy: -0.209 local terms energy: -53.408486 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -10.749 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -1.849 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: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -89.854011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.854011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.854011 (E_RNA) where: Base-Base interactions energy: -41.936 where: short stacking energy: -27.465 Base-Backbone interact. energy: -0.294 local terms energy: -47.623587 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -0.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -105.390411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.390411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.390411 (E_RNA) where: Base-Base interactions energy: -59.958 where: short stacking energy: -22.284 Base-Backbone interact. energy: 0.395 local terms energy: -45.827345 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -11.629 flat angles C4'-P-C4' energy: -9.765 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -4.136 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: 50 Temperature: 1.350000 Total energy: -71.685752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.685752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.685752 (E_RNA) where: Base-Base interactions energy: -24.796 where: short stacking energy: -24.885 Base-Backbone interact. energy: 0.927 local terms energy: -47.816659 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -12.347 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -0.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -205.010248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.010248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.010248 (E_RNA) where: Base-Base interactions energy: -126.846 where: short stacking energy: -59.778 Base-Backbone interact. energy: -0.292 local terms energy: -77.873005 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -199.714983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.714983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.714983 (E_RNA) where: Base-Base interactions energy: -130.544 where: short stacking energy: -63.312 Base-Backbone interact. energy: -0.075 local terms energy: -69.095964 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -16.286 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: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -147.972764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.972764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.972764 (E_RNA) where: Base-Base interactions energy: -99.406 where: short stacking energy: -41.800 Base-Backbone interact. energy: -1.751 local terms energy: -46.816365 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -11.788 flat angles P-C4'-P energy: -7.695 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: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -144.691241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.691241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.691241 (E_RNA) where: Base-Base interactions energy: -93.038 where: short stacking energy: -37.813 Base-Backbone interact. energy: -0.179 local terms energy: -51.474236 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -4.730 tors. eta vs tors. theta energy: -7.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -174.900232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.900232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.900232 (E_RNA) where: Base-Base interactions energy: -111.868 where: short stacking energy: -53.368 Base-Backbone interact. energy: -0.285 local terms energy: -62.747675 where: bonds (distance) C4'-P energy: -9.673 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -6.836 tors. eta vs tors. theta energy: -14.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -108.107731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.107731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.107731 (E_RNA) where: Base-Base interactions energy: -60.055 where: short stacking energy: -37.042 Base-Backbone interact. energy: 0.972 local terms energy: -49.025152 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -8.589 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -5.118 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: 51 Temperature: 1.200000 Total energy: -120.919094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.919094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.919094 (E_RNA) where: Base-Base interactions energy: -67.413 where: short stacking energy: -37.081 Base-Backbone interact. energy: -0.281 local terms energy: -53.224699 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -9.311 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -5.623 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: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -87.563282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.563282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.563282 (E_RNA) where: Base-Base interactions energy: -35.115 where: short stacking energy: -28.210 Base-Backbone interact. energy: -0.037 local terms energy: -52.411512 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -4.561 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -70.766717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.766717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.766717 (E_RNA) where: Base-Base interactions energy: -27.151 where: short stacking energy: -24.522 Base-Backbone interact. energy: -0.136 local terms energy: -43.479828 where: bonds (distance) C4'-P energy: -7.475 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: 1.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -77.701418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.701418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.701418 (E_RNA) where: Base-Base interactions energy: -33.473 where: short stacking energy: -33.153 Base-Backbone interact. energy: 2.861 local terms energy: -47.089503 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -10.526 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -3.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -188.816509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.816509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.816509 (E_RNA) where: Base-Base interactions energy: -117.292 where: short stacking energy: -58.024 Base-Backbone interact. energy: -0.028 local terms energy: -71.495734 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -18.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -193.751507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.751507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.751507 (E_RNA) where: Base-Base interactions energy: -124.367 where: short stacking energy: -54.832 Base-Backbone interact. energy: -0.039 local terms energy: -69.345079 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -15.608 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: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -153.373627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.373627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.373627 (E_RNA) where: Base-Base interactions energy: -89.021 where: short stacking energy: -46.770 Base-Backbone interact. energy: 0.574 local terms energy: -64.925994 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -10.652 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: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -150.761924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.761924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.761924 (E_RNA) where: Base-Base interactions energy: -97.271 where: short stacking energy: -43.234 Base-Backbone interact. energy: -0.250 local terms energy: -53.240984 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -12.767 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -165.711769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.711769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.711769 (E_RNA) where: Base-Base interactions energy: -104.569 where: short stacking energy: -49.415 Base-Backbone interact. energy: 0.017 local terms energy: -61.159310 where: bonds (distance) C4'-P energy: -11.011 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -11.656 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -11.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -100.401373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.401373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.401373 (E_RNA) where: Base-Base interactions energy: -42.919 where: short stacking energy: -26.017 Base-Backbone interact. energy: -0.081 local terms energy: -57.401480 where: bonds (distance) C4'-P energy: -10.456 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -5.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -89.888278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.888278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.888278 (E_RNA) where: Base-Base interactions energy: -29.785 where: short stacking energy: -21.736 Base-Backbone interact. energy: -0.304 local terms energy: -59.798910 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -3.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -119.679413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.679413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.679413 (E_RNA) where: Base-Base interactions energy: -66.074 where: short stacking energy: -39.069 Base-Backbone interact. energy: 1.296 local terms energy: -54.901042 where: bonds (distance) C4'-P energy: -8.320 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -7.417 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: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -74.093048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.093048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.093048 (E_RNA) where: Base-Base interactions energy: -29.445 where: short stacking energy: -29.445 Base-Backbone interact. energy: -0.108 local terms energy: -44.539977 where: bonds (distance) C4'-P energy: -10.943 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -11.959 flat angles P-C4'-P energy: -4.298 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -78.302789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.302789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.302789 (E_RNA) where: Base-Base interactions energy: -25.807 where: short stacking energy: -22.556 Base-Backbone interact. energy: 0.903 local terms energy: -53.398158 where: bonds (distance) C4'-P energy: -11.101 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -3.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -188.945422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.945422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.945422 (E_RNA) where: Base-Base interactions energy: -120.214 where: short stacking energy: -47.473 Base-Backbone interact. energy: -0.159 local terms energy: -68.571920 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -11.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -191.744815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.744815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.744815 (E_RNA) where: Base-Base interactions energy: -124.074 where: short stacking energy: -63.790 Base-Backbone interact. energy: -0.015 local terms energy: -67.655844 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -15.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -133.937003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.937003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.937003 (E_RNA) where: Base-Base interactions energy: -76.433 where: short stacking energy: -40.833 Base-Backbone interact. energy: -0.099 local terms energy: -57.405896 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -10.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -175.430197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.430197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.430197 (E_RNA) where: Base-Base interactions energy: -105.371 where: short stacking energy: -44.943 Base-Backbone interact. energy: -0.007 local terms energy: -70.051922 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -14.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -147.943895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.943895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.943895 (E_RNA) where: Base-Base interactions energy: -88.722 where: short stacking energy: -43.845 Base-Backbone interact. energy: -0.296 local terms energy: -58.926561 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -6.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -117.014762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.014762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.014762 (E_RNA) where: Base-Base interactions energy: -51.416 where: short stacking energy: -32.735 Base-Backbone interact. energy: -0.115 local terms energy: -65.484455 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -10.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -85.801817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.801817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.801817 (E_RNA) where: Base-Base interactions energy: -37.074 where: short stacking energy: -28.336 Base-Backbone interact. energy: -0.155 local terms energy: -48.572798 where: bonds (distance) C4'-P energy: -11.476 bonds (distance) P-C4' energy: -10.730 flat angles C4'-P-C4' energy: -11.263 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -7.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -88.233114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.233114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.233114 (E_RNA) where: Base-Base interactions energy: -37.426 where: short stacking energy: -26.618 Base-Backbone interact. energy: -0.418 local terms energy: -50.389500 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -7.526 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -84.954389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.954389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.954389 (E_RNA) where: Base-Base interactions energy: -34.718 where: short stacking energy: -33.900 Base-Backbone interact. energy: -0.231 local terms energy: -50.005519 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -9.842 flat angles P-C4'-P energy: -3.502 tors. eta vs tors. theta energy: -5.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -73.187374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.187374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.187374 (E_RNA) where: Base-Base interactions energy: -25.043 where: short stacking energy: -19.894 Base-Backbone interact. energy: -0.310 local terms energy: -47.833866 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -8.574 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: 1.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -198.284013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.284013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.284013 (E_RNA) where: Base-Base interactions energy: -118.540 where: short stacking energy: -61.482 Base-Backbone interact. energy: -0.809 local terms energy: -78.935451 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -193.346509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.346509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.346509 (E_RNA) where: Base-Base interactions energy: -121.273 where: short stacking energy: -58.621 Base-Backbone interact. energy: -0.102 local terms energy: -71.971561 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -11.829 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -15.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -184.198283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.198283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.198283 (E_RNA) where: Base-Base interactions energy: -116.814 where: short stacking energy: -57.923 Base-Backbone interact. energy: -0.956 local terms energy: -66.428741 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -9.421 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: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -147.104615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.104615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.104615 (E_RNA) where: Base-Base interactions energy: -85.275 where: short stacking energy: -37.735 Base-Backbone interact. energy: -0.213 local terms energy: -61.615928 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -10.414 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -9.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -95.746447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.746447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.746447 (E_RNA) where: Base-Base interactions energy: -29.994 where: short stacking energy: -29.994 Base-Backbone interact. energy: -0.074 local terms energy: -65.678584 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -7.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -139.247946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.247946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.247946 (E_RNA) where: Base-Base interactions energy: -75.866 where: short stacking energy: -32.363 Base-Backbone interact. energy: -1.077 local terms energy: -62.304802 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -8.850 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: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -108.785866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.785866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.785866 (E_RNA) where: Base-Base interactions energy: -52.239 where: short stacking energy: -39.890 Base-Backbone interact. energy: -0.161 local terms energy: -56.386340 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -8.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -99.797167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.797167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.797167 (E_RNA) where: Base-Base interactions energy: -40.238 where: short stacking energy: -29.034 Base-Backbone interact. energy: -0.399 local terms energy: -59.160068 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -8.105 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: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -71.734612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.734612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.734612 (E_RNA) where: Base-Base interactions energy: -27.538 where: short stacking energy: -22.036 Base-Backbone interact. energy: 1.324 local terms energy: -45.520764 where: bonds (distance) C4'-P energy: -10.118 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -9.712 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: 2.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -70.375650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.375650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.375650 (E_RNA) where: Base-Base interactions energy: -26.449 where: short stacking energy: -25.846 Base-Backbone interact. energy: -0.209 local terms energy: -43.717003 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -6.624 flat angles P-C4'-P energy: -4.770 tors. eta vs tors. theta energy: -5.197 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: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -197.351798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.351798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.351798 (E_RNA) where: Base-Base interactions energy: -121.899 where: short stacking energy: -59.095 Base-Backbone interact. energy: 0.894 local terms energy: -76.346589 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -180.067988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.067988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.067988 (E_RNA) where: Base-Base interactions energy: -107.099 where: short stacking energy: -49.707 Base-Backbone interact. energy: -0.036 local terms energy: -72.933199 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -11.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -184.601302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.601302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.601302 (E_RNA) where: Base-Base interactions energy: -112.804 where: short stacking energy: -56.504 Base-Backbone interact. energy: -0.770 local terms energy: -71.027811 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -14.408 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: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -160.540803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.540803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.540803 (E_RNA) where: Base-Base interactions energy: -94.899 where: short stacking energy: -46.157 Base-Backbone interact. energy: 1.812 local terms energy: -67.453853 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -125.170358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.170358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.170358 (E_RNA) where: Base-Base interactions energy: -72.651 where: short stacking energy: -38.836 Base-Backbone interact. energy: 0.130 local terms energy: -52.649784 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -8.553 flat angles P-C4'-P energy: -4.908 tors. eta vs tors. theta energy: -11.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -146.497263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.497263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.497263 (E_RNA) where: Base-Base interactions energy: -82.766 where: short stacking energy: -44.960 Base-Backbone interact. energy: -0.004 local terms energy: -63.727760 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -11.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -127.506655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.506655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.506655 (E_RNA) where: Base-Base interactions energy: -70.419 where: short stacking energy: -40.271 Base-Backbone interact. energy: -0.316 local terms energy: -56.771047 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -4.004 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: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -95.561654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.561654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.561654 (E_RNA) where: Base-Base interactions energy: -38.570 where: short stacking energy: -32.867 Base-Backbone interact. energy: -0.092 local terms energy: -56.900091 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -8.230 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: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -76.149829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.149829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.149829 (E_RNA) where: Base-Base interactions energy: -42.857 where: short stacking energy: -19.301 Base-Backbone interact. energy: -0.141 local terms energy: -33.151421 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -11.119 flat angles P-C4'-P energy: 3.504 tors. eta vs tors. theta energy: 0.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -73.770419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.770419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.770419 (E_RNA) where: Base-Base interactions energy: -25.452 where: short stacking energy: -25.452 Base-Backbone interact. energy: -0.230 local terms energy: -48.088763 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -11.014 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: 3.514 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: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -196.545959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.545959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.545959 (E_RNA) where: Base-Base interactions energy: -121.225 where: short stacking energy: -66.585 Base-Backbone interact. energy: -0.240 local terms energy: -75.080288 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -19.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -186.085801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.085801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.085801 (E_RNA) where: Base-Base interactions energy: -111.071 where: short stacking energy: -60.603 Base-Backbone interact. energy: -0.122 local terms energy: -74.893112 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -181.757191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.757191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.757191 (E_RNA) where: Base-Base interactions energy: -113.584 where: short stacking energy: -55.743 Base-Backbone interact. energy: 0.098 local terms energy: -68.271001 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -159.603511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.603511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.603511 (E_RNA) where: Base-Base interactions energy: -94.265 where: short stacking energy: -48.614 Base-Backbone interact. energy: -0.059 local terms energy: -65.279833 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -13.953 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: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -166.425203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.425203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.425203 (E_RNA) where: Base-Base interactions energy: -97.032 where: short stacking energy: -55.167 Base-Backbone interact. energy: -0.090 local terms energy: -69.302429 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -14.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -125.688246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.688246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.688246 (E_RNA) where: Base-Base interactions energy: -63.507 where: short stacking energy: -35.629 Base-Backbone interact. energy: -0.194 local terms energy: -61.988114 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -7.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -111.515677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.515677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.515677 (E_RNA) where: Base-Base interactions energy: -59.498 where: short stacking energy: -23.825 Base-Backbone interact. energy: -0.531 local terms energy: -51.487126 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -4.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -89.194281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.194281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.194281 (E_RNA) where: Base-Base interactions energy: -32.721 where: short stacking energy: -21.227 Base-Backbone interact. energy: -0.462 local terms energy: -56.011115 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -3.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -73.370768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.370768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.370768 (E_RNA) where: Base-Base interactions energy: -26.199 where: short stacking energy: -22.914 Base-Backbone interact. energy: -0.189 local terms energy: -46.983005 where: bonds (distance) C4'-P energy: -11.140 bonds (distance) P-C4' energy: -12.412 flat angles C4'-P-C4' energy: -9.969 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -7.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -71.324561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.324561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.324561 (E_RNA) where: Base-Base interactions energy: -32.577 where: short stacking energy: -22.272 Base-Backbone interact. energy: -0.118 local terms energy: -38.629527 where: bonds (distance) C4'-P energy: -10.589 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -9.915 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: 3.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -194.627787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.627787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.627787 (E_RNA) where: Base-Base interactions energy: -118.063 where: short stacking energy: -56.195 Base-Backbone interact. energy: -1.071 local terms energy: -75.493599 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -192.179816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.179816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.179816 (E_RNA) where: Base-Base interactions energy: -119.534 where: short stacking energy: -62.545 Base-Backbone interact. energy: -0.100 local terms energy: -72.546044 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -18.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -186.481116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.481116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.481116 (E_RNA) where: Base-Base interactions energy: -117.889 where: short stacking energy: -53.177 Base-Backbone interact. energy: -0.903 local terms energy: -67.689634 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -11.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -164.129400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.129400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.129400 (E_RNA) where: Base-Base interactions energy: -98.285 where: short stacking energy: -48.999 Base-Backbone interact. energy: -0.161 local terms energy: -65.682578 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -12.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -157.786573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.786573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.786573 (E_RNA) where: Base-Base interactions energy: -98.748 where: short stacking energy: -44.311 Base-Backbone interact. energy: -0.519 local terms energy: -58.519391 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -9.971 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -12.048 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: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -135.729360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.729360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.729360 (E_RNA) where: Base-Base interactions energy: -76.457 where: short stacking energy: -43.575 Base-Backbone interact. energy: -0.175 local terms energy: -59.096671 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -10.669 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -11.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -93.815453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.815453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.815453 (E_RNA) where: Base-Base interactions energy: -43.691 where: short stacking energy: -32.036 Base-Backbone interact. energy: 0.226 local terms energy: -50.349788 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -4.891 tors. eta vs tors. theta energy: 0.657 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: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -80.610627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.610627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.610627 (E_RNA) where: Base-Base interactions energy: -30.087 where: short stacking energy: -30.087 Base-Backbone interact. energy: -0.124 local terms energy: -50.399139 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -11.246 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -5.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -89.232356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.232356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.232356 (E_RNA) where: Base-Base interactions energy: -38.124 where: short stacking energy: -35.899 Base-Backbone interact. energy: 0.590 local terms energy: -51.697943 where: bonds (distance) C4'-P energy: -8.157 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -10.606 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -7.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -77.450272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.450272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.450272 (E_RNA) where: Base-Base interactions energy: -30.228 where: short stacking energy: -20.264 Base-Backbone interact. energy: 1.261 local terms energy: -48.482961 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -9.094 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -3.386 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: 58 Temperature: 0.900000 Total energy: -207.924624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.924624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.924624 (E_RNA) where: Base-Base interactions energy: -124.582 where: short stacking energy: -65.497 Base-Backbone interact. energy: -0.016 local terms energy: -83.327230 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -194.842188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.842188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.842188 (E_RNA) where: Base-Base interactions energy: -120.632 where: short stacking energy: -64.230 Base-Backbone interact. energy: -0.005 local terms energy: -74.205277 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -16.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -177.258488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.258488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.258488 (E_RNA) where: Base-Base interactions energy: -112.123 where: short stacking energy: -58.408 Base-Backbone interact. energy: 0.652 local terms energy: -65.787628 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -15.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -182.553879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.553879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.553879 (E_RNA) where: Base-Base interactions energy: -112.423 where: short stacking energy: -57.766 Base-Backbone interact. energy: 0.730 local terms energy: -70.861751 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -6.451 tors. eta vs tors. theta energy: -16.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -164.935311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.935311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.935311 (E_RNA) where: Base-Base interactions energy: -106.765 where: short stacking energy: -43.360 Base-Backbone interact. energy: -1.292 local terms energy: -56.878065 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -9.714 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -8.046 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: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -98.793131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.793131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.793131 (E_RNA) where: Base-Base interactions energy: -57.316 where: short stacking energy: -26.235 Base-Backbone interact. energy: -0.861 local terms energy: -40.615514 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -7.403 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: 0.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -83.247006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.247006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.247006 (E_RNA) where: Base-Base interactions energy: -29.426 where: short stacking energy: -29.426 Base-Backbone interact. energy: -0.203 local terms energy: -53.618135 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -9.605 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -2.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -80.953234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.953234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.953234 (E_RNA) where: Base-Base interactions energy: -25.993 where: short stacking energy: -23.931 Base-Backbone interact. energy: -0.884 local terms energy: -54.076014 where: bonds (distance) C4'-P energy: -10.953 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -5.639 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: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -85.535434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.535434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.535434 (E_RNA) where: Base-Base interactions energy: -34.281 where: short stacking energy: -21.171 Base-Backbone interact. energy: -0.063 local terms energy: -51.192121 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -8.390 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -5.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -74.378301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.378301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.378301 (E_RNA) where: Base-Base interactions energy: -21.950 where: short stacking energy: -20.401 Base-Backbone interact. energy: -0.243 local terms energy: -52.185547 where: bonds (distance) C4'-P energy: -11.036 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -5.187 tors. eta vs tors. theta energy: -2.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -202.800264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.800264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.800264 (E_RNA) where: Base-Base interactions energy: -126.638 where: short stacking energy: -61.271 Base-Backbone interact. energy: -0.007 local terms energy: -76.154781 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -191.273162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.273162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.273162 (E_RNA) where: Base-Base interactions energy: -116.632 where: short stacking energy: -56.018 Base-Backbone interact. energy: -0.396 local terms energy: -74.245586 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -19.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -186.062157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.062157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.062157 (E_RNA) where: Base-Base interactions energy: -117.777 where: short stacking energy: -53.739 Base-Backbone interact. energy: -0.036 local terms energy: -68.248600 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -13.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -181.081752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.081752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.081752 (E_RNA) where: Base-Base interactions energy: -106.141 where: short stacking energy: -45.038 Base-Backbone interact. energy: -0.428 local terms energy: -74.511895 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -15.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -159.569442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.569442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.569442 (E_RNA) where: Base-Base interactions energy: -103.261 where: short stacking energy: -46.582 Base-Backbone interact. energy: -0.574 local terms energy: -55.734438 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -12.059 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -9.134 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: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -87.883785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.883785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.883785 (E_RNA) where: Base-Base interactions energy: -31.361 where: short stacking energy: -30.998 Base-Backbone interact. energy: -0.592 local terms energy: -55.930838 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -2.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -85.834618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.834618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.834618 (E_RNA) where: Base-Base interactions energy: -28.368 where: short stacking energy: -26.116 Base-Backbone interact. energy: 0.328 local terms energy: -57.793879 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -75.988572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.988572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.988572 (E_RNA) where: Base-Base interactions energy: -25.516 where: short stacking energy: -25.450 Base-Backbone interact. energy: -0.046 local terms energy: -50.426095 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -8.475 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -0.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -76.291084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.291084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.291084 (E_RNA) where: Base-Base interactions energy: -30.595 where: short stacking energy: -24.094 Base-Backbone interact. energy: -0.149 local terms energy: -45.547001 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: 4.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -79.472805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.472805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.472805 (E_RNA) where: Base-Base interactions energy: -29.008 where: short stacking energy: -29.008 Base-Backbone interact. energy: -0.057 local terms energy: -50.407650 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -8.955 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -197.221191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.221191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.221191 (E_RNA) where: Base-Base interactions energy: -125.684 where: short stacking energy: -62.265 Base-Backbone interact. energy: -0.168 local terms energy: -71.370115 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -17.584 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: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -189.758952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.758952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.758952 (E_RNA) where: Base-Base interactions energy: -115.707 where: short stacking energy: -52.550 Base-Backbone interact. energy: -0.145 local terms energy: -73.907407 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -12.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -181.930340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.930340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.930340 (E_RNA) where: Base-Base interactions energy: -111.387 where: short stacking energy: -59.920 Base-Backbone interact. energy: -0.001 local terms energy: -70.542526 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -173.435248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.435248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.435248 (E_RNA) where: Base-Base interactions energy: -104.841 where: short stacking energy: -51.731 Base-Backbone interact. energy: 0.874 local terms energy: -69.467886 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -13.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -114.507802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.507802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.507802 (E_RNA) where: Base-Base interactions energy: -55.389 where: short stacking energy: -43.414 Base-Backbone interact. energy: -0.127 local terms energy: -58.991549 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -11.208 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -10.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -90.226463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.226463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.226463 (E_RNA) where: Base-Base interactions energy: -30.866 where: short stacking energy: -30.866 Base-Backbone interact. energy: -0.064 local terms energy: -59.296367 where: bonds (distance) C4'-P energy: -9.531 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -6.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -89.793753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.793753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.793753 (E_RNA) where: Base-Base interactions energy: -32.181 where: short stacking energy: -32.181 Base-Backbone interact. energy: -0.156 local terms energy: -57.457052 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -7.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -103.633858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.633858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.633858 (E_RNA) where: Base-Base interactions energy: -40.539 where: short stacking energy: -40.138 Base-Backbone interact. energy: -0.153 local terms energy: -62.941679 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -8.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -73.721622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.721622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.721622 (E_RNA) where: Base-Base interactions energy: -24.360 where: short stacking energy: -16.172 Base-Backbone interact. energy: -0.252 local terms energy: -49.109359 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -10.717 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -1.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -69.592513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.592513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.592513 (E_RNA) where: Base-Base interactions energy: -23.927 where: short stacking energy: -23.927 Base-Backbone interact. energy: -0.517 local terms energy: -45.148038 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -5.453 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -3.679 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: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -189.744701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.744701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.744701 (E_RNA) where: Base-Base interactions energy: -115.595 where: short stacking energy: -65.402 Base-Backbone interact. energy: -0.006 local terms energy: -74.143205 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -195.750209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.750209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.750209 (E_RNA) where: Base-Base interactions energy: -123.219 where: short stacking energy: -65.857 Base-Backbone interact. energy: -0.953 local terms energy: -71.578048 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -16.209 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: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -180.873090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.873090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.873090 (E_RNA) where: Base-Base interactions energy: -118.171 where: short stacking energy: -51.767 Base-Backbone interact. energy: -0.002 local terms energy: -62.700081 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -14.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -176.010775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.010775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.010775 (E_RNA) where: Base-Base interactions energy: -116.887 where: short stacking energy: -54.706 Base-Backbone interact. energy: -0.413 local terms energy: -58.710362 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -3.997 tors. eta vs tors. theta energy: -14.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -97.874946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.874946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.874946 (E_RNA) where: Base-Base interactions energy: -49.560 where: short stacking energy: -29.644 Base-Backbone interact. energy: 1.192 local terms energy: -49.507116 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -8.362 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -3.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -114.467157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.467157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.467157 (E_RNA) where: Base-Base interactions energy: -50.982 where: short stacking energy: -35.949 Base-Backbone interact. energy: 0.240 local terms energy: -63.725266 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -12.183 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -11.021 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: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -92.303050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.303050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.303050 (E_RNA) where: Base-Base interactions energy: -36.478 where: short stacking energy: -29.742 Base-Backbone interact. energy: -0.150 local terms energy: -55.674167 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -3.114 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: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -74.519716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.519716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.519716 (E_RNA) where: Base-Base interactions energy: -26.774 where: short stacking energy: -25.457 Base-Backbone interact. energy: -0.315 local terms energy: -47.430754 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -12.028 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -98.368852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.368852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.368852 (E_RNA) where: Base-Base interactions energy: -49.797 where: short stacking energy: -41.349 Base-Backbone interact. energy: -0.065 local terms energy: -48.506883 where: bonds (distance) C4'-P energy: -8.186 bonds (distance) P-C4' energy: -11.534 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -4.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -115.700628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.700628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.700628 (E_RNA) where: Base-Base interactions energy: -58.843 where: short stacking energy: -25.898 Base-Backbone interact. energy: -0.581 local terms energy: -56.276538 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -11.807 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -3.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -194.799651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.799651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.799651 (E_RNA) where: Base-Base interactions energy: -119.911 where: short stacking energy: -61.693 Base-Backbone interact. energy: -0.370 local terms energy: -74.518716 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -16.885 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: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -189.612211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.612211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.612211 (E_RNA) where: Base-Base interactions energy: -114.170 where: short stacking energy: -58.006 Base-Backbone interact. energy: -0.001 local terms energy: -75.441814 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -184.050862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.050862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.050862 (E_RNA) where: Base-Base interactions energy: -115.723 where: short stacking energy: -56.696 Base-Backbone interact. energy: -0.464 local terms energy: -67.863014 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -15.459 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: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -169.926905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.926905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.926905 (E_RNA) where: Base-Base interactions energy: -99.472 where: short stacking energy: -53.656 Base-Backbone interact. energy: -0.245 local terms energy: -70.209534 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -12.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -149.827532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.827532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.827532 (E_RNA) where: Base-Base interactions energy: -86.116 where: short stacking energy: -41.978 Base-Backbone interact. energy: -0.259 local terms energy: -63.452066 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -12.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -87.727590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.727590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.727590 (E_RNA) where: Base-Base interactions energy: -32.304 where: short stacking energy: -29.978 Base-Backbone interact. energy: -1.411 local terms energy: -54.013283 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -7.693 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -3.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -87.451755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.451755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.451755 (E_RNA) where: Base-Base interactions energy: -43.162 where: short stacking energy: -27.945 Base-Backbone interact. energy: 0.055 local terms energy: -44.344671 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -3.332 tors. eta vs tors. theta energy: 0.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -84.579617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.579617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.579617 (E_RNA) where: Base-Base interactions energy: -34.439 where: short stacking energy: -20.189 Base-Backbone interact. energy: 0.134 local terms energy: -50.274876 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -77.721601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.721601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.721601 (E_RNA) where: Base-Base interactions energy: -28.412 where: short stacking energy: -26.590 Base-Backbone interact. energy: -0.207 local terms energy: -49.103301 where: bonds (distance) C4'-P energy: -11.479 bonds (distance) P-C4' energy: -9.389 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -3.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -72.514582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.514582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.514582 (E_RNA) where: Base-Base interactions energy: -25.817 where: short stacking energy: -25.175 Base-Backbone interact. energy: -0.022 local terms energy: -46.674979 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -8.457 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: 0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -194.517745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.517745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.517745 (E_RNA) where: Base-Base interactions energy: -123.623 where: short stacking energy: -56.909 Base-Backbone interact. energy: -0.005 local terms energy: -70.889799 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -16.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -198.793161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.793161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.793161 (E_RNA) where: Base-Base interactions energy: -123.202 where: short stacking energy: -56.310 Base-Backbone interact. energy: -0.106 local terms energy: -75.484805 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -14.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -185.134714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.134714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.134714 (E_RNA) where: Base-Base interactions energy: -113.501 where: short stacking energy: -56.531 Base-Backbone interact. energy: -0.007 local terms energy: -71.626990 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -11.014 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -20.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -176.057584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.057584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.057584 (E_RNA) where: Base-Base interactions energy: -111.275 where: short stacking energy: -47.496 Base-Backbone interact. energy: -0.250 local terms energy: -64.532562 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -11.474 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -16.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -173.053765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.053765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.053765 (E_RNA) where: Base-Base interactions energy: -110.600 where: short stacking energy: -55.754 Base-Backbone interact. energy: -0.082 local terms energy: -62.371212 where: bonds (distance) C4'-P energy: -7.271 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -8.133 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: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -103.895595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.895595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.895595 (E_RNA) where: Base-Base interactions energy: -43.711 where: short stacking energy: -39.019 Base-Backbone interact. energy: -0.071 local terms energy: -60.113652 where: bonds (distance) C4'-P energy: -10.311 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -11.113 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: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -89.836935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.836935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.836935 (E_RNA) where: Base-Base interactions energy: -43.786 where: short stacking energy: -37.047 Base-Backbone interact. energy: -0.088 local terms energy: -45.962626 where: bonds (distance) C4'-P energy: -2.222 bonds (distance) P-C4' energy: -11.965 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -6.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -100.161081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.161081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.161081 (E_RNA) where: Base-Base interactions energy: -54.611 where: short stacking energy: -23.379 Base-Backbone interact. energy: -0.129 local terms energy: -45.421187 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -3.529 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: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -80.580359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.580359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.580359 (E_RNA) where: Base-Base interactions energy: -27.466 where: short stacking energy: -21.184 Base-Backbone interact. energy: -0.301 local terms energy: -52.812976 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -11.812 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -6.211 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: 63 Temperature: 1.350000 Total energy: -79.901554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.901554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.901554 (E_RNA) where: Base-Base interactions energy: -33.759 where: short stacking energy: -19.410 Base-Backbone interact. energy: -0.230 local terms energy: -45.913058 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -5.559 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: -4.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -203.339299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.339299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.339299 (E_RNA) where: Base-Base interactions energy: -132.771 where: short stacking energy: -63.099 Base-Backbone interact. energy: -0.186 local terms energy: -70.382083 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -16.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -184.113973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.113973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.113973 (E_RNA) where: Base-Base interactions energy: -113.884 where: short stacking energy: -51.845 Base-Backbone interact. energy: -0.008 local terms energy: -70.221430 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -17.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -191.986056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.986056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.986056 (E_RNA) where: Base-Base interactions energy: -118.015 where: short stacking energy: -55.073 Base-Backbone interact. energy: -0.105 local terms energy: -73.865547 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -189.427244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.427244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.427244 (E_RNA) where: Base-Base interactions energy: -117.358 where: short stacking energy: -59.918 Base-Backbone interact. energy: -1.146 local terms energy: -70.923356 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -16.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -164.707878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.707878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.707878 (E_RNA) where: Base-Base interactions energy: -101.741 where: short stacking energy: -49.032 Base-Backbone interact. energy: -0.081 local terms energy: -62.885916 where: bonds (distance) C4'-P energy: -9.436 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -13.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -96.960942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.960942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.960942 (E_RNA) where: Base-Base interactions energy: -40.374 where: short stacking energy: -35.155 Base-Backbone interact. energy: 0.209 local terms energy: -56.796295 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -9.424 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -8.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -116.443975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.443975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.443975 (E_RNA) where: Base-Base interactions energy: -60.992 where: short stacking energy: -28.861 Base-Backbone interact. energy: -0.486 local terms energy: -54.966405 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -5.787 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -5.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -78.133313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.133313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.133313 (E_RNA) where: Base-Base interactions energy: -29.285 where: short stacking energy: -27.935 Base-Backbone interact. energy: -0.009 local terms energy: -48.839502 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: -4.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -75.960629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.960629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.960629 (E_RNA) where: Base-Base interactions energy: -27.079 where: short stacking energy: -22.942 Base-Backbone interact. energy: -0.364 local terms energy: -48.517688 where: bonds (distance) C4'-P energy: -9.984 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -9.143 flat angles P-C4'-P energy: -10.836 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: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -74.918717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.918717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.918717 (E_RNA) where: Base-Base interactions energy: -23.745 where: short stacking energy: -23.306 Base-Backbone interact. energy: -0.580 local terms energy: -50.594013 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -11.422 flat angles P-C4'-P energy: -4.980 tors. eta vs tors. theta energy: -3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -211.731944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.731944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.731944 (E_RNA) where: Base-Base interactions energy: -132.460 where: short stacking energy: -69.401 Base-Backbone interact. energy: -0.303 local terms energy: -78.968372 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -20.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -199.170622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.170622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.170622 (E_RNA) where: Base-Base interactions energy: -124.438 where: short stacking energy: -56.241 Base-Backbone interact. energy: -0.518 local terms energy: -74.214635 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -18.121 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: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -184.592818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.592818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.592818 (E_RNA) where: Base-Base interactions energy: -119.857 where: short stacking energy: -62.675 Base-Backbone interact. energy: -0.002 local terms energy: -64.733988 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -4.073 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -159.915874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.915874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.915874 (E_RNA) where: Base-Base interactions energy: -92.633 where: short stacking energy: -38.232 Base-Backbone interact. energy: 0.081 local terms energy: -67.363004 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -10.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -178.093275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.093275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.093275 (E_RNA) where: Base-Base interactions energy: -111.218 where: short stacking energy: -56.451 Base-Backbone interact. energy: 0.036 local terms energy: -66.910436 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -12.117 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -12.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -111.464499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.464499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.464499 (E_RNA) where: Base-Base interactions energy: -51.595 where: short stacking energy: -34.203 Base-Backbone interact. energy: 0.521 local terms energy: -60.389764 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -5.354 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: 65 Temperature: 1.200000 Total energy: -82.710829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.710829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.710829 (E_RNA) where: Base-Base interactions energy: -22.966 where: short stacking energy: -17.808 Base-Backbone interact. energy: -0.201 local terms energy: -59.543981 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -80.281514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.281514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.281514 (E_RNA) where: Base-Base interactions energy: -27.623 where: short stacking energy: -26.534 Base-Backbone interact. energy: -0.008 local terms energy: -52.650572 where: bonds (distance) C4'-P energy: -9.938 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -4.392 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: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -82.808354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.808354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.808354 (E_RNA) where: Base-Base interactions energy: -29.073 where: short stacking energy: -29.073 Base-Backbone interact. energy: -0.001 local terms energy: -53.734021 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -10.163 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -7.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -67.862459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.862459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.862459 (E_RNA) where: Base-Base interactions energy: -25.445 where: short stacking energy: -21.934 Base-Backbone interact. energy: -0.077 local terms energy: -42.340540 where: bonds (distance) C4'-P energy: -10.667 bonds (distance) P-C4' energy: -9.640 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -3.141 tors. eta vs tors. theta energy: -4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -208.060984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.060984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.060984 (E_RNA) where: Base-Base interactions energy: -130.703 where: short stacking energy: -70.807 Base-Backbone interact. energy: -0.162 local terms energy: -77.195894 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -185.177193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.177193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.177193 (E_RNA) where: Base-Base interactions energy: -118.025 where: short stacking energy: -59.736 Base-Backbone interact. energy: -0.004 local terms energy: -67.147572 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -15.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -180.065965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.065965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.065965 (E_RNA) where: Base-Base interactions energy: -113.645 where: short stacking energy: -56.506 Base-Backbone interact. energy: -0.017 local terms energy: -66.404084 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -13.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -179.912305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.912305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.912305 (E_RNA) where: Base-Base interactions energy: -118.941 where: short stacking energy: -56.511 Base-Backbone interact. energy: -0.662 local terms energy: -60.309362 where: bonds (distance) C4'-P energy: -10.421 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -3.587 tors. eta vs tors. theta energy: -17.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -176.603197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.603197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.603197 (E_RNA) where: Base-Base interactions energy: -111.708 where: short stacking energy: -54.565 Base-Backbone interact. energy: 0.400 local terms energy: -65.294786 where: bonds (distance) C4'-P energy: -9.304 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -11.555 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -14.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -110.089553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.089553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.089553 (E_RNA) where: Base-Base interactions energy: -57.295 where: short stacking energy: -30.448 Base-Backbone interact. energy: -0.166 local terms energy: -52.628282 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -10.651 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -8.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -101.355722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.355722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.355722 (E_RNA) where: Base-Base interactions energy: -37.227 where: short stacking energy: -37.227 Base-Backbone interact. energy: -0.049 local terms energy: -64.079260 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -8.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -84.983783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.983783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.983783 (E_RNA) where: Base-Base interactions energy: -30.950 where: short stacking energy: -26.671 Base-Backbone interact. energy: -0.107 local terms energy: -53.926866 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -87.865161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.865161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.865161 (E_RNA) where: Base-Base interactions energy: -32.345 where: short stacking energy: -32.345 Base-Backbone interact. energy: -0.002 local terms energy: -55.517995 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -3.708 tors. eta vs tors. theta energy: -5.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -81.166372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.166372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.166372 (E_RNA) where: Base-Base interactions energy: -33.608 where: short stacking energy: -30.466 Base-Backbone interact. energy: 0.612 local terms energy: -48.169900 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -11.076 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -0.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -208.931721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.931721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.931721 (E_RNA) where: Base-Base interactions energy: -130.174 where: short stacking energy: -68.628 Base-Backbone interact. energy: -0.069 local terms energy: -78.688963 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -10.110 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: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -195.633516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.633516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.633516 (E_RNA) where: Base-Base interactions energy: -117.557 where: short stacking energy: -62.531 Base-Backbone interact. energy: -0.040 local terms energy: -78.036567 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -18.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -186.340613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.340613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.340613 (E_RNA) where: Base-Base interactions energy: -111.945 where: short stacking energy: -48.387 Base-Backbone interact. energy: -0.093 local terms energy: -74.302620 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -16.314 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: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -185.509580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.509580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.509580 (E_RNA) where: Base-Base interactions energy: -117.692 where: short stacking energy: -51.852 Base-Backbone interact. energy: -0.227 local terms energy: -67.590931 where: bonds (distance) C4'-P energy: -11.479 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -15.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -149.560059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.560059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.560059 (E_RNA) where: Base-Base interactions energy: -89.645 where: short stacking energy: -44.373 Base-Backbone interact. energy: -0.655 local terms energy: -59.260796 where: bonds (distance) C4'-P energy: -9.750 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -6.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -89.352838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.352838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.352838 (E_RNA) where: Base-Base interactions energy: -37.987 where: short stacking energy: -22.935 Base-Backbone interact. energy: -0.204 local terms energy: -51.162109 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -10.010 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -3.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -83.523343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.523343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.523343 (E_RNA) where: Base-Base interactions energy: -29.422 where: short stacking energy: -26.592 Base-Backbone interact. energy: -0.224 local terms energy: -53.877968 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -3.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -95.956725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.956725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.956725 (E_RNA) where: Base-Base interactions energy: -37.640 where: short stacking energy: -37.444 Base-Backbone interact. energy: -0.146 local terms energy: -58.170567 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -9.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -84.230140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.230140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.230140 (E_RNA) where: Base-Base interactions energy: -44.473 where: short stacking energy: -26.238 Base-Backbone interact. energy: 0.398 local terms energy: -40.154955 where: bonds (distance) C4'-P energy: -9.897 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -8.271 flat angles P-C4'-P energy: -5.231 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -72.176222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.176222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.176222 (E_RNA) where: Base-Base interactions energy: -21.125 where: short stacking energy: -18.558 Base-Backbone interact. energy: -0.330 local terms energy: -50.721619 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -11.842 flat angles P-C4'-P energy: -3.814 tors. eta vs tors. theta energy: 1.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -201.518232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.518232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.518232 (E_RNA) where: Base-Base interactions energy: -128.949 where: short stacking energy: -66.046 Base-Backbone interact. energy: -0.062 local terms energy: -72.507240 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -10.904 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: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -190.874361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.874361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.874361 (E_RNA) where: Base-Base interactions energy: -118.704 where: short stacking energy: -60.599 Base-Backbone interact. energy: -0.030 local terms energy: -72.140613 where: bonds (distance) C4'-P energy: -10.666 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -10.012 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: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -187.028257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.028257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.028257 (E_RNA) where: Base-Base interactions energy: -117.336 where: short stacking energy: -55.716 Base-Backbone interact. energy: -0.370 local terms energy: -69.322521 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -17.142 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: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -179.108057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.108057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.108057 (E_RNA) where: Base-Base interactions energy: -112.278 where: short stacking energy: -49.795 Base-Backbone interact. energy: -0.364 local terms energy: -66.465463 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -11.955 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: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -144.915572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.915572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.915572 (E_RNA) where: Base-Base interactions energy: -75.650 where: short stacking energy: -47.569 Base-Backbone interact. energy: 0.219 local terms energy: -69.484305 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -11.016 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -11.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -87.315268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.315268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.315268 (E_RNA) where: Base-Base interactions energy: -29.673 where: short stacking energy: -25.852 Base-Backbone interact. energy: -0.187 local terms energy: -57.455447 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -12.033 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -86.128048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.128048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.128048 (E_RNA) where: Base-Base interactions energy: -32.491 where: short stacking energy: -32.491 Base-Backbone interact. energy: -0.152 local terms energy: -53.485324 where: bonds (distance) C4'-P energy: -8.559 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -6.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -75.159605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.159605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.159605 (E_RNA) where: Base-Base interactions energy: -25.201 where: short stacking energy: -23.784 Base-Backbone interact. energy: -0.139 local terms energy: -49.819458 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -0.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -86.908149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.908149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.908149 (E_RNA) where: Base-Base interactions energy: -31.005 where: short stacking energy: -30.414 Base-Backbone interact. energy: -0.011 local terms energy: -55.891955 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -5.505 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: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -77.818751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.818751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.818751 (E_RNA) where: Base-Base interactions energy: -30.150 where: short stacking energy: -26.485 Base-Backbone interact. energy: -0.115 local terms energy: -47.553902 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: 0.491 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: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -207.900031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.900031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.900031 (E_RNA) where: Base-Base interactions energy: -129.892 where: short stacking energy: -60.057 Base-Backbone interact. energy: -0.133 local terms energy: -77.875668 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -17.852 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: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -193.423444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.423444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.423444 (E_RNA) where: Base-Base interactions energy: -123.249 where: short stacking energy: -65.235 Base-Backbone interact. energy: -0.007 local terms energy: -70.167397 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -184.843998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.843998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.843998 (E_RNA) where: Base-Base interactions energy: -112.526 where: short stacking energy: -58.111 Base-Backbone interact. energy: -0.007 local terms energy: -72.311156 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -18.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -179.898872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.898872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.898872 (E_RNA) where: Base-Base interactions energy: -109.894 where: short stacking energy: -55.126 Base-Backbone interact. energy: -0.047 local terms energy: -69.958069 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -10.470 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -18.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -132.449897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.449897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.449897 (E_RNA) where: Base-Base interactions energy: -77.859 where: short stacking energy: -37.517 Base-Backbone interact. energy: -0.224 local terms energy: -54.366136 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -11.314 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -4.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -92.207337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.207337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.207337 (E_RNA) where: Base-Base interactions energy: -42.133 where: short stacking energy: -31.419 Base-Backbone interact. energy: 0.053 local terms energy: -50.127448 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -7.828 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: -2.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -87.231171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.231171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.231171 (E_RNA) where: Base-Base interactions energy: -30.883 where: short stacking energy: -28.409 Base-Backbone interact. energy: -0.053 local terms energy: -56.295382 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -4.646 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: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -78.902790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.902790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.902790 (E_RNA) where: Base-Base interactions energy: -25.402 where: short stacking energy: -25.402 Base-Backbone interact. energy: -0.200 local terms energy: -53.301230 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -10.575 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -2.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -78.820201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.820201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.820201 (E_RNA) where: Base-Base interactions energy: -28.991 where: short stacking energy: -20.634 Base-Backbone interact. energy: 0.791 local terms energy: -50.619869 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: 1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -71.430207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.430207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.430207 (E_RNA) where: Base-Base interactions energy: -27.731 where: short stacking energy: -27.731 Base-Backbone interact. energy: -0.178 local terms energy: -43.521349 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -11.012 flat angles C4'-P-C4' energy: -10.080 flat angles P-C4'-P energy: -7.552 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: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -193.070625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.070625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.070625 (E_RNA) where: Base-Base interactions energy: -118.680 where: short stacking energy: -61.230 Base-Backbone interact. energy: -0.073 local terms energy: -74.317738 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -186.018476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.018476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.018476 (E_RNA) where: Base-Base interactions energy: -117.080 where: short stacking energy: -52.762 Base-Backbone interact. energy: -0.487 local terms energy: -68.450818 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -195.619025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.619025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.619025 (E_RNA) where: Base-Base interactions energy: -126.312 where: short stacking energy: -65.583 Base-Backbone interact. energy: -0.224 local terms energy: -69.083320 where: bonds (distance) C4'-P energy: -9.202 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -155.415491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.415491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.415491 (E_RNA) where: Base-Base interactions energy: -96.787 where: short stacking energy: -46.346 Base-Backbone interact. energy: 1.175 local terms energy: -59.804456 where: bonds (distance) C4'-P energy: -11.466 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -11.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -141.841130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.841130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.841130 (E_RNA) where: Base-Base interactions energy: -89.474 where: short stacking energy: -31.737 Base-Backbone interact. energy: -0.220 local terms energy: -52.146386 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -1.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -98.752960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.752960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.752960 (E_RNA) where: Base-Base interactions energy: -46.848 where: short stacking energy: -33.442 Base-Backbone interact. energy: -0.048 local terms energy: -51.856544 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -5.292 flat angles P-C4'-P energy: -7.642 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: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -77.267418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.267418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.267418 (E_RNA) where: Base-Base interactions energy: -30.307 where: short stacking energy: -30.091 Base-Backbone interact. energy: -0.043 local terms energy: -46.917099 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -10.958 flat angles C4'-P-C4' energy: -9.827 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -3.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -74.337237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.337237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.337237 (E_RNA) where: Base-Base interactions energy: -26.050 where: short stacking energy: -17.220 Base-Backbone interact. energy: -0.316 local terms energy: -47.970815 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -10.464 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -3.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -80.216803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.216803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.216803 (E_RNA) where: Base-Base interactions energy: -27.612 where: short stacking energy: -27.612 Base-Backbone interact. energy: -0.338 local terms energy: -52.267495 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -4.194 tors. eta vs tors. theta energy: -4.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -82.198032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.198032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.198032 (E_RNA) where: Base-Base interactions energy: -38.491 where: short stacking energy: -27.692 Base-Backbone interact. energy: 1.450 local terms energy: -45.157044 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -11.852 flat angles C4'-P-C4' energy: -10.705 flat angles P-C4'-P energy: -2.931 tors. eta vs tors. theta energy: -5.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -195.198029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.198029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.198029 (E_RNA) where: Base-Base interactions energy: -120.326 where: short stacking energy: -61.128 Base-Backbone interact. energy: -0.601 local terms energy: -74.271141 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -189.720908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.720908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.720908 (E_RNA) where: Base-Base interactions energy: -116.401 where: short stacking energy: -55.461 Base-Backbone interact. energy: -0.161 local terms energy: -73.158632 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -18.958 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: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -192.933238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.933238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.933238 (E_RNA) where: Base-Base interactions energy: -123.590 where: short stacking energy: -57.391 Base-Backbone interact. energy: -0.039 local terms energy: -69.304055 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -18.934 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: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -181.121997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.121997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.121997 (E_RNA) where: Base-Base interactions energy: -111.915 where: short stacking energy: -53.762 Base-Backbone interact. energy: -0.593 local terms energy: -68.614072 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -11.762 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -16.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -148.296622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.296622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.296622 (E_RNA) where: Base-Base interactions energy: -85.964 where: short stacking energy: -34.149 Base-Backbone interact. energy: -1.457 local terms energy: -60.876018 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -8.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -88.977418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.977418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.977418 (E_RNA) where: Base-Base interactions energy: -38.340 where: short stacking energy: -34.056 Base-Backbone interact. energy: -0.035 local terms energy: -50.602480 where: bonds (distance) C4'-P energy: -6.597 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -10.798 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -3.859 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: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -97.011150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.011150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.011150 (E_RNA) where: Base-Base interactions energy: -34.119 where: short stacking energy: -33.746 Base-Backbone interact. energy: -0.141 local terms energy: -62.750823 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -12.223 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -87.967336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.967336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.967336 (E_RNA) where: Base-Base interactions energy: -28.213 where: short stacking energy: -28.181 Base-Backbone interact. energy: -1.181 local terms energy: -58.574014 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -81.575425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.575425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.575425 (E_RNA) where: Base-Base interactions energy: -35.723 where: short stacking energy: -30.398 Base-Backbone interact. energy: 1.734 local terms energy: -47.586457 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -11.282 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -0.784 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: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -80.500582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.500582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.500582 (E_RNA) where: Base-Base interactions energy: -29.795 where: short stacking energy: -29.437 Base-Backbone interact. energy: -0.084 local terms energy: -50.621297 where: bonds (distance) C4'-P energy: -8.963 bonds (distance) P-C4' energy: -10.943 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -192.023880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.023880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.023880 (E_RNA) where: Base-Base interactions energy: -126.131 where: short stacking energy: -58.340 Base-Backbone interact. energy: -0.277 local terms energy: -65.615754 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -11.625 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -15.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -189.837896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.837896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.837896 (E_RNA) where: Base-Base interactions energy: -119.420 where: short stacking energy: -60.589 Base-Backbone interact. energy: -0.013 local terms energy: -70.404599 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: -18.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -183.688938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.688938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.688938 (E_RNA) where: Base-Base interactions energy: -112.846 where: short stacking energy: -58.426 Base-Backbone interact. energy: -0.788 local terms energy: -70.055147 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -15.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -170.126238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.126238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.126238 (E_RNA) where: Base-Base interactions energy: -104.974 where: short stacking energy: -46.082 Base-Backbone interact. energy: -0.618 local terms energy: -64.533552 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -11.698 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -102.015409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.015409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.015409 (E_RNA) where: Base-Base interactions energy: -36.756 where: short stacking energy: -35.657 Base-Backbone interact. energy: -0.074 local terms energy: -65.185202 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -6.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -93.657833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.657833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.657833 (E_RNA) where: Base-Base interactions energy: -42.831 where: short stacking energy: -38.677 Base-Backbone interact. energy: -0.055 local terms energy: -50.772192 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -7.245 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -73.143109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.143109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.143109 (E_RNA) where: Base-Base interactions energy: -30.963 where: short stacking energy: -22.481 Base-Backbone interact. energy: -0.423 local terms energy: -41.757098 where: bonds (distance) C4'-P energy: -9.658 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: 1.868 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: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -88.859156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.859156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.859156 (E_RNA) where: Base-Base interactions energy: -47.139 where: short stacking energy: -35.535 Base-Backbone interact. energy: -1.250 local terms energy: -40.469343 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -12.825 flat angles P-C4'-P energy: -1.190 tors. eta vs tors. theta energy: -3.266 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: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -92.001747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.001747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.001747 (E_RNA) where: Base-Base interactions energy: -36.359 where: short stacking energy: -28.675 Base-Backbone interact. energy: -0.183 local terms energy: -55.459298 where: bonds (distance) C4'-P energy: -8.477 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -6.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -70.574325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.574325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.574325 (E_RNA) where: Base-Base interactions energy: -21.796 where: short stacking energy: -21.796 Base-Backbone interact. energy: -0.057 local terms energy: -48.721359 where: bonds (distance) C4'-P energy: -9.622 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -12.268 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -2.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -203.439472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.439472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.439472 (E_RNA) where: Base-Base interactions energy: -128.796 where: short stacking energy: -69.565 Base-Backbone interact. energy: -0.082 local terms energy: -74.560913 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -17.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -192.044269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.044269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.044269 (E_RNA) where: Base-Base interactions energy: -115.407 where: short stacking energy: -61.847 Base-Backbone interact. energy: -0.023 local terms energy: -76.614090 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -10.045 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: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -198.015173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.015173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.015173 (E_RNA) where: Base-Base interactions energy: -118.330 where: short stacking energy: -57.943 Base-Backbone interact. energy: -0.106 local terms energy: -79.579542 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -13.313 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: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -165.513768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.513768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.513768 (E_RNA) where: Base-Base interactions energy: -101.742 where: short stacking energy: -40.735 Base-Backbone interact. energy: -0.104 local terms energy: -63.668083 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -12.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -99.834311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.834311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.834311 (E_RNA) where: Base-Base interactions energy: -40.023 where: short stacking energy: -40.023 Base-Backbone interact. energy: -0.099 local terms energy: -59.711990 where: bonds (distance) C4'-P energy: -8.506 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -9.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -97.226309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.226309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.226309 (E_RNA) where: Base-Base interactions energy: -42.634 where: short stacking energy: -34.286 Base-Backbone interact. energy: -0.275 local terms energy: -54.318131 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -9.759 flat angles P-C4'-P energy: -12.322 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: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -86.645129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.645129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.645129 (E_RNA) where: Base-Base interactions energy: -31.605 where: short stacking energy: -31.605 Base-Backbone interact. energy: -0.226 local terms energy: -54.814245 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -82.357493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.357493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.357493 (E_RNA) where: Base-Base interactions energy: -26.855 where: short stacking energy: -21.614 Base-Backbone interact. energy: -0.131 local terms energy: -55.371477 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -11.330 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -1.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -85.827121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.827121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.827121 (E_RNA) where: Base-Base interactions energy: -34.509 where: short stacking energy: -34.509 Base-Backbone interact. energy: 0.286 local terms energy: -51.604809 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -12.253 flat angles P-C4'-P energy: -5.280 tors. eta vs tors. theta energy: -3.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -73.065239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.065239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.065239 (E_RNA) where: Base-Base interactions energy: -23.788 where: short stacking energy: -23.788 Base-Backbone interact. energy: -0.167 local terms energy: -49.110132 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -12.040 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -201.349905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.349905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.349905 (E_RNA) where: Base-Base interactions energy: -124.940 where: short stacking energy: -66.824 Base-Backbone interact. energy: -0.006 local terms energy: -76.403539 where: bonds (distance) C4'-P energy: -11.466 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -181.588801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.588801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.588801 (E_RNA) where: Base-Base interactions energy: -113.777 where: short stacking energy: -50.320 Base-Backbone interact. energy: -0.042 local terms energy: -67.769210 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -10.949 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: 74 Temperature: 1.000000 Total energy: -184.604818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.604818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.604818 (E_RNA) where: Base-Base interactions energy: -118.557 where: short stacking energy: -56.586 Base-Backbone interact. energy: -0.195 local terms energy: -65.853475 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -188.744006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.744006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.744006 (E_RNA) where: Base-Base interactions energy: -118.921 where: short stacking energy: -60.792 Base-Backbone interact. energy: -0.012 local terms energy: -69.810691 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -90.709455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.709455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.709455 (E_RNA) where: Base-Base interactions energy: -39.341 where: short stacking energy: -35.712 Base-Backbone interact. energy: 1.383 local terms energy: -52.751623 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -6.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -108.533183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.533183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.533183 (E_RNA) where: Base-Base interactions energy: -49.078 where: short stacking energy: -44.854 Base-Backbone interact. energy: -0.000 local terms energy: -59.454961 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -12.472 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -10.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -100.672369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.672369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.672369 (E_RNA) where: Base-Base interactions energy: -46.105 where: short stacking energy: -46.105 Base-Backbone interact. energy: -0.592 local terms energy: -53.975521 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -12.947 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -4.273 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -78.904273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.904273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.904273 (E_RNA) where: Base-Base interactions energy: -21.027 where: short stacking energy: -21.027 Base-Backbone interact. energy: -0.102 local terms energy: -57.775123 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -10.952 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -5.189 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: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -72.446465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.446465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.446465 (E_RNA) where: Base-Base interactions energy: -23.157 where: short stacking energy: -22.639 Base-Backbone interact. energy: -0.187 local terms energy: -49.101922 where: bonds (distance) C4'-P energy: -9.938 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -5.413 tors. eta vs tors. theta energy: -3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -76.192926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.192926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.192926 (E_RNA) where: Base-Base interactions energy: -28.266 where: short stacking energy: -21.554 Base-Backbone interact. energy: 0.254 local terms energy: -48.180567 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -10.708 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -0.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -197.476266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.476266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.476266 (E_RNA) where: Base-Base interactions energy: -121.812 where: short stacking energy: -62.563 Base-Backbone interact. energy: -0.044 local terms energy: -75.620401 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -18.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -191.354376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.354376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.354376 (E_RNA) where: Base-Base interactions energy: -118.110 where: short stacking energy: -57.226 Base-Backbone interact. energy: -0.663 local terms energy: -72.581172 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -13.793 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: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -190.930461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.930461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.930461 (E_RNA) where: Base-Base interactions energy: -128.056 where: short stacking energy: -61.120 Base-Backbone interact. energy: -0.026 local terms energy: -62.847698 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -14.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -172.052863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.052863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.052863 (E_RNA) where: Base-Base interactions energy: -106.534 where: short stacking energy: -53.617 Base-Backbone interact. energy: -0.045 local terms energy: -65.473259 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -15.872 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: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -92.428984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.428984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.428984 (E_RNA) where: Base-Base interactions energy: -40.832 where: short stacking energy: -40.832 Base-Backbone interact. energy: -0.178 local terms energy: -51.418993 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -4.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -89.125915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.125915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.125915 (E_RNA) where: Base-Base interactions energy: -42.032 where: short stacking energy: -36.936 Base-Backbone interact. energy: -0.055 local terms energy: -47.039067 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -8.363 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -4.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -85.076415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.076415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.076415 (E_RNA) where: Base-Base interactions energy: -34.719 where: short stacking energy: -34.719 Base-Backbone interact. energy: -0.120 local terms energy: -50.237587 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: 0.369 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: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -85.106768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.106768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.106768 (E_RNA) where: Base-Base interactions energy: -41.966 where: short stacking energy: -25.309 Base-Backbone interact. energy: -0.596 local terms energy: -42.544979 where: bonds (distance) C4'-P energy: -8.461 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -11.316 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -78.167182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.167182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.167182 (E_RNA) where: Base-Base interactions energy: -29.177 where: short stacking energy: -17.607 Base-Backbone interact. energy: 1.850 local terms energy: -50.840308 where: bonds (distance) C4'-P energy: -10.539 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -1.742 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -76.378727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.378727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.378727 (E_RNA) where: Base-Base interactions energy: -28.085 where: short stacking energy: -28.374 Base-Backbone interact. energy: 0.154 local terms energy: -48.447809 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -8.691 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: 0.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -194.059965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.059965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.059965 (E_RNA) where: Base-Base interactions energy: -123.710 where: short stacking energy: -58.014 Base-Backbone interact. energy: -0.075 local terms energy: -70.275572 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -16.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -198.129164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.129164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.129164 (E_RNA) where: Base-Base interactions energy: -116.723 where: short stacking energy: -60.737 Base-Backbone interact. energy: -0.001 local terms energy: -81.404988 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -17.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -167.981287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.981287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.981287 (E_RNA) where: Base-Base interactions energy: -102.210 where: short stacking energy: -48.729 Base-Backbone interact. energy: -0.148 local terms energy: -65.622627 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -10.615 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -13.054 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: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -184.023992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.023992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.023992 (E_RNA) where: Base-Base interactions energy: -119.246 where: short stacking energy: -63.376 Base-Backbone interact. energy: -0.001 local terms energy: -64.776895 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -17.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -98.470102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.470102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.470102 (E_RNA) where: Base-Base interactions energy: -38.626 where: short stacking energy: -38.626 Base-Backbone interact. energy: -0.204 local terms energy: -59.639498 where: bonds (distance) C4'-P energy: -10.809 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -4.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -84.959929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.959929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.959929 (E_RNA) where: Base-Base interactions energy: -27.937 where: short stacking energy: -27.937 Base-Backbone interact. energy: -0.062 local terms energy: -56.960000 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -10.247 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -3.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -111.541418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.541418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.541418 (E_RNA) where: Base-Base interactions energy: -62.354 where: short stacking energy: -34.312 Base-Backbone interact. energy: -0.036 local terms energy: -49.151318 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -10.444 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -93.368760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.368760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.368760 (E_RNA) where: Base-Base interactions energy: -43.655 where: short stacking energy: -43.655 Base-Backbone interact. energy: -0.033 local terms energy: -49.681059 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -6.083 tors. eta vs tors. theta energy: -8.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -80.820269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.820269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.820269 (E_RNA) where: Base-Base interactions energy: -31.055 where: short stacking energy: -31.055 Base-Backbone interact. energy: -0.076 local terms energy: -49.689748 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -12.049 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -3.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -70.910479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.910479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.910479 (E_RNA) where: Base-Base interactions energy: -22.275 where: short stacking energy: -12.726 Base-Backbone interact. energy: -1.459 local terms energy: -47.177002 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -11.233 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: 1.528 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: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -193.177638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.177638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.177638 (E_RNA) where: Base-Base interactions energy: -129.996 where: short stacking energy: -59.320 Base-Backbone interact. energy: -0.060 local terms energy: -63.120729 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -5.317 tors. eta vs tors. theta energy: -15.212 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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -164.631034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.631034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.631034 (E_RNA) where: Base-Base interactions energy: -101.918 where: short stacking energy: -52.368 Base-Backbone interact. energy: -0.027 local terms energy: -62.685927 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -10.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -183.855112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.855112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.855112 (E_RNA) where: Base-Base interactions energy: -115.196 where: short stacking energy: -56.618 Base-Backbone interact. energy: 0.070 local terms energy: -68.728821 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -13.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -173.052918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.052918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.052918 (E_RNA) where: Base-Base interactions energy: -105.651 where: short stacking energy: -51.828 Base-Backbone interact. energy: -0.364 local terms energy: -67.038085 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -12.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -92.458757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.458757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.458757 (E_RNA) where: Base-Base interactions energy: -37.958 where: short stacking energy: -36.297 Base-Backbone interact. energy: -0.410 local terms energy: -54.090499 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -6.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -115.878411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.878411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.878411 (E_RNA) where: Base-Base interactions energy: -57.274 where: short stacking energy: -28.143 Base-Backbone interact. energy: -0.177 local terms energy: -58.427346 where: bonds (distance) C4'-P energy: -10.179 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -9.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -106.213312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.213312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.213312 (E_RNA) where: Base-Base interactions energy: -47.720 where: short stacking energy: -47.642 Base-Backbone interact. energy: -0.055 local terms energy: -58.438120 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -11.397 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -13.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -89.429109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.429109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.429109 (E_RNA) where: Base-Base interactions energy: -42.798 where: short stacking energy: -36.086 Base-Backbone interact. energy: 2.347 local terms energy: -48.978014 where: bonds (distance) C4'-P energy: -9.648 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -6.280 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: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -92.313757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.313757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.313757 (E_RNA) where: Base-Base interactions energy: -38.371 where: short stacking energy: -35.692 Base-Backbone interact. energy: 1.975 local terms energy: -55.917781 where: bonds (distance) C4'-P energy: -10.436 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -9.012 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: 77 Temperature: 1.350000 Total energy: -82.795813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.795813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.795813 (E_RNA) where: Base-Base interactions energy: -39.508 where: short stacking energy: -15.557 Base-Backbone interact. energy: -0.336 local terms energy: -42.951474 where: bonds (distance) C4'-P energy: -9.241 bonds (distance) P-C4' energy: -5.021 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -182.194571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.194571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.194571 (E_RNA) where: Base-Base interactions energy: -109.888 where: short stacking energy: -50.040 Base-Backbone interact. energy: -0.300 local terms energy: -72.006877 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -197.271785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.271785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.271785 (E_RNA) where: Base-Base interactions energy: -128.146 where: short stacking energy: -62.176 Base-Backbone interact. energy: -0.105 local terms energy: -69.020781 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -19.811 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: 78 Temperature: 1.000000 Total energy: -181.797546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.797546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.797546 (E_RNA) where: Base-Base interactions energy: -114.866 where: short stacking energy: -63.761 Base-Backbone interact. energy: -0.445 local terms energy: -66.485865 where: bonds (distance) C4'-P energy: -9.557 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -179.013528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.013528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.013528 (E_RNA) where: Base-Base interactions energy: -115.295 where: short stacking energy: -61.105 Base-Backbone interact. energy: -0.018 local terms energy: -63.700147 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -14.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -98.973454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.973454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.973454 (E_RNA) where: Base-Base interactions energy: -36.991 where: short stacking energy: -32.852 Base-Backbone interact. energy: -0.395 local terms energy: -61.588015 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -89.305763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.305763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.305763 (E_RNA) where: Base-Base interactions energy: -36.644 where: short stacking energy: -29.037 Base-Backbone interact. energy: -0.212 local terms energy: -52.449367 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -0.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -83.669695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.669695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.669695 (E_RNA) where: Base-Base interactions energy: -30.195 where: short stacking energy: -23.858 Base-Backbone interact. energy: -0.388 local terms energy: -53.086398 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -12.938 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -4.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -88.808407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.808407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.808407 (E_RNA) where: Base-Base interactions energy: -33.205 where: short stacking energy: -17.325 Base-Backbone interact. energy: -0.477 local terms energy: -55.126030 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -1.911 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: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -72.490986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.490986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.490986 (E_RNA) where: Base-Base interactions energy: -29.731 where: short stacking energy: -24.697 Base-Backbone interact. energy: -0.125 local terms energy: -42.635200 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -7.963 flat angles C4'-P-C4' energy: -10.227 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -2.785 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: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -71.708467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.708467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.708467 (E_RNA) where: Base-Base interactions energy: -33.334 where: short stacking energy: -23.763 Base-Backbone interact. energy: 0.414 local terms energy: -38.788011 where: bonds (distance) C4'-P energy: -8.758 bonds (distance) P-C4' energy: -10.941 flat angles C4'-P-C4' energy: -11.557 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: 0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -180.350847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.350847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.350847 (E_RNA) where: Base-Base interactions energy: -108.901 where: short stacking energy: -50.138 Base-Backbone interact. energy: -0.133 local terms energy: -71.316729 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -10.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -195.655308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.655308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.655308 (E_RNA) where: Base-Base interactions energy: -117.285 where: short stacking energy: -64.398 Base-Backbone interact. energy: -0.103 local terms energy: -78.267055 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -191.548401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.548401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.548401 (E_RNA) where: Base-Base interactions energy: -123.564 where: short stacking energy: -63.402 Base-Backbone interact. energy: -1.156 local terms energy: -66.828400 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -17.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -168.677338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.677338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.677338 (E_RNA) where: Base-Base interactions energy: -101.974 where: short stacking energy: -45.209 Base-Backbone interact. energy: -0.149 local terms energy: -66.553892 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -10.345 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -14.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -86.619701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.619701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.619701 (E_RNA) where: Base-Base interactions energy: -30.056 where: short stacking energy: -30.056 Base-Backbone interact. energy: -0.349 local terms energy: -56.214257 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -3.093 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: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -101.381656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.381656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.381656 (E_RNA) where: Base-Base interactions energy: -49.678 where: short stacking energy: -32.963 Base-Backbone interact. energy: -0.136 local terms energy: -51.567274 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -3.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -99.200668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.200668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.200668 (E_RNA) where: Base-Base interactions energy: -44.976 where: short stacking energy: -44.976 Base-Backbone interact. energy: 0.058 local terms energy: -54.282231 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -3.123 tors. eta vs tors. theta energy: -10.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -105.515621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.515621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.515621 (E_RNA) where: Base-Base interactions energy: -45.621 where: short stacking energy: -22.097 Base-Backbone interact. energy: -0.510 local terms energy: -59.384761 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -3.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -78.407551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.407551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.407551 (E_RNA) where: Base-Base interactions energy: -34.433 where: short stacking energy: -19.225 Base-Backbone interact. energy: -0.039 local terms energy: -43.935310 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -8.482 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -78.712409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.712409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.712409 (E_RNA) where: Base-Base interactions energy: -28.837 where: short stacking energy: -17.568 Base-Backbone interact. energy: 1.536 local terms energy: -51.411442 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -11.591 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -0.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -192.194594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.194594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.194594 (E_RNA) where: Base-Base interactions energy: -120.899 where: short stacking energy: -57.974 Base-Backbone interact. energy: -0.672 local terms energy: -70.623535 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -19.449 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: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -178.995124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.995124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.995124 (E_RNA) where: Base-Base interactions energy: -110.151 where: short stacking energy: -54.983 Base-Backbone interact. energy: -0.010 local terms energy: -68.833763 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -7.917 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -16.718 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: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -188.572791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.572791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.572791 (E_RNA) where: Base-Base interactions energy: -120.698 where: short stacking energy: -51.970 Base-Backbone interact. energy: -0.362 local terms energy: -67.512206 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -16.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -183.593524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.593524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.593524 (E_RNA) where: Base-Base interactions energy: -114.582 where: short stacking energy: -51.374 Base-Backbone interact. energy: 0.045 local terms energy: -69.056691 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -12.568 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: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -111.164800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.164800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.164800 (E_RNA) where: Base-Base interactions energy: -57.898 where: short stacking energy: -37.133 Base-Backbone interact. energy: 0.054 local terms energy: -53.320653 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -1.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -87.075463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.075463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.075463 (E_RNA) where: Base-Base interactions energy: -29.551 where: short stacking energy: -29.551 Base-Backbone interact. energy: -0.046 local terms energy: -57.478878 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -4.543 tors. eta vs tors. theta energy: -7.009 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: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -114.346332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.346332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.346332 (E_RNA) where: Base-Base interactions energy: -60.354 where: short stacking energy: -42.748 Base-Backbone interact. energy: -0.027 local terms energy: -53.965080 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -10.695 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -6.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -92.118220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.118220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.118220 (E_RNA) where: Base-Base interactions energy: -36.513 where: short stacking energy: -28.288 Base-Backbone interact. energy: -0.101 local terms energy: -55.504736 where: bonds (distance) C4'-P energy: -10.556 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -6.486 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: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -84.186785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.186785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.186785 (E_RNA) where: Base-Base interactions energy: -40.051 where: short stacking energy: -27.790 Base-Backbone interact. energy: -0.161 local terms energy: -43.974695 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -4.231 tors. eta vs tors. theta energy: 2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -77.868293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.868293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.868293 (E_RNA) where: Base-Base interactions energy: -29.739 where: short stacking energy: -28.988 Base-Backbone interact. energy: 1.920 local terms energy: -50.049961 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -186.485145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.485145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.485145 (E_RNA) where: Base-Base interactions energy: -120.192 where: short stacking energy: -62.450 Base-Backbone interact. energy: -0.048 local terms energy: -66.245531 where: bonds (distance) C4'-P energy: -10.054 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -10.749 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: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -205.959859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.959859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.959859 (E_RNA) where: Base-Base interactions energy: -138.116 where: short stacking energy: -53.513 Base-Backbone interact. energy: -0.056 local terms energy: -67.788299 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -192.858898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.858898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.858898 (E_RNA) where: Base-Base interactions energy: -119.033 where: short stacking energy: -51.240 Base-Backbone interact. energy: -0.041 local terms energy: -73.784690 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -17.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -163.044735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.044735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.044735 (E_RNA) where: Base-Base interactions energy: -104.835 where: short stacking energy: -47.485 Base-Backbone interact. energy: -0.059 local terms energy: -58.151395 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -12.767 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -11.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -103.145527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.145527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.145527 (E_RNA) where: Base-Base interactions energy: -52.347 where: short stacking energy: -38.188 Base-Backbone interact. energy: -0.434 local terms energy: -50.364223 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -11.655 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -3.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -163.601647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.601647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.601647 (E_RNA) where: Base-Base interactions energy: -106.989 where: short stacking energy: -49.216 Base-Backbone interact. energy: -0.974 local terms energy: -55.638613 where: bonds (distance) C4'-P energy: -8.481 bonds (distance) P-C4' energy: -11.948 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -8.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -86.091356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.091356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.091356 (E_RNA) where: Base-Base interactions energy: -40.811 where: short stacking energy: -28.487 Base-Backbone interact. energy: -0.110 local terms energy: -45.169992 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -8.277 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -0.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -78.505650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.505650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.505650 (E_RNA) where: Base-Base interactions energy: -27.406 where: short stacking energy: -27.406 Base-Backbone interact. energy: -0.346 local terms energy: -50.753661 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -11.893 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -4.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -79.740719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.740719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.740719 (E_RNA) where: Base-Base interactions energy: -27.740 where: short stacking energy: -27.740 Base-Backbone interact. energy: -0.036 local terms energy: -51.965214 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -10.996 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -7.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -74.643257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.643257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.643257 (E_RNA) where: Base-Base interactions energy: -26.427 where: short stacking energy: -26.427 Base-Backbone interact. energy: -0.598 local terms energy: -47.617486 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -8.234 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -1.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -194.238058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.238058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.238058 (E_RNA) where: Base-Base interactions energy: -120.308 where: short stacking energy: -66.515 Base-Backbone interact. energy: -0.015 local terms energy: -73.914644 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -17.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -188.446401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.446401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.446401 (E_RNA) where: Base-Base interactions energy: -115.241 where: short stacking energy: -60.990 Base-Backbone interact. energy: -0.061 local terms energy: -73.144230 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -15.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -195.331339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.331339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.331339 (E_RNA) where: Base-Base interactions energy: -116.934 where: short stacking energy: -57.105 Base-Backbone interact. energy: -0.001 local terms energy: -78.396009 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -17.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -164.814449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.814449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.814449 (E_RNA) where: Base-Base interactions energy: -98.278 where: short stacking energy: -43.665 Base-Backbone interact. energy: -0.065 local terms energy: -66.471543 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -11.106 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -15.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -165.513474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.513474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.513474 (E_RNA) where: Base-Base interactions energy: -104.352 where: short stacking energy: -48.228 Base-Backbone interact. energy: -0.104 local terms energy: -61.057114 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -11.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -105.306207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.306207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.306207 (E_RNA) where: Base-Base interactions energy: -54.566 where: short stacking energy: -54.566 Base-Backbone interact. energy: 0.657 local terms energy: -51.397378 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -11.595 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -5.436 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: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -90.492691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.492691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.492691 (E_RNA) where: Base-Base interactions energy: -33.247 where: short stacking energy: -28.556 Base-Backbone interact. energy: -0.026 local terms energy: -57.219649 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -8.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -81.082221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.082221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.082221 (E_RNA) where: Base-Base interactions energy: -33.185 where: short stacking energy: -17.720 Base-Backbone interact. energy: -0.847 local terms energy: -47.050559 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -9.783 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -1.094 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: 82 Temperature: 1.300000 Total energy: -84.002840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.002840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.002840 (E_RNA) where: Base-Base interactions energy: -34.501 where: short stacking energy: -30.813 Base-Backbone interact. energy: -0.408 local terms energy: -49.093908 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -9.696 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -7.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -74.249256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.249256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.249256 (E_RNA) where: Base-Base interactions energy: -30.057 where: short stacking energy: -23.419 Base-Backbone interact. energy: -0.186 local terms energy: -44.006160 where: bonds (distance) C4'-P energy: -9.486 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -10.026 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -4.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -215.239001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.239001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.239001 (E_RNA) where: Base-Base interactions energy: -138.071 where: short stacking energy: -63.978 Base-Backbone interact. energy: -0.006 local terms energy: -77.161776 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -201.697965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.697965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.697965 (E_RNA) where: Base-Base interactions energy: -123.382 where: short stacking energy: -61.477 Base-Backbone interact. energy: -0.084 local terms energy: -78.232291 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -189.157937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.157937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.157937 (E_RNA) where: Base-Base interactions energy: -121.174 where: short stacking energy: -63.455 Base-Backbone interact. energy: -0.011 local terms energy: -67.972616 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -10.231 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -15.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -167.751213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.751213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.751213 (E_RNA) where: Base-Base interactions energy: -105.658 where: short stacking energy: -45.513 Base-Backbone interact. energy: -0.102 local terms energy: -61.990391 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -7.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -165.350456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.350456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.350456 (E_RNA) where: Base-Base interactions energy: -104.868 where: short stacking energy: -47.959 Base-Backbone interact. energy: -0.126 local terms energy: -60.357279 where: bonds (distance) C4'-P energy: -10.447 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -11.226 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -11.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -115.988143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.988143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.988143 (E_RNA) where: Base-Base interactions energy: -59.183 where: short stacking energy: -37.348 Base-Backbone interact. energy: 1.748 local terms energy: -58.552801 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -8.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -95.133996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.133996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.133996 (E_RNA) where: Base-Base interactions energy: -44.679 where: short stacking energy: -36.471 Base-Backbone interact. energy: -0.837 local terms energy: -49.618414 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -11.545 flat angles C4'-P-C4' energy: -11.027 flat angles P-C4'-P energy: -11.357 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: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -80.524105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.524105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.524105 (E_RNA) where: Base-Base interactions energy: -31.338 where: short stacking energy: -31.338 Base-Backbone interact. energy: -0.229 local terms energy: -48.957360 where: bonds (distance) C4'-P energy: -9.719 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -10.609 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -4.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -92.152629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.152629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.152629 (E_RNA) where: Base-Base interactions energy: -42.863 where: short stacking energy: -21.725 Base-Backbone interact. energy: 0.517 local terms energy: -49.806934 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -3.584 tors. eta vs tors. theta energy: -1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -70.177519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.177519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.177519 (E_RNA) where: Base-Base interactions energy: -23.927 where: short stacking energy: -19.496 Base-Backbone interact. energy: -0.524 local terms energy: -45.726073 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: 4.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -207.523565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.523565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.523565 (E_RNA) where: Base-Base interactions energy: -133.134 where: short stacking energy: -71.301 Base-Backbone interact. energy: -0.740 local terms energy: -73.649813 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -20.736 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: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -197.667179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.667179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.667179 (E_RNA) where: Base-Base interactions energy: -124.106 where: short stacking energy: -62.420 Base-Backbone interact. energy: -1.848 local terms energy: -71.713482 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -19.242 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: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -173.363734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.363734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.363734 (E_RNA) where: Base-Base interactions energy: -110.248 where: short stacking energy: -39.220 Base-Backbone interact. energy: -0.189 local terms energy: -62.926955 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -10.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -171.100964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.100964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.100964 (E_RNA) where: Base-Base interactions energy: -107.600 where: short stacking energy: -52.537 Base-Backbone interact. energy: 0.432 local terms energy: -63.933636 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -13.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -142.293720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.293720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.293720 (E_RNA) where: Base-Base interactions energy: -90.727 where: short stacking energy: -44.995 Base-Backbone interact. energy: -0.329 local terms energy: -51.238198 where: bonds (distance) C4'-P energy: -9.880 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -10.882 flat angles P-C4'-P energy: -7.943 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: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -141.452414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.452414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.452414 (E_RNA) where: Base-Base interactions energy: -80.236 where: short stacking energy: -25.507 Base-Backbone interact. energy: -0.051 local terms energy: -61.165075 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -9.634 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -10.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -110.042374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.042374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.042374 (E_RNA) where: Base-Base interactions energy: -48.350 where: short stacking energy: -47.634 Base-Backbone interact. energy: -0.101 local terms energy: -61.592122 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -12.044 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: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -78.834281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.834281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.834281 (E_RNA) where: Base-Base interactions energy: -33.337 where: short stacking energy: -29.271 Base-Backbone interact. energy: -0.219 local terms energy: -45.278396 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: 0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -74.236064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.236064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.236064 (E_RNA) where: Base-Base interactions energy: -21.995 where: short stacking energy: -13.940 Base-Backbone interact. energy: -0.472 local terms energy: -51.769032 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -8.210 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -1.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -74.946593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.946593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.946593 (E_RNA) where: Base-Base interactions energy: -26.695 where: short stacking energy: -25.708 Base-Backbone interact. energy: -0.137 local terms energy: -48.113942 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: 0.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -205.660229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.660229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.660229 (E_RNA) where: Base-Base interactions energy: -133.033 where: short stacking energy: -53.998 Base-Backbone interact. energy: -0.209 local terms energy: -72.418248 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -14.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -191.396174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.396174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.396174 (E_RNA) where: Base-Base interactions energy: -120.586 where: short stacking energy: -54.065 Base-Backbone interact. energy: -0.329 local terms energy: -70.481828 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -15.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -179.585573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.585573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.585573 (E_RNA) where: Base-Base interactions energy: -115.531 where: short stacking energy: -46.775 Base-Backbone interact. energy: -0.710 local terms energy: -63.345115 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -11.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -182.631506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.631506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.631506 (E_RNA) where: Base-Base interactions energy: -114.745 where: short stacking energy: -57.428 Base-Backbone interact. energy: 0.000 local terms energy: -67.887350 where: bonds (distance) C4'-P energy: -10.339 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -17.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -157.284725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.284725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.284725 (E_RNA) where: Base-Base interactions energy: -97.044 where: short stacking energy: -45.434 Base-Backbone interact. energy: -0.728 local terms energy: -59.512806 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -156.772496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.772496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.772496 (E_RNA) where: Base-Base interactions energy: -95.410 where: short stacking energy: -49.411 Base-Backbone interact. energy: -0.108 local terms energy: -61.253531 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -4.267 tors. eta vs tors. theta energy: -13.236 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: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -114.653842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.653842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.653842 (E_RNA) where: Base-Base interactions energy: -49.617 where: short stacking energy: -47.649 Base-Backbone interact. energy: -0.371 local terms energy: -64.665250 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -12.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -78.385018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.385018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.385018 (E_RNA) where: Base-Base interactions energy: -38.867 where: short stacking energy: -22.419 Base-Backbone interact. energy: 1.048 local terms energy: -40.566174 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -12.009 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: 3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -83.642867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.642867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.642867 (E_RNA) where: Base-Base interactions energy: -35.445 where: short stacking energy: -21.321 Base-Backbone interact. energy: -0.113 local terms energy: -48.084756 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -2.137 tors. eta vs tors. theta energy: -2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -70.622689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.622689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.622689 (E_RNA) where: Base-Base interactions energy: -31.771 where: short stacking energy: -21.679 Base-Backbone interact. energy: -0.394 local terms energy: -38.458310 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -7.765 flat angles P-C4'-P energy: -3.300 tors. eta vs tors. theta energy: 0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -213.312691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.312691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.312691 (E_RNA) where: Base-Base interactions energy: -133.244 where: short stacking energy: -65.048 Base-Backbone interact. energy: -0.065 local terms energy: -80.003483 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -20.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -186.411442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.411442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.411442 (E_RNA) where: Base-Base interactions energy: -112.940 where: short stacking energy: -56.326 Base-Backbone interact. energy: 0.719 local terms energy: -74.190623 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -15.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -174.361065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.361065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.361065 (E_RNA) where: Base-Base interactions energy: -109.978 where: short stacking energy: -57.639 Base-Backbone interact. energy: 0.291 local terms energy: -64.674364 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -12.181 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -13.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -179.802411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.802411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.802411 (E_RNA) where: Base-Base interactions energy: -113.584 where: short stacking energy: -53.367 Base-Backbone interact. energy: -0.232 local terms energy: -65.985844 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -14.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -158.624958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.624958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.624958 (E_RNA) where: Base-Base interactions energy: -94.523 where: short stacking energy: -46.276 Base-Backbone interact. energy: 0.403 local terms energy: -64.505742 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -11.546 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -12.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -155.236602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.236602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.236602 (E_RNA) where: Base-Base interactions energy: -95.988 where: short stacking energy: -50.043 Base-Backbone interact. energy: -0.188 local terms energy: -59.060144 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -5.485 tors. eta vs tors. theta energy: -11.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -97.162315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.162315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.162315 (E_RNA) where: Base-Base interactions energy: -43.192 where: short stacking energy: -29.046 Base-Backbone interact. energy: -0.010 local terms energy: -53.959680 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -10.689 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -8.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -71.318565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.318565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.318565 (E_RNA) where: Base-Base interactions energy: -30.588 where: short stacking energy: -24.211 Base-Backbone interact. energy: 1.274 local terms energy: -42.004874 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -10.336 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: 1.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -90.103201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.103201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.103201 (E_RNA) where: Base-Base interactions energy: -45.246 where: short stacking energy: -18.879 Base-Backbone interact. energy: -0.050 local terms energy: -44.806987 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -0.462 tors. eta vs tors. theta energy: -0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -77.709931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.709931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.709931 (E_RNA) where: Base-Base interactions energy: -35.077 where: short stacking energy: -18.105 Base-Backbone interact. energy: 0.484 local terms energy: -43.116948 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -10.802 flat angles P-C4'-P energy: -4.713 tors. eta vs tors. theta energy: -3.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -201.921982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.921982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.921982 (E_RNA) where: Base-Base interactions energy: -124.057 where: short stacking energy: -63.984 Base-Backbone interact. energy: -0.007 local terms energy: -77.857489 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -184.206373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.206373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.206373 (E_RNA) where: Base-Base interactions energy: -123.262 where: short stacking energy: -45.551 Base-Backbone interact. energy: -0.204 local terms energy: -60.740697 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -12.379 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -10.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -176.751517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.751517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.751517 (E_RNA) where: Base-Base interactions energy: -112.828 where: short stacking energy: -58.095 Base-Backbone interact. energy: -0.003 local terms energy: -63.920699 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -11.361 flat angles C4'-P-C4' energy: -10.662 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -18.167 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: 87 Temperature: 1.050000 Total energy: -179.109453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.109453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.109453 (E_RNA) where: Base-Base interactions energy: -112.842 where: short stacking energy: -53.029 Base-Backbone interact. energy: -0.637 local terms energy: -65.630162 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -9.800 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -16.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -167.636828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.636828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.636828 (E_RNA) where: Base-Base interactions energy: -95.833 where: short stacking energy: -54.246 Base-Backbone interact. energy: -0.873 local terms energy: -70.931447 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -170.814443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.814443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.814443 (E_RNA) where: Base-Base interactions energy: -103.845 where: short stacking energy: -48.178 Base-Backbone interact. energy: -0.641 local terms energy: -66.328538 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -6.408 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: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -86.801822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.801822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.801822 (E_RNA) where: Base-Base interactions energy: -40.652 where: short stacking energy: -21.778 Base-Backbone interact. energy: -0.185 local terms energy: -45.964233 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -9.681 flat angles P-C4'-P energy: -5.160 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: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -91.965492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.965492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.965492 (E_RNA) where: Base-Base interactions energy: -38.076 where: short stacking energy: -37.277 Base-Backbone interact. energy: -0.152 local terms energy: -53.737595 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -11.069 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -5.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -79.936392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.936392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.936392 (E_RNA) where: Base-Base interactions energy: -27.056 where: short stacking energy: -24.517 Base-Backbone interact. energy: -0.116 local terms energy: -52.764344 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -10.684 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -2.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -66.455018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.455018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.455018 (E_RNA) where: Base-Base interactions energy: -29.824 where: short stacking energy: -23.885 Base-Backbone interact. energy: -0.285 local terms energy: -36.345987 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -3.096 flat angles P-C4'-P energy: -3.476 tors. eta vs tors. theta energy: -1.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -206.115482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.115482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.115482 (E_RNA) where: Base-Base interactions energy: -132.174 where: short stacking energy: -67.673 Base-Backbone interact. energy: -0.046 local terms energy: -73.894910 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -16.658 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: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -184.330837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.330837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.330837 (E_RNA) where: Base-Base interactions energy: -118.092 where: short stacking energy: -49.773 Base-Backbone interact. energy: -0.657 local terms energy: -65.582065 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -14.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -176.274709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.274709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.274709 (E_RNA) where: Base-Base interactions energy: -106.049 where: short stacking energy: -49.724 Base-Backbone interact. energy: -0.211 local terms energy: -70.015291 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -177.910940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.910940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.910940 (E_RNA) where: Base-Base interactions energy: -116.194 where: short stacking energy: -55.629 Base-Backbone interact. energy: -0.067 local terms energy: -61.650008 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -9.912 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -14.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -165.566804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.566804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.566804 (E_RNA) where: Base-Base interactions energy: -100.575 where: short stacking energy: -45.116 Base-Backbone interact. energy: -0.161 local terms energy: -64.830761 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -12.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -170.716535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.716535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.716535 (E_RNA) where: Base-Base interactions energy: -102.066 where: short stacking energy: -47.150 Base-Backbone interact. energy: 0.244 local terms energy: -68.894520 where: bonds (distance) C4'-P energy: -10.860 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -15.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -95.992175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.992175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.992175 (E_RNA) where: Base-Base interactions energy: -43.229 where: short stacking energy: -29.052 Base-Backbone interact. energy: -0.022 local terms energy: -52.741414 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -10.743 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: -7.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -99.443036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.443036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.443036 (E_RNA) where: Base-Base interactions energy: -39.916 where: short stacking energy: -36.683 Base-Backbone interact. energy: -0.003 local terms energy: -59.524008 where: bonds (distance) C4'-P energy: -10.822 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -11.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -87.736636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.736636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.736636 (E_RNA) where: Base-Base interactions energy: -49.416 where: short stacking energy: -32.170 Base-Backbone interact. energy: -0.146 local terms energy: -38.174448 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -7.221 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: 0.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -72.353447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.353447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.353447 (E_RNA) where: Base-Base interactions energy: -29.497 where: short stacking energy: -22.410 Base-Backbone interact. energy: -0.469 local terms energy: -42.387507 where: bonds (distance) C4'-P energy: -8.386 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -11.000 flat angles P-C4'-P energy: -5.786 tors. eta vs tors. theta energy: -0.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -189.950653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.950653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.950653 (E_RNA) where: Base-Base interactions energy: -122.066 where: short stacking energy: -64.862 Base-Backbone interact. energy: -0.002 local terms energy: -67.882081 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -15.649 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: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -196.837512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.837512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.837512 (E_RNA) where: Base-Base interactions energy: -114.964 where: short stacking energy: -56.165 Base-Backbone interact. energy: -0.106 local terms energy: -81.768020 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -174.773239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.773239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.773239 (E_RNA) where: Base-Base interactions energy: -111.984 where: short stacking energy: -55.214 Base-Backbone interact. energy: 0.680 local terms energy: -63.468796 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -3.873 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -186.340182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.340182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.340182 (E_RNA) where: Base-Base interactions energy: -115.581 where: short stacking energy: -55.339 Base-Backbone interact. energy: -0.039 local terms energy: -70.719778 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -179.131336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.131336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.131336 (E_RNA) where: Base-Base interactions energy: -114.895 where: short stacking energy: -62.306 Base-Backbone interact. energy: -0.037 local terms energy: -64.198354 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -14.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -156.696727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.696727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.696727 (E_RNA) where: Base-Base interactions energy: -99.797 where: short stacking energy: -52.095 Base-Backbone interact. energy: -0.053 local terms energy: -56.847264 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -12.285 flat angles C4'-P-C4' energy: -10.947 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -11.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -90.314576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.314576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.314576 (E_RNA) where: Base-Base interactions energy: -40.119 where: short stacking energy: -34.404 Base-Backbone interact. energy: 0.295 local terms energy: -50.490219 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -11.814 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -3.869 tors. eta vs tors. theta energy: -2.502 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: 89 Temperature: 1.250000 Total energy: -92.210832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.210832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.210832 (E_RNA) where: Base-Base interactions energy: -36.311 where: short stacking energy: -21.248 Base-Backbone interact. energy: -0.445 local terms energy: -55.454408 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -5.709 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: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -87.331194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.331194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.331194 (E_RNA) where: Base-Base interactions energy: -29.768 where: short stacking energy: -27.246 Base-Backbone interact. energy: -0.145 local terms energy: -57.417949 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -11.386 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -4.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -76.110647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.110647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.110647 (E_RNA) where: Base-Base interactions energy: -36.473 where: short stacking energy: -29.786 Base-Backbone interact. energy: -0.198 local terms energy: -39.438984 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -10.172 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -2.790 tors. eta vs tors. theta energy: 2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -191.330304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.330304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.330304 (E_RNA) where: Base-Base interactions energy: -114.679 where: short stacking energy: -58.395 Base-Backbone interact. energy: -0.505 local terms energy: -76.145989 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -17.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -191.775659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.775659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.775659 (E_RNA) where: Base-Base interactions energy: -124.515 where: short stacking energy: -63.423 Base-Backbone interact. energy: -0.024 local terms energy: -67.237104 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -9.757 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -179.107901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.107901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.107901 (E_RNA) where: Base-Base interactions energy: -113.368 where: short stacking energy: -59.891 Base-Backbone interact. energy: -0.091 local terms energy: -65.648596 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -11.771 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: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -191.092758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.092758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.092758 (E_RNA) where: Base-Base interactions energy: -116.129 where: short stacking energy: -62.769 Base-Backbone interact. energy: -0.416 local terms energy: -74.547779 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -181.898459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.898459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.898459 (E_RNA) where: Base-Base interactions energy: -113.618 where: short stacking energy: -56.559 Base-Backbone interact. energy: -0.091 local terms energy: -68.189342 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -16.357 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: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -137.317519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.317519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.317519 (E_RNA) where: Base-Base interactions energy: -80.584 where: short stacking energy: -34.084 Base-Backbone interact. energy: -0.110 local terms energy: -56.623702 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -3.169 tors. eta vs tors. theta energy: -10.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -90.151639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.151639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.151639 (E_RNA) where: Base-Base interactions energy: -33.501 where: short stacking energy: -30.406 Base-Backbone interact. energy: -0.439 local terms energy: -56.212167 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -10.322 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -5.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -80.218232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.218232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.218232 (E_RNA) where: Base-Base interactions energy: -34.700 where: short stacking energy: -28.016 Base-Backbone interact. energy: -0.333 local terms energy: -45.185173 where: bonds (distance) C4'-P energy: -10.334 bonds (distance) P-C4' energy: -10.758 flat angles C4'-P-C4' energy: -11.791 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -92.145943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.145943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.145943 (E_RNA) where: Base-Base interactions energy: -39.841 where: short stacking energy: -28.340 Base-Backbone interact. energy: -0.270 local terms energy: -52.034426 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -5.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -76.293128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.293128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.293128 (E_RNA) where: Base-Base interactions energy: -25.736 where: short stacking energy: -25.736 Base-Backbone interact. energy: -0.119 local terms energy: -50.438252 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -8.799 flat angles P-C4'-P energy: -12.636 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: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -210.985925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.985925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.985925 (E_RNA) where: Base-Base interactions energy: -134.662 where: short stacking energy: -66.261 Base-Backbone interact. energy: -0.146 local terms energy: -76.178265 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -198.530377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.530377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.530377 (E_RNA) where: Base-Base interactions energy: -123.281 where: short stacking energy: -67.037 Base-Backbone interact. energy: -0.001 local terms energy: -75.247917 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -17.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -186.012431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.012431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.012431 (E_RNA) where: Base-Base interactions energy: -114.209 where: short stacking energy: -57.201 Base-Backbone interact. energy: -0.070 local terms energy: -71.733784 where: bonds (distance) C4'-P energy: -11.378 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -18.955 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: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -178.531867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.531867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.531867 (E_RNA) where: Base-Base interactions energy: -111.880 where: short stacking energy: -49.073 Base-Backbone interact. energy: -0.200 local terms energy: -66.452108 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -12.405 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: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -175.556705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.556705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.556705 (E_RNA) where: Base-Base interactions energy: -107.354 where: short stacking energy: -53.977 Base-Backbone interact. energy: -0.701 local terms energy: -67.500932 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -9.905 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -19.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -171.191904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.191904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.191904 (E_RNA) where: Base-Base interactions energy: -102.687 where: short stacking energy: -46.646 Base-Backbone interact. energy: -0.106 local terms energy: -68.398225 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -10.224 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: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -85.315705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.315705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.315705 (E_RNA) where: Base-Base interactions energy: -29.942 where: short stacking energy: -28.839 Base-Backbone interact. energy: -0.011 local terms energy: -55.362390 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -1.181 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: 91 Temperature: 1.250000 Total energy: -88.884662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.884662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.884662 (E_RNA) where: Base-Base interactions energy: -35.303 where: short stacking energy: -27.995 Base-Backbone interact. energy: -0.186 local terms energy: -53.396132 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -4.942 tors. eta vs tors. theta energy: -6.127 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: 91 Temperature: 1.300000 Total energy: -76.478019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.478019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.478019 (E_RNA) where: Base-Base interactions energy: -21.685 where: short stacking energy: -18.497 Base-Backbone interact. energy: -0.162 local terms energy: -54.631204 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: 0.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -82.965089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.965089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.965089 (E_RNA) where: Base-Base interactions energy: -34.555 where: short stacking energy: -20.287 Base-Backbone interact. energy: -0.182 local terms energy: -48.228560 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -11.101 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -0.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -206.824774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.824774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.824774 (E_RNA) where: Base-Base interactions energy: -131.788 where: short stacking energy: -68.876 Base-Backbone interact. energy: -0.137 local terms energy: -74.899806 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -21.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -182.484213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.484213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.484213 (E_RNA) where: Base-Base interactions energy: -110.628 where: short stacking energy: -52.691 Base-Backbone interact. energy: -0.091 local terms energy: -71.764939 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -11.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -185.748709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.748709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.748709 (E_RNA) where: Base-Base interactions energy: -114.574 where: short stacking energy: -47.441 Base-Backbone interact. energy: 0.175 local terms energy: -71.349295 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -10.792 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -18.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -177.962130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.962130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.962130 (E_RNA) where: Base-Base interactions energy: -109.089 where: short stacking energy: -56.134 Base-Backbone interact. energy: -0.411 local terms energy: -68.462230 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -16.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -161.118270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.118270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.118270 (E_RNA) where: Base-Base interactions energy: -93.107 where: short stacking energy: -40.853 Base-Backbone interact. energy: -0.190 local terms energy: -67.820777 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -11.610 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: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -173.173794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.173794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.173794 (E_RNA) where: Base-Base interactions energy: -115.307 where: short stacking energy: -49.624 Base-Backbone interact. energy: -0.244 local terms energy: -57.622440 where: bonds (distance) C4'-P energy: -10.112 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -11.359 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -13.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -92.319727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.319727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.319727 (E_RNA) where: Base-Base interactions energy: -32.720 where: short stacking energy: -32.597 Base-Backbone interact. energy: -0.108 local terms energy: -59.492066 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -89.238748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.238748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.238748 (E_RNA) where: Base-Base interactions energy: -40.994 where: short stacking energy: -30.267 Base-Backbone interact. energy: -0.972 local terms energy: -47.272592 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -7.449 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -2.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -78.453768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.453768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.453768 (E_RNA) where: Base-Base interactions energy: -27.676 where: short stacking energy: -24.092 Base-Backbone interact. energy: -0.175 local terms energy: -50.601913 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -9.031 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -71.227242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.227242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.227242 (E_RNA) where: Base-Base interactions energy: -23.984 where: short stacking energy: -23.984 Base-Backbone interact. energy: -0.160 local terms energy: -47.083925 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -3.570 tors. eta vs tors. theta energy: 0.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -195.351363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.351363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.351363 (E_RNA) where: Base-Base interactions energy: -116.644 where: short stacking energy: -61.950 Base-Backbone interact. energy: -0.030 local terms energy: -78.677299 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -18.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -195.734788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.734788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.734788 (E_RNA) where: Base-Base interactions energy: -121.022 where: short stacking energy: -58.687 Base-Backbone interact. energy: -0.042 local terms energy: -74.671589 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -178.907014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.907014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.907014 (E_RNA) where: Base-Base interactions energy: -106.695 where: short stacking energy: -54.641 Base-Backbone interact. energy: -0.017 local terms energy: -72.195162 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -16.507 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: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -183.209474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.209474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.209474 (E_RNA) where: Base-Base interactions energy: -117.860 where: short stacking energy: -59.836 Base-Backbone interact. energy: -0.163 local terms energy: -65.187269 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -12.878 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: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -169.417453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.417453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.417453 (E_RNA) where: Base-Base interactions energy: -104.889 where: short stacking energy: -52.335 Base-Backbone interact. energy: -0.105 local terms energy: -64.423345 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -11.544 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -13.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -147.541663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.541663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.541663 (E_RNA) where: Base-Base interactions energy: -85.018 where: short stacking energy: -46.772 Base-Backbone interact. energy: -0.626 local terms energy: -61.898387 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -10.766 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: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -89.545939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.545939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.545939 (E_RNA) where: Base-Base interactions energy: -32.865 where: short stacking energy: -30.726 Base-Backbone interact. energy: -0.178 local terms energy: -56.503631 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -74.792015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.792015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.792015 (E_RNA) where: Base-Base interactions energy: -21.342 where: short stacking energy: -13.805 Base-Backbone interact. energy: -0.151 local terms energy: -53.298645 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: 0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -73.054728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.054728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.054728 (E_RNA) where: Base-Base interactions energy: -28.029 where: short stacking energy: -28.029 Base-Backbone interact. energy: -0.153 local terms energy: -44.872823 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -12.118 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: -0.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -77.644275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.644275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.644275 (E_RNA) where: Base-Base interactions energy: -24.788 where: short stacking energy: -24.096 Base-Backbone interact. energy: -0.117 local terms energy: -52.739477 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -4.662 tors. eta vs tors. theta energy: -3.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -205.153016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.153016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.153016 (E_RNA) where: Base-Base interactions energy: -125.614 where: short stacking energy: -62.891 Base-Backbone interact. energy: 0.447 local terms energy: -79.985346 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -21.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -180.218608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.218608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.218608 (E_RNA) where: Base-Base interactions energy: -108.306 where: short stacking energy: -58.828 Base-Backbone interact. energy: -0.043 local terms energy: -71.869085 where: bonds (distance) C4'-P energy: -9.785 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -177.183921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.183921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.183921 (E_RNA) where: Base-Base interactions energy: -114.721 where: short stacking energy: -60.740 Base-Backbone interact. energy: -0.527 local terms energy: -61.935379 where: bonds (distance) C4'-P energy: -7.842 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -14.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -184.730810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.730810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.730810 (E_RNA) where: Base-Base interactions energy: -111.385 where: short stacking energy: -51.850 Base-Backbone interact. energy: -0.178 local terms energy: -73.167862 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -16.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -157.015631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.015631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.015631 (E_RNA) where: Base-Base interactions energy: -89.438 where: short stacking energy: -48.903 Base-Backbone interact. energy: -1.187 local terms energy: -66.391279 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -14.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -160.545430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.545430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.545430 (E_RNA) where: Base-Base interactions energy: -96.920 where: short stacking energy: -49.697 Base-Backbone interact. energy: -0.149 local terms energy: -63.476598 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -7.139 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: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -91.196424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.196424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.196424 (E_RNA) where: Base-Base interactions energy: -44.609 where: short stacking energy: -40.034 Base-Backbone interact. energy: -1.398 local terms energy: -45.188895 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -9.351 flat angles P-C4'-P energy: -3.717 tors. eta vs tors. theta energy: -1.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -80.521123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.521123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.521123 (E_RNA) where: Base-Base interactions energy: -31.161 where: short stacking energy: -24.849 Base-Backbone interact. energy: -0.227 local terms energy: -49.133499 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -10.781 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -0.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -86.030371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.030371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.030371 (E_RNA) where: Base-Base interactions energy: -41.902 where: short stacking energy: -34.783 Base-Backbone interact. energy: -0.226 local terms energy: -43.901815 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -0.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -71.939715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.939715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.939715 (E_RNA) where: Base-Base interactions energy: -24.666 where: short stacking energy: -14.996 Base-Backbone interact. energy: -0.235 local terms energy: -47.039025 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -11.156 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -203.977918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.977918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.977918 (E_RNA) where: Base-Base interactions energy: -130.474 where: short stacking energy: -60.802 Base-Backbone interact. energy: -0.122 local terms energy: -73.381454 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -18.575 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: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -184.726631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.726631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.726631 (E_RNA) where: Base-Base interactions energy: -113.658 where: short stacking energy: -54.979 Base-Backbone interact. energy: 0.391 local terms energy: -71.459689 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -16.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -181.403631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.403631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.403631 (E_RNA) where: Base-Base interactions energy: -112.906 where: short stacking energy: -53.903 Base-Backbone interact. energy: -0.022 local terms energy: -68.475957 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -10.685 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -16.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -172.443115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.443115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.443115 (E_RNA) where: Base-Base interactions energy: -109.231 where: short stacking energy: -52.676 Base-Backbone interact. energy: -0.003 local terms energy: -63.208992 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -13.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -166.421891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.421891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.421891 (E_RNA) where: Base-Base interactions energy: -102.245 where: short stacking energy: -43.021 Base-Backbone interact. energy: -0.165 local terms energy: -64.011875 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -10.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -136.687841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.687841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.687841 (E_RNA) where: Base-Base interactions energy: -77.493 where: short stacking energy: -38.854 Base-Backbone interact. energy: -0.757 local terms energy: -58.437702 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -7.409 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -12.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -102.734442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.734442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.734442 (E_RNA) where: Base-Base interactions energy: -49.171 where: short stacking energy: -30.483 Base-Backbone interact. energy: -0.039 local terms energy: -53.523766 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -11.068 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -6.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -87.042437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.042437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.042437 (E_RNA) where: Base-Base interactions energy: -34.854 where: short stacking energy: -34.854 Base-Backbone interact. energy: -0.080 local terms energy: -52.108057 where: bonds (distance) C4'-P energy: -11.454 bonds (distance) P-C4' energy: -11.614 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -7.663 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: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -107.214416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.214416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.214416 (E_RNA) where: Base-Base interactions energy: -51.674 where: short stacking energy: -30.251 Base-Backbone interact. energy: -0.497 local terms energy: -55.043304 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -10.963 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -4.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -75.907603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.907603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.907603 (E_RNA) where: Base-Base interactions energy: -29.292 where: short stacking energy: -23.430 Base-Backbone interact. energy: 0.098 local terms energy: -46.714383 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -9.451 flat angles C4'-P-C4' energy: -12.301 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -3.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -197.530823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.530823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.530823 (E_RNA) where: Base-Base interactions energy: -122.137 where: short stacking energy: -59.209 Base-Backbone interact. energy: -0.301 local terms energy: -75.092630 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -191.438543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.438543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.438543 (E_RNA) where: Base-Base interactions energy: -117.211 where: short stacking energy: -54.161 Base-Backbone interact. energy: -0.765 local terms energy: -73.462044 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -185.544456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.544456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.544456 (E_RNA) where: Base-Base interactions energy: -117.801 where: short stacking energy: -59.890 Base-Backbone interact. energy: -0.536 local terms energy: -67.207721 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -14.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -170.738592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.738592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.738592 (E_RNA) where: Base-Base interactions energy: -99.845 where: short stacking energy: -54.754 Base-Backbone interact. energy: -0.046 local terms energy: -70.847668 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -15.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -169.965749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.965749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.965749 (E_RNA) where: Base-Base interactions energy: -107.889 where: short stacking energy: -48.295 Base-Backbone interact. energy: -0.007 local terms energy: -62.069628 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -11.530 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -160.061559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.061559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.061559 (E_RNA) where: Base-Base interactions energy: -103.018 where: short stacking energy: -44.509 Base-Backbone interact. energy: -0.220 local terms energy: -56.823972 where: bonds (distance) C4'-P energy: -9.533 bonds (distance) P-C4' energy: -10.283 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -10.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -90.584797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.584797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.584797 (E_RNA) where: Base-Base interactions energy: -41.973 where: short stacking energy: -27.379 Base-Backbone interact. energy: -0.534 local terms energy: -48.077651 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -10.316 flat angles C4'-P-C4' energy: -9.979 flat angles P-C4'-P energy: -5.445 tors. eta vs tors. theta energy: -4.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -79.031974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.031974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.031974 (E_RNA) where: Base-Base interactions energy: -35.875 where: short stacking energy: -21.463 Base-Backbone interact. energy: -0.191 local terms energy: -42.966237 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -11.871 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: 3.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -74.237268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.237268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.237268 (E_RNA) where: Base-Base interactions energy: -30.761 where: short stacking energy: -30.761 Base-Backbone interact. energy: -0.057 local terms energy: -43.419750 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -9.895 flat angles P-C4'-P energy: 1.245 tors. eta vs tors. theta energy: -5.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -72.937408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.937408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.937408 (E_RNA) where: Base-Base interactions energy: -24.712 where: short stacking energy: -23.825 Base-Backbone interact. energy: -0.653 local terms energy: -47.571776 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -9.232 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -3.910 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: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -195.007341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.007341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.007341 (E_RNA) where: Base-Base interactions energy: -123.636 where: short stacking energy: -57.213 Base-Backbone interact. energy: -0.179 local terms energy: -71.192017 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -13.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -201.461874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.461874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.461874 (E_RNA) where: Base-Base interactions energy: -137.781 where: short stacking energy: -71.889 Base-Backbone interact. energy: 0.188 local terms energy: -63.869282 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -16.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -182.194517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.194517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.194517 (E_RNA) where: Base-Base interactions energy: -112.832 where: short stacking energy: -52.581 Base-Backbone interact. energy: -0.684 local terms energy: -68.678653 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -10.533 flat angles P-C4'-P energy: -10.452 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: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -178.964224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.964224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.964224 (E_RNA) where: Base-Base interactions energy: -113.157 where: short stacking energy: -52.175 Base-Backbone interact. energy: -0.142 local terms energy: -65.665484 where: bonds (distance) C4'-P energy: -7.312 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -17.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -161.763092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.763092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.763092 (E_RNA) where: Base-Base interactions energy: -99.928 where: short stacking energy: -44.361 Base-Backbone interact. energy: -0.287 local terms energy: -61.548321 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -8.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -159.522595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.522595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.522595 (E_RNA) where: Base-Base interactions energy: -103.780 where: short stacking energy: -44.575 Base-Backbone interact. energy: -0.190 local terms energy: -55.552872 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -11.813 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -10.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -104.483246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.483246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.483246 (E_RNA) where: Base-Base interactions energy: -48.526 where: short stacking energy: -30.761 Base-Backbone interact. energy: -0.303 local terms energy: -55.654897 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -12.583 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -6.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -90.283268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.283268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.283268 (E_RNA) where: Base-Base interactions energy: -38.887 where: short stacking energy: -38.887 Base-Backbone interact. energy: -0.003 local terms energy: -51.393325 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -11.005 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -4.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -76.266270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.266270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.266270 (E_RNA) where: Base-Base interactions energy: -31.062 where: short stacking energy: -31.062 Base-Backbone interact. energy: -0.137 local terms energy: -45.066855 where: bonds (distance) C4'-P energy: -8.912 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -7.799 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -4.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -78.765897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.765897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.765897 (E_RNA) where: Base-Base interactions energy: -31.900 where: short stacking energy: -19.747 Base-Backbone interact. energy: -0.821 local terms energy: -46.044560 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -4.534 tors. eta vs tors. theta energy: 0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -210.694163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.694163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.694163 (E_RNA) where: Base-Base interactions energy: -137.185 where: short stacking energy: -70.366 Base-Backbone interact. energy: 0.075 local terms energy: -73.584462 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -19.359 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: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -193.357865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.357865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.357865 (E_RNA) where: Base-Base interactions energy: -119.834 where: short stacking energy: -60.596 Base-Backbone interact. energy: 0.958 local terms energy: -74.481385 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -18.393 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: 98 Temperature: 1.000000 Total energy: -186.740365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.740365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.740365 (E_RNA) where: Base-Base interactions energy: -112.102 where: short stacking energy: -57.279 Base-Backbone interact. energy: -0.064 local terms energy: -74.574292 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -21.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -179.303864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.303864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.303864 (E_RNA) where: Base-Base interactions energy: -114.813 where: short stacking energy: -49.156 Base-Backbone interact. energy: -0.293 local terms energy: -64.197652 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -11.573 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -10.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -178.411933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.411933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.411933 (E_RNA) where: Base-Base interactions energy: -113.518 where: short stacking energy: -56.767 Base-Backbone interact. energy: -0.591 local terms energy: -64.302938 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: -18.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -182.737138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.737138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.737138 (E_RNA) where: Base-Base interactions energy: -120.212 where: short stacking energy: -62.618 Base-Backbone interact. energy: -0.052 local terms energy: -62.472360 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -9.970 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -15.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -97.871436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.871436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.871436 (E_RNA) where: Base-Base interactions energy: -47.140 where: short stacking energy: -21.927 Base-Backbone interact. energy: -0.988 local terms energy: -49.743058 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -13.076 flat angles C4'-P-C4' energy: -9.554 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -2.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -79.112966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.112966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.112966 (E_RNA) where: Base-Base interactions energy: -28.150 where: short stacking energy: -28.150 Base-Backbone interact. energy: -0.135 local terms energy: -50.827540 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -12.200 flat angles P-C4'-P energy: -3.581 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -85.715446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.715446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.715446 (E_RNA) where: Base-Base interactions energy: -36.542 where: short stacking energy: -18.650 Base-Backbone interact. energy: -0.087 local terms energy: -49.086436 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: 0.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -65.996927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.996927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.996927 (E_RNA) where: Base-Base interactions energy: -17.388 where: short stacking energy: -16.739 Base-Backbone interact. energy: -0.241 local terms energy: -48.367860 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: 2.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -209.558891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.558891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.558891 (E_RNA) where: Base-Base interactions energy: -130.607 where: short stacking energy: -61.713 Base-Backbone interact. energy: -0.248 local terms energy: -78.704010 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -9.439 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: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -188.278857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.278857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.278857 (E_RNA) where: Base-Base interactions energy: -116.024 where: short stacking energy: -57.150 Base-Backbone interact. energy: -0.088 local terms energy: -72.167672 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -17.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -186.961844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.961844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.961844 (E_RNA) where: Base-Base interactions energy: -116.809 where: short stacking energy: -61.931 Base-Backbone interact. energy: -0.068 local terms energy: -70.084966 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -13.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -186.874491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.874491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.874491 (E_RNA) where: Base-Base interactions energy: -120.315 where: short stacking energy: -63.704 Base-Backbone interact. energy: 0.848 local terms energy: -67.407172 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -179.284930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.284930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.284930 (E_RNA) where: Base-Base interactions energy: -113.487 where: short stacking energy: -54.137 Base-Backbone interact. energy: -0.021 local terms energy: -65.776667 where: bonds (distance) C4'-P energy: -9.586 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -12.625 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -17.291 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: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -162.469592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.469592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.469592 (E_RNA) where: Base-Base interactions energy: -102.851 where: short stacking energy: -45.295 Base-Backbone interact. energy: -0.182 local terms energy: -59.436937 where: bonds (distance) C4'-P energy: -11.943 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -12.782 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -99.197664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.197664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.197664 (E_RNA) where: Base-Base interactions energy: -48.369 where: short stacking energy: -35.415 Base-Backbone interact. energy: 3.208 local terms energy: -54.037585 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -5.008 tors. eta vs tors. theta energy: -6.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -85.664927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.664927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.664927 (E_RNA) where: Base-Base interactions energy: -31.858 where: short stacking energy: -29.552 Base-Backbone interact. energy: -0.265 local terms energy: -53.542035 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -1.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -75.189212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.189212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.189212 (E_RNA) where: Base-Base interactions energy: -19.523 where: short stacking energy: -18.432 Base-Backbone interact. energy: -0.121 local terms energy: -55.544737 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -0.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -81.304458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.304458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.304458 (E_RNA) where: Base-Base interactions energy: -37.874 where: short stacking energy: -22.386 Base-Backbone interact. energy: 1.866 local terms energy: -45.295860 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: 3.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -205.942568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.942568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.942568 (E_RNA) where: Base-Base interactions energy: -130.860 where: short stacking energy: -70.155 Base-Backbone interact. energy: -0.001 local terms energy: -75.080916 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -198.387740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.387740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.387740 (E_RNA) where: Base-Base interactions energy: -124.823 where: short stacking energy: -60.643 Base-Backbone interact. energy: -0.383 local terms energy: -73.180962 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -184.276464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.276464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.276464 (E_RNA) where: Base-Base interactions energy: -113.357 where: short stacking energy: -54.014 Base-Backbone interact. energy: -0.066 local terms energy: -70.853474 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -179.475063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.475063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.475063 (E_RNA) where: Base-Base interactions energy: -112.051 where: short stacking energy: -46.677 Base-Backbone interact. energy: -0.315 local terms energy: -67.109404 where: bonds (distance) C4'-P energy: -9.864 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -13.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -161.157430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.157430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.157430 (E_RNA) where: Base-Base interactions energy: -102.800 where: short stacking energy: -38.227 Base-Backbone interact. energy: -0.372 local terms energy: -57.984606 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -10.668 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -115.730512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.730512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.730512 (E_RNA) where: Base-Base interactions energy: -61.597 where: short stacking energy: -28.412 Base-Backbone interact. energy: 0.245 local terms energy: -54.378559 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -5.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -111.758645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.758645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.758645 (E_RNA) where: Base-Base interactions energy: -51.003 where: short stacking energy: -41.113 Base-Backbone interact. energy: -0.359 local terms energy: -60.396557 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -9.867 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -7.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -84.844728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.844728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.844728 (E_RNA) where: Base-Base interactions energy: -30.581 where: short stacking energy: -27.733 Base-Backbone interact. energy: -0.007 local terms energy: -54.256110 where: bonds (distance) C4'-P energy: -9.752 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -12.101 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -10.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -81.393827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.393827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.393827 (E_RNA) where: Base-Base interactions energy: -32.751 where: short stacking energy: -27.800 Base-Backbone interact. energy: -0.043 local terms energy: -48.599903 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -8.930 flat angles C4'-P-C4' energy: -9.547 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -4.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -76.995722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.995722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.995722 (E_RNA) where: Base-Base interactions energy: -23.124 where: short stacking energy: -22.754 Base-Backbone interact. energy: -0.294 local terms energy: -53.578241 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -10.954 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -10.557 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: 101 Temperature: 0.900000 Total energy: -195.815819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.815819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.815819 (E_RNA) where: Base-Base interactions energy: -124.027 where: short stacking energy: -67.213 Base-Backbone interact. energy: -0.010 local terms energy: -71.778444 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -196.716126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.716126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.716126 (E_RNA) where: Base-Base interactions energy: -124.757 where: short stacking energy: -58.021 Base-Backbone interact. energy: -0.060 local terms energy: -71.899789 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -13.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -184.710763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.710763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.710763 (E_RNA) where: Base-Base interactions energy: -123.782 where: short stacking energy: -48.466 Base-Backbone interact. energy: -0.058 local terms energy: -60.870851 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -10.568 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -11.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -172.039322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.039322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.039322 (E_RNA) where: Base-Base interactions energy: -109.257 where: short stacking energy: -55.677 Base-Backbone interact. energy: -0.266 local terms energy: -62.516349 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -13.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -172.861016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.861016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.861016 (E_RNA) where: Base-Base interactions energy: -109.511 where: short stacking energy: -45.422 Base-Backbone interact. energy: -0.023 local terms energy: -63.327107 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -4.178 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -112.780427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.780427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.780427 (E_RNA) where: Base-Base interactions energy: -50.763 where: short stacking energy: -40.719 Base-Backbone interact. energy: -0.818 local terms energy: -61.199270 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -10.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -110.914007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.914007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.914007 (E_RNA) where: Base-Base interactions energy: -49.649 where: short stacking energy: -38.658 Base-Backbone interact. energy: -0.353 local terms energy: -60.911519 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -10.926 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -11.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -79.710306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.710306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.710306 (E_RNA) where: Base-Base interactions energy: -27.024 where: short stacking energy: -27.024 Base-Backbone interact. energy: -0.048 local terms energy: -52.638561 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -7.562 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -4.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -82.202620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.202620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.202620 (E_RNA) where: Base-Base interactions energy: -28.752 where: short stacking energy: -27.549 Base-Backbone interact. energy: 1.968 local terms energy: -55.418474 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -9.464 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -5.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -80.368022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.368022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.368022 (E_RNA) where: Base-Base interactions energy: -32.938 where: short stacking energy: -32.938 Base-Backbone interact. energy: -0.038 local terms energy: -47.392538 where: bonds (distance) C4'-P energy: -7.483 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -4.040 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -193.332850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.332850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.332850 (E_RNA) where: Base-Base interactions energy: -121.100 where: short stacking energy: -57.729 Base-Backbone interact. energy: -0.206 local terms energy: -72.026935 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -13.660 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -17.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -190.345009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.345009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.345009 (E_RNA) where: Base-Base interactions energy: -115.708 where: short stacking energy: -56.475 Base-Backbone interact. energy: -0.065 local terms energy: -74.572355 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -14.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -184.558215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.558215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.558215 (E_RNA) where: Base-Base interactions energy: -112.970 where: short stacking energy: -59.833 Base-Backbone interact. energy: -0.530 local terms energy: -71.058374 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -13.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -172.938683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.938683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.938683 (E_RNA) where: Base-Base interactions energy: -110.365 where: short stacking energy: -54.466 Base-Backbone interact. energy: -0.685 local terms energy: -61.889294 where: bonds (distance) C4'-P energy: -9.081 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -11.529 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -13.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -175.117950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.117950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.117950 (E_RNA) where: Base-Base interactions energy: -108.909 where: short stacking energy: -46.334 Base-Backbone interact. energy: -0.629 local terms energy: -65.580158 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -11.271 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -13.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -118.121967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.121967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.121967 (E_RNA) where: Base-Base interactions energy: -66.591 where: short stacking energy: -32.512 Base-Backbone interact. energy: 0.799 local terms energy: -52.330427 where: bonds (distance) C4'-P energy: -10.378 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -10.746 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -7.359 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: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -83.045990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.045990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.045990 (E_RNA) where: Base-Base interactions energy: -37.832 where: short stacking energy: -25.438 Base-Backbone interact. energy: -0.110 local terms energy: -45.103766 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -9.174 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: 0.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -83.948758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.948758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.948758 (E_RNA) where: Base-Base interactions energy: -33.965 where: short stacking energy: -33.346 Base-Backbone interact. energy: -0.104 local terms energy: -49.879259 where: bonds (distance) C4'-P energy: -10.749 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -6.760 flat angles P-C4'-P energy: -6.452 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: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -77.123705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.123705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.123705 (E_RNA) where: Base-Base interactions energy: -23.322 where: short stacking energy: -22.979 Base-Backbone interact. energy: -0.089 local terms energy: -53.711977 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -12.099 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: 1.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -81.406098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.406098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.406098 (E_RNA) where: Base-Base interactions energy: -26.459 where: short stacking energy: -25.651 Base-Backbone interact. energy: -0.003 local terms energy: -54.943785 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -11.404 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -7.354 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: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -199.689315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.689315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.689315 (E_RNA) where: Base-Base interactions energy: -118.843 where: short stacking energy: -55.987 Base-Backbone interact. energy: -0.054 local terms energy: -80.792762 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -20.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -195.075976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.075976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.075976 (E_RNA) where: Base-Base interactions energy: -119.886 where: short stacking energy: -61.132 Base-Backbone interact. energy: 0.512 local terms energy: -75.701689 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -183.102431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.102431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.102431 (E_RNA) where: Base-Base interactions energy: -118.896 where: short stacking energy: -51.509 Base-Backbone interact. energy: -0.034 local terms energy: -64.172218 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -12.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -185.402746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.402746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.402746 (E_RNA) where: Base-Base interactions energy: -120.124 where: short stacking energy: -61.436 Base-Backbone interact. energy: -0.010 local terms energy: -65.269048 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -9.056 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -17.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -154.889424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.889424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.889424 (E_RNA) where: Base-Base interactions energy: -90.517 where: short stacking energy: -51.544 Base-Backbone interact. energy: -0.301 local terms energy: -64.071575 where: bonds (distance) C4'-P energy: -10.136 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -13.315 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: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -103.635500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.635500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.635500 (E_RNA) where: Base-Base interactions energy: -46.123 where: short stacking energy: -34.196 Base-Backbone interact. energy: -0.267 local terms energy: -57.245619 where: bonds (distance) C4'-P energy: -10.426 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -8.313 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: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -96.620471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.620471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.620471 (E_RNA) where: Base-Base interactions energy: -45.542 where: short stacking energy: -30.584 Base-Backbone interact. energy: -0.381 local terms energy: -50.697512 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -11.440 flat angles P-C4'-P energy: -6.881 tors. eta vs tors. theta energy: -4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -85.275171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.275171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.275171 (E_RNA) where: Base-Base interactions energy: -32.462 where: short stacking energy: -27.883 Base-Backbone interact. energy: -0.265 local terms energy: -52.548194 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -12.297 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -81.430285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.430285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.430285 (E_RNA) where: Base-Base interactions energy: -29.969 where: short stacking energy: -18.198 Base-Backbone interact. energy: -0.874 local terms energy: -50.586761 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -10.455 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: 0.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -76.895313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.895313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.895313 (E_RNA) where: Base-Base interactions energy: -23.097 where: short stacking energy: -23.997 Base-Backbone interact. energy: -0.357 local terms energy: -53.440968 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -4.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -202.625523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.625523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.625523 (E_RNA) where: Base-Base interactions energy: -120.820 where: short stacking energy: -65.728 Base-Backbone interact. energy: -0.022 local terms energy: -81.784004 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -187.734381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.734381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.734381 (E_RNA) where: Base-Base interactions energy: -117.426 where: short stacking energy: -50.821 Base-Backbone interact. energy: -0.110 local terms energy: -70.198935 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -11.763 flat angles C4'-P-C4' energy: -9.798 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -188.480086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.480086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.480086 (E_RNA) where: Base-Base interactions energy: -118.796 where: short stacking energy: -56.530 Base-Backbone interact. energy: -0.611 local terms energy: -69.072715 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -16.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -167.538472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.538472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.538472 (E_RNA) where: Base-Base interactions energy: -109.307 where: short stacking energy: -47.571 Base-Backbone interact. energy: 0.307 local terms energy: -58.538070 where: bonds (distance) C4'-P energy: -6.705 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -11.950 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -13.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -105.925025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.925025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.925025 (E_RNA) where: Base-Base interactions energy: -50.119 where: short stacking energy: -38.542 Base-Backbone interact. energy: -2.242 local terms energy: -53.564138 where: bonds (distance) C4'-P energy: -9.578 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -3.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -176.054773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.054773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.054773 (E_RNA) where: Base-Base interactions energy: -103.755 where: short stacking energy: -53.086 Base-Backbone interact. energy: -0.757 local terms energy: -71.542738 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -13.075 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: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -89.395698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.395698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.395698 (E_RNA) where: Base-Base interactions energy: -34.690 where: short stacking energy: -21.246 Base-Backbone interact. energy: 1.123 local terms energy: -55.828146 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -0.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -81.115684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.115684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.115684 (E_RNA) where: Base-Base interactions energy: -33.983 where: short stacking energy: -20.812 Base-Backbone interact. energy: -0.999 local terms energy: -46.132776 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -10.794 flat angles P-C4'-P energy: -4.193 tors. eta vs tors. theta energy: -0.556 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: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -82.943821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.943821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.943821 (E_RNA) where: Base-Base interactions energy: -37.113 where: short stacking energy: -21.478 Base-Backbone interact. energy: 2.002 local terms energy: -47.832766 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -9.899 flat angles P-C4'-P energy: -10.433 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: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -73.989752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.989752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.989752 (E_RNA) where: Base-Base interactions energy: -26.557 where: short stacking energy: -24.492 Base-Backbone interact. energy: -0.343 local terms energy: -47.089306 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -9.325 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -4.277 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: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -204.871988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.871988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.871988 (E_RNA) where: Base-Base interactions energy: -128.594 where: short stacking energy: -65.470 Base-Backbone interact. energy: 0.256 local terms energy: -76.534563 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -11.107 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -19.472 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: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -200.892413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.892413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.892413 (E_RNA) where: Base-Base interactions energy: -123.469 where: short stacking energy: -56.409 Base-Backbone interact. energy: -0.067 local terms energy: -77.356874 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -182.489171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.489171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.489171 (E_RNA) where: Base-Base interactions energy: -120.838 where: short stacking energy: -58.231 Base-Backbone interact. energy: -0.144 local terms energy: -61.506901 where: bonds (distance) C4'-P energy: -11.070 bonds (distance) P-C4' energy: -8.641 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -15.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -168.679493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.679493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.679493 (E_RNA) where: Base-Base interactions energy: -110.950 where: short stacking energy: -52.540 Base-Backbone interact. energy: 0.092 local terms energy: -57.822017 where: bonds (distance) C4'-P energy: -11.101 bonds (distance) P-C4' energy: -13.185 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -11.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -130.477913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.477913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.477913 (E_RNA) where: Base-Base interactions energy: -68.916 where: short stacking energy: -48.390 Base-Backbone interact. energy: -0.403 local terms energy: -61.158965 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -139.191599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.191599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.191599 (E_RNA) where: Base-Base interactions energy: -83.177 where: short stacking energy: -42.532 Base-Backbone interact. energy: -0.492 local terms energy: -55.523435 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -7.635 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -7.436 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: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -97.747152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.747152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.747152 (E_RNA) where: Base-Base interactions energy: -40.632 where: short stacking energy: -36.503 Base-Backbone interact. energy: -0.447 local terms energy: -56.668095 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -12.292 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -7.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -85.553461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.553461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.553461 (E_RNA) where: Base-Base interactions energy: -42.057 where: short stacking energy: -31.273 Base-Backbone interact. energy: -0.627 local terms energy: -42.870093 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -10.136 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -3.554 tors. eta vs tors. theta energy: -3.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -89.285229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.285229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.285229 (E_RNA) where: Base-Base interactions energy: -42.363 where: short stacking energy: -23.146 Base-Backbone interact. energy: -0.453 local terms energy: -46.468968 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -9.867 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -0.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -75.361248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.361248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.361248 (E_RNA) where: Base-Base interactions energy: -28.076 where: short stacking energy: -18.167 Base-Backbone interact. energy: -0.010 local terms energy: -47.274990 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -3.023 tors. eta vs tors. theta energy: -5.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -206.978429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.978429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.978429 (E_RNA) where: Base-Base interactions energy: -135.316 where: short stacking energy: -65.934 Base-Backbone interact. energy: -0.009 local terms energy: -71.653389 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -10.835 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -198.590080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.590080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.590080 (E_RNA) where: Base-Base interactions energy: -119.592 where: short stacking energy: -59.764 Base-Backbone interact. energy: -0.147 local terms energy: -78.851169 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -17.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -178.433899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.433899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.433899 (E_RNA) where: Base-Base interactions energy: -110.341 where: short stacking energy: -51.440 Base-Backbone interact. energy: 0.015 local terms energy: -68.108349 where: bonds (distance) C4'-P energy: -11.214 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -15.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -171.910515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.910515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.910515 (E_RNA) where: Base-Base interactions energy: -108.342 where: short stacking energy: -52.973 Base-Backbone interact. energy: -0.059 local terms energy: -63.509480 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -10.065 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -15.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -101.874851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.874851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.874851 (E_RNA) where: Base-Base interactions energy: -42.986 where: short stacking energy: -30.766 Base-Backbone interact. energy: -0.079 local terms energy: -58.810149 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -11.515 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -9.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -98.448606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.448606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.448606 (E_RNA) where: Base-Base interactions energy: -39.295 where: short stacking energy: -33.439 Base-Backbone interact. energy: -0.050 local terms energy: -59.103168 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -82.889404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.889404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.889404 (E_RNA) where: Base-Base interactions energy: -31.091 where: short stacking energy: -18.570 Base-Backbone interact. energy: -0.570 local terms energy: -51.228412 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: 2.274 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: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -94.215172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.215172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.215172 (E_RNA) where: Base-Base interactions energy: -33.819 where: short stacking energy: -31.672 Base-Backbone interact. energy: -0.063 local terms energy: -60.332276 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -11.252 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -11.186 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: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -74.248670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.248670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.248670 (E_RNA) where: Base-Base interactions energy: -29.120 where: short stacking energy: -23.087 Base-Backbone interact. energy: -0.799 local terms energy: -44.329865 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -8.331 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -0.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -78.727158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.727158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.727158 (E_RNA) where: Base-Base interactions energy: -28.619 where: short stacking energy: -28.619 Base-Backbone interact. energy: -0.003 local terms energy: -50.105765 where: bonds (distance) C4'-P energy: -11.255 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -9.213 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -3.435 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: 107 Temperature: 0.900000 Total energy: -203.032704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.032704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.032704 (E_RNA) where: Base-Base interactions energy: -130.497 where: short stacking energy: -61.880 Base-Backbone interact. energy: -0.331 local terms energy: -72.204758 where: bonds (distance) C4'-P energy: -9.578 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -191.719998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.719998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.719998 (E_RNA) where: Base-Base interactions energy: -123.371 where: short stacking energy: -59.940 Base-Backbone interact. energy: -0.135 local terms energy: -68.213608 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -3.982 tors. eta vs tors. theta energy: -17.786 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: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -180.263930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.263930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.263930 (E_RNA) where: Base-Base interactions energy: -109.830 where: short stacking energy: -53.435 Base-Backbone interact. energy: -1.456 local terms energy: -68.976986 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -16.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -179.561553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.561553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.561553 (E_RNA) where: Base-Base interactions energy: -109.130 where: short stacking energy: -47.349 Base-Backbone interact. energy: -0.315 local terms energy: -70.116250 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -17.287 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: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -127.872979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.872979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.872979 (E_RNA) where: Base-Base interactions energy: -66.543 where: short stacking energy: -35.240 Base-Backbone interact. energy: -0.083 local terms energy: -61.246351 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -128.586783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.586783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.586783 (E_RNA) where: Base-Base interactions energy: -81.978 where: short stacking energy: -47.114 Base-Backbone interact. energy: -0.103 local terms energy: -46.505491 where: bonds (distance) C4'-P energy: -8.005 bonds (distance) P-C4' energy: -11.726 flat angles C4'-P-C4' energy: -11.976 flat angles P-C4'-P energy: -6.200 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: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -83.595102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.595102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.595102 (E_RNA) where: Base-Base interactions energy: -45.171 where: short stacking energy: -28.467 Base-Backbone interact. energy: 0.384 local terms energy: -38.808013 where: bonds (distance) C4'-P energy: -10.818 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -9.346 flat angles P-C4'-P energy: -4.011 tors. eta vs tors. theta energy: -1.529 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: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -84.735305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.735305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.735305 (E_RNA) where: Base-Base interactions energy: -34.438 where: short stacking energy: -24.199 Base-Backbone interact. energy: -0.196 local terms energy: -50.101126 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: 1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -75.750857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.750857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.750857 (E_RNA) where: Base-Base interactions energy: -30.456 where: short stacking energy: -26.354 Base-Backbone interact. energy: -0.027 local terms energy: -45.268022 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -9.840 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -1.927 tors. eta vs tors. theta energy: -4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -78.766840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.766840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.766840 (E_RNA) where: Base-Base interactions energy: -30.302 where: short stacking energy: -11.454 Base-Backbone interact. energy: -0.006 local terms energy: -48.458051 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: 1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -209.707927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.707927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.707927 (E_RNA) where: Base-Base interactions energy: -131.506 where: short stacking energy: -73.027 Base-Backbone interact. energy: -0.006 local terms energy: -78.195221 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -200.968930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.968930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.968930 (E_RNA) where: Base-Base interactions energy: -123.860 where: short stacking energy: -63.712 Base-Backbone interact. energy: -0.832 local terms energy: -76.277062 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -184.903763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.903763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.903763 (E_RNA) where: Base-Base interactions energy: -116.706 where: short stacking energy: -59.323 Base-Backbone interact. energy: -0.646 local terms energy: -67.552041 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -15.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -174.037706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.037706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.037706 (E_RNA) where: Base-Base interactions energy: -113.633 where: short stacking energy: -54.810 Base-Backbone interact. energy: -0.121 local terms energy: -60.284000 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -11.761 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -14.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -132.382146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.382146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.382146 (E_RNA) where: Base-Base interactions energy: -64.591 where: short stacking energy: -49.808 Base-Backbone interact. energy: -0.099 local terms energy: -67.691770 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -14.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -88.868636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.868636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.868636 (E_RNA) where: Base-Base interactions energy: -33.309 where: short stacking energy: -32.942 Base-Backbone interact. energy: -0.071 local terms energy: -55.488685 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -6.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -88.475992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.475992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.475992 (E_RNA) where: Base-Base interactions energy: -38.343 where: short stacking energy: -19.816 Base-Backbone interact. energy: 0.576 local terms energy: -50.709198 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: 2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -103.410878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.410878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.410878 (E_RNA) where: Base-Base interactions energy: -44.021 where: short stacking energy: -26.176 Base-Backbone interact. energy: 0.424 local terms energy: -59.813092 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -6.639 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: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -80.106657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.106657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.106657 (E_RNA) where: Base-Base interactions energy: -25.375 where: short stacking energy: -25.375 Base-Backbone interact. energy: 0.114 local terms energy: -54.845294 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -1.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -69.368006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.368006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.368006 (E_RNA) where: Base-Base interactions energy: -28.993 where: short stacking energy: -25.386 Base-Backbone interact. energy: -0.316 local terms energy: -40.059229 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -8.957 flat angles P-C4'-P energy: -5.581 tors. eta vs tors. theta energy: -3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -193.025743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.025743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.025743 (E_RNA) where: Base-Base interactions energy: -123.900 where: short stacking energy: -53.845 Base-Backbone interact. energy: -0.196 local terms energy: -68.929855 where: bonds (distance) C4'-P energy: -8.796 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -193.387291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.387291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.387291 (E_RNA) where: Base-Base interactions energy: -120.026 where: short stacking energy: -64.505 Base-Backbone interact. energy: 0.938 local terms energy: -74.299241 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -21.546 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: 109 Temperature: 1.000000 Total energy: -190.466143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.466143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.466143 (E_RNA) where: Base-Base interactions energy: -120.694 where: short stacking energy: -66.032 Base-Backbone interact. energy: -0.851 local terms energy: -68.921725 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -11.082 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -143.503049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.503049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.503049 (E_RNA) where: Base-Base interactions energy: -84.659 where: short stacking energy: -43.429 Base-Backbone interact. energy: -0.093 local terms energy: -58.751660 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -7.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -179.370369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.370369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.370369 (E_RNA) where: Base-Base interactions energy: -114.472 where: short stacking energy: -57.374 Base-Backbone interact. energy: -0.198 local terms energy: -64.701031 where: bonds (distance) C4'-P energy: -5.898 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -14.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -100.499139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.499139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.499139 (E_RNA) where: Base-Base interactions energy: -43.814 where: short stacking energy: -24.878 Base-Backbone interact. energy: -0.250 local terms energy: -56.434903 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -10.314 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -9.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -95.960430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.960430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.960430 (E_RNA) where: Base-Base interactions energy: -40.423 where: short stacking energy: -35.761 Base-Backbone interact. energy: -0.113 local terms energy: -55.424952 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -2.968 tors. eta vs tors. theta energy: -10.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -89.597744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.597744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.597744 (E_RNA) where: Base-Base interactions energy: -33.984 where: short stacking energy: -33.984 Base-Backbone interact. energy: -0.052 local terms energy: -55.561696 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -8.777 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -7.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -129.880546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.880546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.880546 (E_RNA) where: Base-Base interactions energy: -72.420 where: short stacking energy: -26.560 Base-Backbone interact. energy: -0.570 local terms energy: -56.891114 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -11.486 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -5.611 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: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -84.922214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.922214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.922214 (E_RNA) where: Base-Base interactions energy: -40.637 where: short stacking energy: -34.802 Base-Backbone interact. energy: 1.382 local terms energy: -45.666931 where: bonds (distance) C4'-P energy: -8.853 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -11.368 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -3.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -203.379408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.379408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.379408 (E_RNA) where: Base-Base interactions energy: -124.775 where: short stacking energy: -62.613 Base-Backbone interact. energy: -0.146 local terms energy: -78.458886 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -18.698 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: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -183.527071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.527071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.527071 (E_RNA) where: Base-Base interactions energy: -114.582 where: short stacking energy: -44.985 Base-Backbone interact. energy: -0.183 local terms energy: -68.761804 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -12.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -202.940859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.940859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.940859 (E_RNA) where: Base-Base interactions energy: -129.607 where: short stacking energy: -69.938 Base-Backbone interact. energy: -0.130 local terms energy: -73.203250 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -134.346963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.346963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.346963 (E_RNA) where: Base-Base interactions energy: -83.169 where: short stacking energy: -39.949 Base-Backbone interact. energy: -0.174 local terms energy: -51.003532 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -12.121 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -3.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -161.274320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.274320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.274320 (E_RNA) where: Base-Base interactions energy: -92.560 where: short stacking energy: -45.765 Base-Backbone interact. energy: -0.014 local terms energy: -68.699693 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -11.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -97.215767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.215767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.215767 (E_RNA) where: Base-Base interactions energy: -39.298 where: short stacking energy: -39.298 Base-Backbone interact. energy: -0.472 local terms energy: -57.445783 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: -9.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -94.536675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.536675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.536675 (E_RNA) where: Base-Base interactions energy: -34.604 where: short stacking energy: -33.978 Base-Backbone interact. energy: -0.450 local terms energy: -59.482699 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -6.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -75.262329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.262329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.262329 (E_RNA) where: Base-Base interactions energy: -22.759 where: short stacking energy: -21.464 Base-Backbone interact. energy: 0.047 local terms energy: -52.550871 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: 1.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -117.294995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.294995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.294995 (E_RNA) where: Base-Base interactions energy: -76.275 where: short stacking energy: -26.451 Base-Backbone interact. energy: -0.075 local terms energy: -40.945697 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -8.959 flat angles C4'-P-C4' energy: -8.421 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: 0.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -78.191466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.191466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.191466 (E_RNA) where: Base-Base interactions energy: -21.902 where: short stacking energy: -21.180 Base-Backbone interact. energy: -0.030 local terms energy: -56.259710 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -3.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -208.137300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.137300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.137300 (E_RNA) where: Base-Base interactions energy: -133.877 where: short stacking energy: -69.332 Base-Backbone interact. energy: -0.252 local terms energy: -74.008243 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -9.821 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: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -195.808984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.808984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.808984 (E_RNA) where: Base-Base interactions energy: -126.715 where: short stacking energy: -46.186 Base-Backbone interact. energy: -0.474 local terms energy: -68.620438 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -10.529 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: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -184.116907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.116907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.116907 (E_RNA) where: Base-Base interactions energy: -111.040 where: short stacking energy: -54.032 Base-Backbone interact. energy: -0.099 local terms energy: -72.977648 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -17.642 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: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -162.846800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.846800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.846800 (E_RNA) where: Base-Base interactions energy: -113.091 where: short stacking energy: -48.033 Base-Backbone interact. energy: -0.079 local terms energy: -49.676731 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -11.797 flat angles C4'-P-C4' energy: -9.911 flat angles P-C4'-P energy: -4.707 tors. eta vs tors. theta energy: -12.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -125.256992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.256992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.256992 (E_RNA) where: Base-Base interactions energy: -68.805 where: short stacking energy: -38.054 Base-Backbone interact. energy: 0.633 local terms energy: -57.085015 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -8.235 flat angles C4'-P-C4' energy: -12.420 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -11.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -102.223900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.223900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.223900 (E_RNA) where: Base-Base interactions energy: -53.018 where: short stacking energy: -29.660 Base-Backbone interact. energy: -0.349 local terms energy: -48.857267 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -10.166 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -1.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -89.116390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.116390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.116390 (E_RNA) where: Base-Base interactions energy: -38.744 where: short stacking energy: -27.872 Base-Backbone interact. energy: -0.327 local terms energy: -50.045783 where: bonds (distance) C4'-P energy: -11.234 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: 0.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -87.778192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.778192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.778192 (E_RNA) where: Base-Base interactions energy: -38.907 where: short stacking energy: -28.775 Base-Backbone interact. energy: -0.083 local terms energy: -48.787523 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -0.292 tors. eta vs tors. theta energy: -6.484 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: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -116.973664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.973664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.973664 (E_RNA) where: Base-Base interactions energy: -59.574 where: short stacking energy: -24.639 Base-Backbone interact. energy: -0.214 local terms energy: -57.186047 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -1.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -94.160042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.160042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.160042 (E_RNA) where: Base-Base interactions energy: -36.692 where: short stacking energy: -36.692 Base-Backbone interact. energy: -1.551 local terms energy: -55.917313 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -4.343 flat angles P-C4'-P energy: -8.438 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: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -202.281140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.281140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.281140 (E_RNA) where: Base-Base interactions energy: -134.151 where: short stacking energy: -66.078 Base-Backbone interact. energy: -0.064 local terms energy: -68.066810 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: -18.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -197.953053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.953053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.953053 (E_RNA) where: Base-Base interactions energy: -128.739 where: short stacking energy: -66.248 Base-Backbone interact. energy: -0.004 local terms energy: -69.210324 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -190.434748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.434748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.434748 (E_RNA) where: Base-Base interactions energy: -122.677 where: short stacking energy: -53.362 Base-Backbone interact. energy: -0.092 local terms energy: -67.665890 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -11.118 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -153.263450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.263450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.263450 (E_RNA) where: Base-Base interactions energy: -90.680 where: short stacking energy: -44.080 Base-Backbone interact. energy: -0.394 local terms energy: -62.189998 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -9.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -113.671277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.671277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.671277 (E_RNA) where: Base-Base interactions energy: -55.227 where: short stacking energy: -37.699 Base-Backbone interact. energy: 0.283 local terms energy: -58.726782 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -11.876 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -6.435 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: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -106.493491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.493491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.493491 (E_RNA) where: Base-Base interactions energy: -51.862 where: short stacking energy: -33.749 Base-Backbone interact. energy: -0.139 local terms energy: -54.492967 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -100.254109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.254109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.254109 (E_RNA) where: Base-Base interactions energy: -50.129 where: short stacking energy: -49.966 Base-Backbone interact. energy: -0.088 local terms energy: -50.036381 where: bonds (distance) C4'-P energy: -11.084 bonds (distance) P-C4' energy: -10.371 flat angles C4'-P-C4' energy: -8.483 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -12.938 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: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -76.901783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.901783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.901783 (E_RNA) where: Base-Base interactions energy: -31.071 where: short stacking energy: -20.859 Base-Backbone interact. energy: 0.604 local terms energy: -46.435061 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -10.780 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: 2.754 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: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -76.511023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.511023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.511023 (E_RNA) where: Base-Base interactions energy: -25.744 where: short stacking energy: -25.744 Base-Backbone interact. energy: 0.175 local terms energy: -50.942415 where: bonds (distance) C4'-P energy: -9.068 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -12.055 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -4.220 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: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -82.517856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.517856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.517856 (E_RNA) where: Base-Base interactions energy: -42.731 where: short stacking energy: -21.405 Base-Backbone interact. energy: -0.100 local terms energy: -39.686749 where: bonds (distance) C4'-P energy: -6.307 bonds (distance) P-C4' energy: -11.328 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -4.015 tors. eta vs tors. theta energy: -2.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -197.865380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.865380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.865380 (E_RNA) where: Base-Base interactions energy: -126.130 where: short stacking energy: -64.668 Base-Backbone interact. energy: -0.080 local terms energy: -71.654962 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -188.521900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.521900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.521900 (E_RNA) where: Base-Base interactions energy: -119.862 where: short stacking energy: -63.958 Base-Backbone interact. energy: -0.129 local terms energy: -68.531004 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -17.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -184.167706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.167706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.167706 (E_RNA) where: Base-Base interactions energy: -115.097 where: short stacking energy: -62.349 Base-Backbone interact. energy: -0.057 local terms energy: -69.013992 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -4.962 tors. eta vs tors. theta energy: -19.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -174.994251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.994251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.994251 (E_RNA) where: Base-Base interactions energy: -111.033 where: short stacking energy: -52.221 Base-Backbone interact. energy: -0.178 local terms energy: -63.783596 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -7.029 tors. eta vs tors. theta energy: -12.701 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: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -100.750907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.750907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.750907 (E_RNA) where: Base-Base interactions energy: -43.305 where: short stacking energy: -39.957 Base-Backbone interact. energy: -0.133 local terms energy: -57.313054 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -4.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -88.218382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.218382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.218382 (E_RNA) where: Base-Base interactions energy: -38.001 where: short stacking energy: -29.012 Base-Backbone interact. energy: -0.139 local terms energy: -50.078098 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -5.805 tors. eta vs tors. theta energy: -3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -107.906672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.906672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.906672 (E_RNA) where: Base-Base interactions energy: -52.564 where: short stacking energy: -37.168 Base-Backbone interact. energy: -0.157 local terms energy: -55.185244 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -96.557163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.557163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.557163 (E_RNA) where: Base-Base interactions energy: -40.443 where: short stacking energy: -27.856 Base-Backbone interact. energy: -0.103 local terms energy: -56.010450 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -5.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -71.360797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.360797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.360797 (E_RNA) where: Base-Base interactions energy: -27.861 where: short stacking energy: -23.665 Base-Backbone interact. energy: -0.118 local terms energy: -43.381886 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -9.817 flat angles C4'-P-C4' energy: -8.488 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -1.930 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: 113 Temperature: 1.350000 Total energy: -73.765465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.765465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.765465 (E_RNA) where: Base-Base interactions energy: -20.085 where: short stacking energy: -15.315 Base-Backbone interact. energy: -0.198 local terms energy: -53.482861 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -8.893 flat angles P-C4'-P energy: -11.483 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: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -197.976487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.976487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.976487 (E_RNA) where: Base-Base interactions energy: -124.365 where: short stacking energy: -63.891 Base-Backbone interact. energy: -0.205 local terms energy: -73.406324 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -17.009 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: 114 Temperature: 0.950000 Total energy: -194.826598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.826598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.826598 (E_RNA) where: Base-Base interactions energy: -116.927 where: short stacking energy: -53.406 Base-Backbone interact. energy: -0.156 local terms energy: -77.743497 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -15.661 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: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -194.339000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.339000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.339000 (E_RNA) where: Base-Base interactions energy: -126.882 where: short stacking energy: -59.323 Base-Backbone interact. energy: -0.620 local terms energy: -66.837823 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -16.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -177.340858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.340858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.340858 (E_RNA) where: Base-Base interactions energy: -110.743 where: short stacking energy: -57.478 Base-Backbone interact. energy: 1.124 local terms energy: -67.721672 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -18.444 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: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -192.250110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.250110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.250110 (E_RNA) where: Base-Base interactions energy: -122.172 where: short stacking energy: -56.977 Base-Backbone interact. energy: -0.006 local terms energy: -70.072406 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -14.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -99.241691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.241691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.241691 (E_RNA) where: Base-Base interactions energy: -48.285 where: short stacking energy: -47.051 Base-Backbone interact. energy: -0.041 local terms energy: -50.916096 where: bonds (distance) C4'-P energy: -10.079 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -2.372 tors. eta vs tors. theta energy: -11.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -94.948909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.948909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.948909 (E_RNA) where: Base-Base interactions energy: -44.193 where: short stacking energy: -32.951 Base-Backbone interact. energy: -0.431 local terms energy: -50.325403 where: bonds (distance) C4'-P energy: -7.962 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -10.441 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -78.919863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.919863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.919863 (E_RNA) where: Base-Base interactions energy: -35.185 where: short stacking energy: -27.449 Base-Backbone interact. energy: -0.197 local terms energy: -43.537751 where: bonds (distance) C4'-P energy: -8.428 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: 0.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -74.891240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.891240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.891240 (E_RNA) where: Base-Base interactions energy: -27.894 where: short stacking energy: -23.272 Base-Backbone interact. energy: -0.460 local terms energy: -46.537316 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -12.893 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -4.870 tors. eta vs tors. theta energy: 0.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -88.676414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.676414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.676414 (E_RNA) where: Base-Base interactions energy: -47.227 where: short stacking energy: -30.312 Base-Backbone interact. energy: -0.253 local terms energy: -41.196360 where: bonds (distance) C4'-P energy: -9.495 bonds (distance) P-C4' energy: -8.739 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -1.946 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -201.930152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.930152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.930152 (E_RNA) where: Base-Base interactions energy: -128.062 where: short stacking energy: -62.221 Base-Backbone interact. energy: -0.001 local terms energy: -73.867335 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -16.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -202.815356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.815356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.815356 (E_RNA) where: Base-Base interactions energy: -124.069 where: short stacking energy: -62.310 Base-Backbone interact. energy: 0.217 local terms energy: -78.963459 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -20.395 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: 115 Temperature: 1.000000 Total energy: -178.714207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.714207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.714207 (E_RNA) where: Base-Base interactions energy: -109.013 where: short stacking energy: -47.797 Base-Backbone interact. energy: -0.349 local terms energy: -69.351850 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -217.404926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.404926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.404926 (E_RNA) where: Base-Base interactions energy: -140.740 where: short stacking energy: -70.559 Base-Backbone interact. energy: -0.008 local terms energy: -76.657404 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -173.075448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.075448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.075448 (E_RNA) where: Base-Base interactions energy: -105.844 where: short stacking energy: -56.530 Base-Backbone interact. energy: -0.166 local terms energy: -67.065519 where: bonds (distance) C4'-P energy: -10.156 bonds (distance) P-C4' energy: -10.504 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -10.152 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: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -99.653598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.653598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.653598 (E_RNA) where: Base-Base interactions energy: -53.602 where: short stacking energy: -36.577 Base-Backbone interact. energy: -0.119 local terms energy: -45.932215 where: bonds (distance) C4'-P energy: -8.493 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -2.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -99.631846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.631846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.631846 (E_RNA) where: Base-Base interactions energy: -47.108 where: short stacking energy: -37.747 Base-Backbone interact. energy: -0.154 local terms energy: -52.370028 where: bonds (distance) C4'-P energy: -6.380 bonds (distance) P-C4' energy: -11.892 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -7.624 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: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -82.174159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.174159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.174159 (E_RNA) where: Base-Base interactions energy: -26.352 where: short stacking energy: -19.099 Base-Backbone interact. energy: -0.259 local terms energy: -55.563027 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: 3.460 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: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -88.434277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.434277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.434277 (E_RNA) where: Base-Base interactions energy: -31.922 where: short stacking energy: -31.922 Base-Backbone interact. energy: -0.029 local terms energy: -56.482999 where: bonds (distance) C4'-P energy: -10.694 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -74.228937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.228937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.228937 (E_RNA) where: Base-Base interactions energy: -26.993 where: short stacking energy: -26.528 Base-Backbone interact. energy: -0.124 local terms energy: -47.111613 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -4.190 tors. eta vs tors. theta energy: -0.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -202.246922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.246922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.246922 (E_RNA) where: Base-Base interactions energy: -121.665 where: short stacking energy: -57.729 Base-Backbone interact. energy: -0.810 local terms energy: -79.771909 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -197.478541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.478541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.478541 (E_RNA) where: Base-Base interactions energy: -119.958 where: short stacking energy: -62.283 Base-Backbone interact. energy: -0.003 local terms energy: -77.517650 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -16.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -230.244255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.244255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.244255 (E_RNA) where: Base-Base interactions energy: -147.976 where: short stacking energy: -72.289 Base-Backbone interact. energy: 0.287 local terms energy: -82.554806 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -21.505 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: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -189.946904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.946904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.946904 (E_RNA) where: Base-Base interactions energy: -117.875 where: short stacking energy: -53.265 Base-Backbone interact. energy: -0.047 local terms energy: -72.025183 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -188.989915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.989915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.989915 (E_RNA) where: Base-Base interactions energy: -117.594 where: short stacking energy: -57.258 Base-Backbone interact. energy: -0.005 local terms energy: -71.390931 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -15.296 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: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -130.128382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.128382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.128382 (E_RNA) where: Base-Base interactions energy: -77.830 where: short stacking energy: -48.687 Base-Backbone interact. energy: -1.721 local terms energy: -50.577452 where: bonds (distance) C4'-P energy: -9.873 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -87.494187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.494187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.494187 (E_RNA) where: Base-Base interactions energy: -29.055 where: short stacking energy: -26.571 Base-Backbone interact. energy: 1.048 local terms energy: -59.486684 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -11.693 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -6.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -87.607086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.607086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.607086 (E_RNA) where: Base-Base interactions energy: -24.388 where: short stacking energy: -22.787 Base-Backbone interact. energy: -0.235 local terms energy: -62.984819 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -3.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -85.969112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.969112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.969112 (E_RNA) where: Base-Base interactions energy: -33.798 where: short stacking energy: -29.657 Base-Backbone interact. energy: -0.083 local terms energy: -52.088435 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -4.779 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: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -76.313125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.313125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.313125 (E_RNA) where: Base-Base interactions energy: -36.954 where: short stacking energy: -16.829 Base-Backbone interact. energy: 0.099 local terms energy: -39.458222 where: bonds (distance) C4'-P energy: -6.283 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -7.382 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -201.584540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.584540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.584540 (E_RNA) where: Base-Base interactions energy: -133.335 where: short stacking energy: -68.503 Base-Backbone interact. energy: -0.005 local terms energy: -68.244341 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -10.595 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -224.479047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.479047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.479047 (E_RNA) where: Base-Base interactions energy: -145.062 where: short stacking energy: -71.293 Base-Backbone interact. energy: -0.005 local terms energy: -79.411713 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -20.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -193.761646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.761646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.761646 (E_RNA) where: Base-Base interactions energy: -118.646 where: short stacking energy: -61.309 Base-Backbone interact. energy: -0.141 local terms energy: -74.974448 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -16.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -179.159109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.159109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.159109 (E_RNA) where: Base-Base interactions energy: -110.955 where: short stacking energy: -48.634 Base-Backbone interact. energy: -0.452 local terms energy: -67.751977 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -12.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -149.128021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.128021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.128021 (E_RNA) where: Base-Base interactions energy: -88.380 where: short stacking energy: -38.776 Base-Backbone interact. energy: -0.165 local terms energy: -60.583159 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -6.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -129.667349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.667349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.667349 (E_RNA) where: Base-Base interactions energy: -64.481 where: short stacking energy: -34.420 Base-Backbone interact. energy: -0.136 local terms energy: -65.050373 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -10.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -87.775624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.775624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.775624 (E_RNA) where: Base-Base interactions energy: -36.638 where: short stacking energy: -26.736 Base-Backbone interact. energy: -0.181 local terms energy: -50.956083 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -10.141 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -80.851505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.851505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.851505 (E_RNA) where: Base-Base interactions energy: -21.046 where: short stacking energy: -20.403 Base-Backbone interact. energy: -0.091 local terms energy: -59.714612 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -0.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -85.140447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.140447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.140447 (E_RNA) where: Base-Base interactions energy: -38.220 where: short stacking energy: -27.371 Base-Backbone interact. energy: -0.067 local terms energy: -46.853760 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -2.879 tors. eta vs tors. theta energy: -2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -78.891868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.891868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.891868 (E_RNA) where: Base-Base interactions energy: -32.937 where: short stacking energy: -33.179 Base-Backbone interact. energy: -0.192 local terms energy: -45.762771 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -8.846 flat angles P-C4'-P energy: -3.856 tors. eta vs tors. theta energy: -6.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -227.546923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.546923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.546923 (E_RNA) where: Base-Base interactions energy: -148.282 where: short stacking energy: -73.690 Base-Backbone interact. energy: -0.013 local terms energy: -79.251872 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -22.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -195.068153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.068153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.068153 (E_RNA) where: Base-Base interactions energy: -124.910 where: short stacking energy: -61.242 Base-Backbone interact. energy: -0.038 local terms energy: -70.120935 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -16.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -193.247051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.247051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.247051 (E_RNA) where: Base-Base interactions energy: -121.666 where: short stacking energy: -69.551 Base-Backbone interact. energy: -0.096 local terms energy: -71.485304 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -13.273 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -170.432582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.432582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.432582 (E_RNA) where: Base-Base interactions energy: -102.015 where: short stacking energy: -50.684 Base-Backbone interact. energy: -0.274 local terms energy: -68.143789 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -12.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -135.316959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.316959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.316959 (E_RNA) where: Base-Base interactions energy: -74.982 where: short stacking energy: -39.919 Base-Backbone interact. energy: -0.096 local terms energy: -60.239337 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -4.001 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: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -90.009338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.009338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.009338 (E_RNA) where: Base-Base interactions energy: -41.841 where: short stacking energy: -24.235 Base-Backbone interact. energy: -0.390 local terms energy: -47.778427 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -5.169 tors. eta vs tors. theta energy: -1.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -81.599079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.599079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.599079 (E_RNA) where: Base-Base interactions energy: -30.212 where: short stacking energy: -30.212 Base-Backbone interact. energy: 0.956 local terms energy: -52.342893 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -0.565 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: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -79.550627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.550627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.550627 (E_RNA) where: Base-Base interactions energy: -31.643 where: short stacking energy: -30.785 Base-Backbone interact. energy: -0.119 local terms energy: -47.788724 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -10.476 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -3.963 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: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -77.312204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.312204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.312204 (E_RNA) where: Base-Base interactions energy: -27.062 where: short stacking energy: -21.504 Base-Backbone interact. energy: -1.585 local terms energy: -48.665211 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -11.179 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -76.417848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.417848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.417848 (E_RNA) where: Base-Base interactions energy: -24.761 where: short stacking energy: -18.457 Base-Backbone interact. energy: -0.104 local terms energy: -51.553128 where: bonds (distance) C4'-P energy: -6.668 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -8.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -227.318191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.318191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.318191 (E_RNA) where: Base-Base interactions energy: -150.955 where: short stacking energy: -73.603 Base-Backbone interact. energy: -0.003 local terms energy: -76.360769 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -193.320308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.320308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.320308 (E_RNA) where: Base-Base interactions energy: -124.998 where: short stacking energy: -62.398 Base-Backbone interact. energy: -0.095 local terms energy: -68.226731 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -13.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -189.349274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.349274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.349274 (E_RNA) where: Base-Base interactions energy: -113.940 where: short stacking energy: -57.164 Base-Backbone interact. energy: 0.339 local terms energy: -75.748094 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -16.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -197.226534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.226534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.226534 (E_RNA) where: Base-Base interactions energy: -124.840 where: short stacking energy: -62.533 Base-Backbone interact. energy: -0.443 local terms energy: -71.943184 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -140.097309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.097309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.097309 (E_RNA) where: Base-Base interactions energy: -81.152 where: short stacking energy: -45.713 Base-Backbone interact. energy: -0.019 local terms energy: -58.925909 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -12.212 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -8.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -134.306756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.306756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.306756 (E_RNA) where: Base-Base interactions energy: -72.497 where: short stacking energy: -48.242 Base-Backbone interact. energy: -0.036 local terms energy: -61.773257 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -9.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -85.105596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.105596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.105596 (E_RNA) where: Base-Base interactions energy: -28.725 where: short stacking energy: -27.595 Base-Backbone interact. energy: -0.093 local terms energy: -56.287434 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -9.810 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -7.666 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: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -76.963706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.963706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.963706 (E_RNA) where: Base-Base interactions energy: -27.053 where: short stacking energy: -27.153 Base-Backbone interact. energy: -0.079 local terms energy: -49.832067 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -10.494 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -3.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -81.657839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.657839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.657839 (E_RNA) where: Base-Base interactions energy: -35.580 where: short stacking energy: -26.751 Base-Backbone interact. energy: -0.307 local terms energy: -45.770702 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -7.835 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -2.032 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: 119 Temperature: 1.350000 Total energy: -72.593382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.593382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.593382 (E_RNA) where: Base-Base interactions energy: -27.182 where: short stacking energy: -27.182 Base-Backbone interact. energy: -0.249 local terms energy: -45.162370 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -12.639 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: 1.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -220.569696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.569696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.569696 (E_RNA) where: Base-Base interactions energy: -147.636 where: short stacking energy: -72.365 Base-Backbone interact. energy: -0.104 local terms energy: -72.829940 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -11.945 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -197.001512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.001512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.001512 (E_RNA) where: Base-Base interactions energy: -120.611 where: short stacking energy: -59.073 Base-Backbone interact. energy: -0.642 local terms energy: -75.749118 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -21.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -190.819185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.819185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.819185 (E_RNA) where: Base-Base interactions energy: -125.847 where: short stacking energy: -54.283 Base-Backbone interact. energy: -1.141 local terms energy: -63.831945 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -13.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -173.579548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.579548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.579548 (E_RNA) where: Base-Base interactions energy: -101.259 where: short stacking energy: -45.648 Base-Backbone interact. energy: 0.096 local terms energy: -72.417260 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -12.467 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -15.525 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: 120 Temperature: 1.100000 Total energy: -130.705617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.705617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.705617 (E_RNA) where: Base-Base interactions energy: -78.001 where: short stacking energy: -45.532 Base-Backbone interact. energy: -0.437 local terms energy: -52.267563 where: bonds (distance) C4'-P energy: -11.955 bonds (distance) P-C4' energy: -4.787 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -11.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -139.038957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.038957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.038957 (E_RNA) where: Base-Base interactions energy: -82.702 where: short stacking energy: -36.513 Base-Backbone interact. energy: 0.127 local terms energy: -56.464705 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -5.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -102.661991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.661991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.661991 (E_RNA) where: Base-Base interactions energy: -51.369 where: short stacking energy: -41.526 Base-Backbone interact. energy: -0.055 local terms energy: -51.237895 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -8.178 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: -10.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -84.107597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.107597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.107597 (E_RNA) where: Base-Base interactions energy: -35.990 where: short stacking energy: -35.990 Base-Backbone interact. energy: -0.091 local terms energy: -48.026284 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -10.601 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -85.555875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.555875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.555875 (E_RNA) where: Base-Base interactions energy: -32.747 where: short stacking energy: -32.747 Base-Backbone interact. energy: -0.133 local terms energy: -52.675875 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -10.115 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -2.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -82.573344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.573344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.573344 (E_RNA) where: Base-Base interactions energy: -26.209 where: short stacking energy: -26.209 Base-Backbone interact. energy: -0.103 local terms energy: -56.261507 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -4.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -227.302176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.302176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.302176 (E_RNA) where: Base-Base interactions energy: -151.113 where: short stacking energy: -73.630 Base-Backbone interact. energy: -0.002 local terms energy: -76.186801 where: bonds (distance) C4'-P energy: -11.976 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -192.378306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.378306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.378306 (E_RNA) where: Base-Base interactions energy: -122.920 where: short stacking energy: -54.101 Base-Backbone interact. energy: -0.927 local terms energy: -68.531764 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -190.861919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.861919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.861919 (E_RNA) where: Base-Base interactions energy: -117.861 where: short stacking energy: -62.275 Base-Backbone interact. energy: -0.009 local terms energy: -72.991938 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -11.769 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -20.172 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: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -168.326937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.326937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.326937 (E_RNA) where: Base-Base interactions energy: -105.053 where: short stacking energy: -49.193 Base-Backbone interact. energy: -0.569 local terms energy: -62.705120 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -10.938 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: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -131.050689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.050689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.050689 (E_RNA) where: Base-Base interactions energy: -71.555 where: short stacking energy: -30.840 Base-Backbone interact. energy: -0.231 local terms energy: -59.264058 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -141.124595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.124595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.124595 (E_RNA) where: Base-Base interactions energy: -88.028 where: short stacking energy: -36.935 Base-Backbone interact. energy: -0.167 local terms energy: -52.929117 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -7.660 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -9.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -90.433192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.433192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.433192 (E_RNA) where: Base-Base interactions energy: -38.429 where: short stacking energy: -25.966 Base-Backbone interact. energy: -2.181 local terms energy: -49.823088 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -12.204 flat angles P-C4'-P energy: -4.955 tors. eta vs tors. theta energy: -2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -77.733085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.733085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.733085 (E_RNA) where: Base-Base interactions energy: -28.727 where: short stacking energy: -28.160 Base-Backbone interact. energy: -0.162 local terms energy: -48.843729 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -9.820 flat angles C4'-P-C4' energy: -10.038 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -5.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -80.210892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.210892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.210892 (E_RNA) where: Base-Base interactions energy: -26.269 where: short stacking energy: -26.269 Base-Backbone interact. energy: -0.711 local terms energy: -53.230546 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -2.788 tors. eta vs tors. theta energy: -8.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -88.389757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.389757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.389757 (E_RNA) where: Base-Base interactions energy: -34.300 where: short stacking energy: -34.300 Base-Backbone interact. energy: -0.008 local terms energy: -54.081786 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -11.213 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -223.414282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.414282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.414282 (E_RNA) where: Base-Base interactions energy: -142.774 where: short stacking energy: -69.944 Base-Backbone interact. energy: -0.004 local terms energy: -80.635976 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -21.090 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: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -189.844026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.844026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.844026 (E_RNA) where: Base-Base interactions energy: -114.800 where: short stacking energy: -52.739 Base-Backbone interact. energy: -0.100 local terms energy: -74.944271 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -5.843 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -181.410133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.410133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.410133 (E_RNA) where: Base-Base interactions energy: -111.561 where: short stacking energy: -52.660 Base-Backbone interact. energy: -0.211 local terms energy: -69.638347 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -11.457 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -17.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -174.980807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.980807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.980807 (E_RNA) where: Base-Base interactions energy: -99.336 where: short stacking energy: -50.355 Base-Backbone interact. energy: -0.214 local terms energy: -75.431339 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -20.687 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: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -143.602577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.602577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.602577 (E_RNA) where: Base-Base interactions energy: -92.431 where: short stacking energy: -45.582 Base-Backbone interact. energy: -0.255 local terms energy: -50.916382 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -4.799 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -9.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -125.526991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.526991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.526991 (E_RNA) where: Base-Base interactions energy: -74.222 where: short stacking energy: -26.528 Base-Backbone interact. energy: -0.239 local terms energy: -51.066139 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -2.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -82.311168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.311168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.311168 (E_RNA) where: Base-Base interactions energy: -27.375 where: short stacking energy: -26.221 Base-Backbone interact. energy: -0.091 local terms energy: -54.845127 where: bonds (distance) C4'-P energy: -10.482 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -6.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -82.962091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.962091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.962091 (E_RNA) where: Base-Base interactions energy: -34.467 where: short stacking energy: -15.695 Base-Backbone interact. energy: -0.259 local terms energy: -48.236215 where: bonds (distance) C4'-P energy: -10.422 bonds (distance) P-C4' energy: -9.994 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -79.240676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.240676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.240676 (E_RNA) where: Base-Base interactions energy: -29.755 where: short stacking energy: -27.334 Base-Backbone interact. energy: 0.272 local terms energy: -49.757248 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -10.168 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -1.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -70.990553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.990553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.990553 (E_RNA) where: Base-Base interactions energy: -20.532 where: short stacking energy: -18.775 Base-Backbone interact. energy: -0.328 local terms energy: -50.131016 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -9.521 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -3.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -229.103293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.103293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.103293 (E_RNA) where: Base-Base interactions energy: -143.827 where: short stacking energy: -68.996 Base-Backbone interact. energy: -0.397 local terms energy: -84.879397 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -190.499226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.499226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.499226 (E_RNA) where: Base-Base interactions energy: -119.643 where: short stacking energy: -56.670 Base-Backbone interact. energy: -0.269 local terms energy: -70.587131 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -12.074 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -15.141 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: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -188.629699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.629699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.629699 (E_RNA) where: Base-Base interactions energy: -117.301 where: short stacking energy: -61.789 Base-Backbone interact. energy: -0.074 local terms energy: -71.254384 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -14.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -167.445533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.445533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.445533 (E_RNA) where: Base-Base interactions energy: -103.907 where: short stacking energy: -49.824 Base-Backbone interact. energy: -0.210 local terms energy: -63.328417 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -9.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -124.656064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.656064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.656064 (E_RNA) where: Base-Base interactions energy: -66.240 where: short stacking energy: -32.032 Base-Backbone interact. energy: -0.110 local terms energy: -58.305902 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -11.056 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -7.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -95.736501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.736501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.736501 (E_RNA) where: Base-Base interactions energy: -45.839 where: short stacking energy: -37.297 Base-Backbone interact. energy: 2.209 local terms energy: -52.105914 where: bonds (distance) C4'-P energy: -10.506 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -3.321 tors. eta vs tors. theta energy: -9.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -90.635942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.635942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.635942 (E_RNA) where: Base-Base interactions energy: -40.133 where: short stacking energy: -32.961 Base-Backbone interact. energy: 0.646 local terms energy: -51.149036 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -10.532 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -3.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -84.906010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.906010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.906010 (E_RNA) where: Base-Base interactions energy: -31.091 where: short stacking energy: -31.091 Base-Backbone interact. energy: -0.107 local terms energy: -53.707725 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -9.436 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -8.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -85.194320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.194320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.194320 (E_RNA) where: Base-Base interactions energy: -35.092 where: short stacking energy: -31.666 Base-Backbone interact. energy: -0.016 local terms energy: -50.086049 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -4.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -72.030073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.030073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.030073 (E_RNA) where: Base-Base interactions energy: -31.159 where: short stacking energy: -19.123 Base-Backbone interact. energy: 0.145 local terms energy: -41.015509 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -11.603 flat angles C4'-P-C4' energy: -9.885 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: 1.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -229.987423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.987423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.987423 (E_RNA) where: Base-Base interactions energy: -148.841 where: short stacking energy: -73.167 Base-Backbone interact. energy: -0.156 local terms energy: -80.990700 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -185.081535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.081535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.081535 (E_RNA) where: Base-Base interactions energy: -108.480 where: short stacking energy: -59.051 Base-Backbone interact. energy: -0.007 local terms energy: -76.594785 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -16.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -176.983841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.983841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.983841 (E_RNA) where: Base-Base interactions energy: -108.545 where: short stacking energy: -53.749 Base-Backbone interact. energy: -0.576 local terms energy: -67.863094 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -12.393 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -13.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -189.626027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.626027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.626027 (E_RNA) where: Base-Base interactions energy: -116.611 where: short stacking energy: -54.902 Base-Backbone interact. energy: -0.022 local terms energy: -72.993308 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -14.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -144.618059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.618059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.618059 (E_RNA) where: Base-Base interactions energy: -84.415 where: short stacking energy: -40.693 Base-Backbone interact. energy: -0.120 local terms energy: -60.083586 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -10.156 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -10.103 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: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -97.426928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.426928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.426928 (E_RNA) where: Base-Base interactions energy: -49.808 where: short stacking energy: -33.820 Base-Backbone interact. energy: -0.208 local terms energy: -47.410437 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -11.757 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -5.220 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: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -87.085087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.085087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.085087 (E_RNA) where: Base-Base interactions energy: -40.767 where: short stacking energy: -23.661 Base-Backbone interact. energy: -0.262 local terms energy: -46.056829 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -11.086 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -10.535 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: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -82.573121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.573121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.573121 (E_RNA) where: Base-Base interactions energy: -41.445 where: short stacking energy: -27.121 Base-Backbone interact. energy: -0.038 local terms energy: -41.090612 where: bonds (distance) C4'-P energy: -9.780 bonds (distance) P-C4' energy: -10.330 flat angles C4'-P-C4' energy: -10.596 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -2.339 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: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -81.676621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.676621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.676621 (E_RNA) where: Base-Base interactions energy: -31.742 where: short stacking energy: -23.897 Base-Backbone interact. energy: -0.033 local terms energy: -49.902241 where: bonds (distance) C4'-P energy: -9.208 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -79.849256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.849256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.849256 (E_RNA) where: Base-Base interactions energy: -33.522 where: short stacking energy: -33.910 Base-Backbone interact. energy: -0.231 local terms energy: -46.096446 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -1.514 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: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -226.772943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.772943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.772943 (E_RNA) where: Base-Base interactions energy: -147.338 where: short stacking energy: -69.445 Base-Backbone interact. energy: -0.851 local terms energy: -78.584084 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -22.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -183.747556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.747556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.747556 (E_RNA) where: Base-Base interactions energy: -111.204 where: short stacking energy: -57.156 Base-Backbone interact. energy: -0.007 local terms energy: -72.535965 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -15.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -191.748961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.748961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.748961 (E_RNA) where: Base-Base interactions energy: -118.253 where: short stacking energy: -62.807 Base-Backbone interact. energy: -0.093 local terms energy: -73.402228 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -18.450 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: 125 Temperature: 1.050000 Total energy: -177.104652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.104652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.104652 (E_RNA) where: Base-Base interactions energy: -105.897 where: short stacking energy: -46.713 Base-Backbone interact. energy: -0.224 local terms energy: -70.984372 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -15.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -137.524624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.524624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.524624 (E_RNA) where: Base-Base interactions energy: -81.450 where: short stacking energy: -30.805 Base-Backbone interact. energy: -0.294 local terms energy: -55.780359 where: bonds (distance) C4'-P energy: -8.407 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -7.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -94.517423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.517423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.517423 (E_RNA) where: Base-Base interactions energy: -37.732 where: short stacking energy: -34.970 Base-Backbone interact. energy: -0.451 local terms energy: -56.334403 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -80.360784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.360784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.360784 (E_RNA) where: Base-Base interactions energy: -34.008 where: short stacking energy: -27.206 Base-Backbone interact. energy: -0.303 local terms energy: -46.049950 where: bonds (distance) C4'-P energy: -11.310 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -1.493 tors. eta vs tors. theta energy: -5.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -83.694466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.694466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.694466 (E_RNA) where: Base-Base interactions energy: -39.150 where: short stacking energy: -25.339 Base-Backbone interact. energy: -0.657 local terms energy: -43.886970 where: bonds (distance) C4'-P energy: -9.545 bonds (distance) P-C4' energy: -10.306 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -6.076 tors. eta vs tors. theta energy: -1.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -84.305115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.305115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.305115 (E_RNA) where: Base-Base interactions energy: -40.889 where: short stacking energy: -26.647 Base-Backbone interact. energy: -0.106 local terms energy: -43.309776 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -7.099 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: -5.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -70.025670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.025670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.025670 (E_RNA) where: Base-Base interactions energy: -25.081 where: short stacking energy: -25.081 Base-Backbone interact. energy: -0.278 local terms energy: -44.666634 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -11.628 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -0.248 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: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -231.208487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.208487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.208487 (E_RNA) where: Base-Base interactions energy: -154.102 where: short stacking energy: -80.111 Base-Backbone interact. energy: -0.315 local terms energy: -76.791462 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -20.004 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: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -189.506012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.506012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.506012 (E_RNA) where: Base-Base interactions energy: -116.940 where: short stacking energy: -64.096 Base-Backbone interact. energy: 0.327 local terms energy: -72.892525 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -16.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -192.751973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.751973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.751973 (E_RNA) where: Base-Base interactions energy: -119.484 where: short stacking energy: -60.706 Base-Backbone interact. energy: -0.720 local terms energy: -72.548239 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -12.200 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -18.645 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: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -161.352603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.352603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.352603 (E_RNA) where: Base-Base interactions energy: -90.732 where: short stacking energy: -41.900 Base-Backbone interact. energy: -0.110 local terms energy: -70.511070 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -10.472 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -14.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -102.719261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.719261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.719261 (E_RNA) where: Base-Base interactions energy: -44.579 where: short stacking energy: -38.611 Base-Backbone interact. energy: -0.157 local terms energy: -57.983029 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -7.060 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: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -100.160393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.160393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.160393 (E_RNA) where: Base-Base interactions energy: -40.126 where: short stacking energy: -40.126 Base-Backbone interact. energy: -0.020 local terms energy: -60.013932 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -8.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -100.459718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.459718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.459718 (E_RNA) where: Base-Base interactions energy: -40.960 where: short stacking energy: -40.960 Base-Backbone interact. energy: -0.056 local terms energy: -59.443840 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -11.702 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -10.308 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: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -110.290620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.290620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.290620 (E_RNA) where: Base-Base interactions energy: -54.768 where: short stacking energy: -27.696 Base-Backbone interact. energy: 1.008 local terms energy: -56.530549 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: -6.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -75.681007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.681007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.681007 (E_RNA) where: Base-Base interactions energy: -27.867 where: short stacking energy: -24.800 Base-Backbone interact. energy: -0.126 local terms energy: -47.687796 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -7.108 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -2.101 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: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -87.141322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.141322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.141322 (E_RNA) where: Base-Base interactions energy: -30.684 where: short stacking energy: -28.592 Base-Backbone interact. energy: 0.092 local terms energy: -56.549192 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -5.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -222.500873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.500873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.500873 (E_RNA) where: Base-Base interactions energy: -146.335 where: short stacking energy: -71.652 Base-Backbone interact. energy: -0.003 local terms energy: -76.163688 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -21.657 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: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -194.406199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.406199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.406199 (E_RNA) where: Base-Base interactions energy: -119.923 where: short stacking energy: -62.963 Base-Backbone interact. energy: -0.042 local terms energy: -74.441579 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -176.163541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.163541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.163541 (E_RNA) where: Base-Base interactions energy: -104.131 where: short stacking energy: -54.294 Base-Backbone interact. energy: -0.005 local terms energy: -72.027008 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -13.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -159.267117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.267117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.267117 (E_RNA) where: Base-Base interactions energy: -97.484 where: short stacking energy: -49.988 Base-Backbone interact. energy: -0.079 local terms energy: -61.703452 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -10.529 flat angles C4'-P-C4' energy: -11.506 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -12.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -110.979749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.979749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.979749 (E_RNA) where: Base-Base interactions energy: -45.185 where: short stacking energy: -45.185 Base-Backbone interact. energy: -0.003 local terms energy: -65.792097 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -11.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -97.177823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.177823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.177823 (E_RNA) where: Base-Base interactions energy: -39.188 where: short stacking energy: -38.710 Base-Backbone interact. energy: -0.154 local terms energy: -57.835733 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -9.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -87.642926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.642926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.642926 (E_RNA) where: Base-Base interactions energy: -35.032 where: short stacking energy: -35.032 Base-Backbone interact. energy: -0.036 local terms energy: -52.574509 where: bonds (distance) C4'-P energy: -8.867 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -81.924345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.924345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.924345 (E_RNA) where: Base-Base interactions energy: -38.419 where: short stacking energy: -30.206 Base-Backbone interact. energy: -0.153 local terms energy: -43.352038 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -8.403 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -1.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -84.290830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.290830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.290830 (E_RNA) where: Base-Base interactions energy: -37.868 where: short stacking energy: -32.523 Base-Backbone interact. energy: 0.235 local terms energy: -46.657813 where: bonds (distance) C4'-P energy: -6.663 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -9.776 flat angles P-C4'-P energy: -4.945 tors. eta vs tors. theta energy: -7.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -83.703340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.703340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.703340 (E_RNA) where: Base-Base interactions energy: -28.260 where: short stacking energy: -28.260 Base-Backbone interact. energy: -0.021 local terms energy: -55.422132 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -10.756 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -5.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -206.880688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.880688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.880688 (E_RNA) where: Base-Base interactions energy: -130.811 where: short stacking energy: -72.035 Base-Backbone interact. energy: -0.000 local terms energy: -76.069478 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -18.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -218.278498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.278498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.278498 (E_RNA) where: Base-Base interactions energy: -146.987 where: short stacking energy: -65.526 Base-Backbone interact. energy: 0.904 local terms energy: -72.195405 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -14.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -154.603831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.603831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.603831 (E_RNA) where: Base-Base interactions energy: -93.452 where: short stacking energy: -50.164 Base-Backbone interact. energy: -0.041 local terms energy: -61.110533 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -8.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -177.309318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.309318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.309318 (E_RNA) where: Base-Base interactions energy: -108.185 where: short stacking energy: -47.971 Base-Backbone interact. energy: -0.397 local terms energy: -68.727156 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -13.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -88.019020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.019020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.019020 (E_RNA) where: Base-Base interactions energy: -25.285 where: short stacking energy: -25.285 Base-Backbone interact. energy: -0.525 local terms energy: -62.208661 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -5.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -117.391053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.391053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.391053 (E_RNA) where: Base-Base interactions energy: -68.693 where: short stacking energy: -40.431 Base-Backbone interact. energy: -0.408 local terms energy: -48.289232 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -11.811 flat angles C4'-P-C4' energy: -8.554 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: -8.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -98.156293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.156293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.156293 (E_RNA) where: Base-Base interactions energy: -42.722 where: short stacking energy: -34.155 Base-Backbone interact. energy: -0.506 local terms energy: -54.927974 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -3.728 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: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -77.911201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.911201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.911201 (E_RNA) where: Base-Base interactions energy: -30.045 where: short stacking energy: -26.553 Base-Backbone interact. energy: -0.185 local terms energy: -47.681105 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -0.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -81.099415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.099415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.099415 (E_RNA) where: Base-Base interactions energy: -25.571 where: short stacking energy: -20.926 Base-Backbone interact. energy: -0.154 local terms energy: -55.373805 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -5.107 tors. eta vs tors. theta energy: -3.851 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: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -75.351585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.351585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.351585 (E_RNA) where: Base-Base interactions energy: -29.961 where: short stacking energy: -28.859 Base-Backbone interact. energy: 0.142 local terms energy: -45.533240 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -11.398 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -1.626 tors. eta vs tors. theta energy: -4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -206.302023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.302023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.302023 (E_RNA) where: Base-Base interactions energy: -130.146 where: short stacking energy: -57.348 Base-Backbone interact. energy: -0.181 local terms energy: -75.974390 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -17.428 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: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -228.516647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.516647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.516647 (E_RNA) where: Base-Base interactions energy: -151.129 where: short stacking energy: -73.925 Base-Backbone interact. energy: -0.002 local terms energy: -77.385439 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -20.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -172.386168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.386168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.386168 (E_RNA) where: Base-Base interactions energy: -112.901 where: short stacking energy: -39.652 Base-Backbone interact. energy: -0.321 local terms energy: -59.163468 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -6.917 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: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -186.019941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.019941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.019941 (E_RNA) where: Base-Base interactions energy: -116.088 where: short stacking energy: -58.049 Base-Backbone interact. energy: -0.601 local terms energy: -69.330708 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -17.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -112.554657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.554657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.554657 (E_RNA) where: Base-Base interactions energy: -44.819 where: short stacking energy: -44.819 Base-Backbone interact. energy: -0.022 local terms energy: -67.713679 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -15.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -107.417682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.417682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.417682 (E_RNA) where: Base-Base interactions energy: -61.147 where: short stacking energy: -31.829 Base-Backbone interact. energy: -0.505 local terms energy: -45.764793 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -8.702 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -4.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -92.202633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.202633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.202633 (E_RNA) where: Base-Base interactions energy: -39.474 where: short stacking energy: -36.751 Base-Backbone interact. energy: -0.178 local terms energy: -52.551152 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -9.705 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -3.797 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: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -74.188692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.188692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.188692 (E_RNA) where: Base-Base interactions energy: -31.788 where: short stacking energy: -28.699 Base-Backbone interact. energy: -0.239 local terms energy: -42.161974 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -1.297 tors. eta vs tors. theta energy: 1.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -75.647036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.647036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.647036 (E_RNA) where: Base-Base interactions energy: -25.710 where: short stacking energy: -25.710 Base-Backbone interact. energy: -0.060 local terms energy: -49.877069 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -10.314 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -2.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -89.326141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.326141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.326141 (E_RNA) where: Base-Base interactions energy: -48.619 where: short stacking energy: -25.622 Base-Backbone interact. energy: -0.552 local terms energy: -40.155440 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -8.114 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: 3.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -227.257683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.257683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.257683 (E_RNA) where: Base-Base interactions energy: -150.501 where: short stacking energy: -66.197 Base-Backbone interact. energy: -1.476 local terms energy: -75.280700 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -189.847262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.847262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.847262 (E_RNA) where: Base-Base interactions energy: -124.973 where: short stacking energy: -61.397 Base-Backbone interact. energy: -0.638 local terms energy: -64.236565 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -11.022 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -15.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -173.797850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.797850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.797850 (E_RNA) where: Base-Base interactions energy: -108.421 where: short stacking energy: -51.357 Base-Backbone interact. energy: -0.021 local terms energy: -65.355585 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -11.858 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -13.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -174.073615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.073615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.073615 (E_RNA) where: Base-Base interactions energy: -110.876 where: short stacking energy: -52.322 Base-Backbone interact. energy: -0.059 local terms energy: -63.138101 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -11.844 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -108.439548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.439548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.439548 (E_RNA) where: Base-Base interactions energy: -52.357 where: short stacking energy: -34.415 Base-Backbone interact. energy: 0.269 local terms energy: -56.351828 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -109.869012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.869012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.869012 (E_RNA) where: Base-Base interactions energy: -56.445 where: short stacking energy: -34.102 Base-Backbone interact. energy: -0.116 local terms energy: -53.307472 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -11.369 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -4.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -99.797498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.797498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.797498 (E_RNA) where: Base-Base interactions energy: -44.458 where: short stacking energy: -32.801 Base-Backbone interact. energy: -0.287 local terms energy: -55.053040 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -82.457804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.457804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.457804 (E_RNA) where: Base-Base interactions energy: -28.463 where: short stacking energy: -28.310 Base-Backbone interact. energy: -0.020 local terms energy: -53.975172 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -78.154331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.154331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.154331 (E_RNA) where: Base-Base interactions energy: -38.289 where: short stacking energy: -15.356 Base-Backbone interact. energy: 0.718 local terms energy: -40.582770 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -7.274 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: 1.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -82.932701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.932701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.932701 (E_RNA) where: Base-Base interactions energy: -38.145 where: short stacking energy: -17.596 Base-Backbone interact. energy: -0.203 local terms energy: -44.584453 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: 4.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -227.385269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.385269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.385269 (E_RNA) where: Base-Base interactions energy: -150.431 where: short stacking energy: -72.248 Base-Backbone interact. energy: -0.005 local terms energy: -76.949392 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -17.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -186.381355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.381355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.381355 (E_RNA) where: Base-Base interactions energy: -120.441 where: short stacking energy: -58.564 Base-Backbone interact. energy: 0.081 local terms energy: -66.021353 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -13.996 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: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -189.871463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.871463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.871463 (E_RNA) where: Base-Base interactions energy: -114.176 where: short stacking energy: -64.556 Base-Backbone interact. energy: -0.010 local terms energy: -75.686295 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -167.023174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.023174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.023174 (E_RNA) where: Base-Base interactions energy: -105.288 where: short stacking energy: -47.491 Base-Backbone interact. energy: -0.184 local terms energy: -61.551238 where: bonds (distance) C4'-P energy: -10.766 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -122.909501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.909501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.909501 (E_RNA) where: Base-Base interactions energy: -57.538 where: short stacking energy: -31.333 Base-Backbone interact. energy: -0.595 local terms energy: -64.775841 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -8.848 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: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -90.917190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.917190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.917190 (E_RNA) where: Base-Base interactions energy: -34.254 where: short stacking energy: -31.690 Base-Backbone interact. energy: -1.803 local terms energy: -54.860163 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -6.012 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: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -86.432874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.432874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.432874 (E_RNA) where: Base-Base interactions energy: -37.429 where: short stacking energy: -34.978 Base-Backbone interact. energy: -0.175 local terms energy: -48.829232 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -11.136 flat angles C4'-P-C4' energy: -7.512 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -4.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -83.582088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.582088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.582088 (E_RNA) where: Base-Base interactions energy: -33.057 where: short stacking energy: -33.057 Base-Backbone interact. energy: -0.129 local terms energy: -50.395957 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -9.931 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -3.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -75.335649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.335649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.335649 (E_RNA) where: Base-Base interactions energy: -27.649 where: short stacking energy: -28.314 Base-Backbone interact. energy: -0.063 local terms energy: -47.623512 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -1.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -68.880621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.880621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.880621 (E_RNA) where: Base-Base interactions energy: -27.468 where: short stacking energy: -23.346 Base-Backbone interact. energy: 0.733 local terms energy: -42.145730 where: bonds (distance) C4'-P energy: -9.636 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: 4.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -232.254066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.254066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.254066 (E_RNA) where: Base-Base interactions energy: -146.987 where: short stacking energy: -73.288 Base-Backbone interact. energy: -0.001 local terms energy: -85.266738 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -184.646426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.646426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.646426 (E_RNA) where: Base-Base interactions energy: -115.654 where: short stacking energy: -51.877 Base-Backbone interact. energy: -0.196 local terms energy: -68.797019 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -14.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -199.959202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.959202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.959202 (E_RNA) where: Base-Base interactions energy: -130.483 where: short stacking energy: -68.072 Base-Backbone interact. energy: -0.065 local terms energy: -69.411622 where: bonds (distance) C4'-P energy: -6.608 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -9.307 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: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -175.345329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.345329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.345329 (E_RNA) where: Base-Base interactions energy: -110.149 where: short stacking energy: -50.118 Base-Backbone interact. energy: -0.128 local terms energy: -65.067842 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -10.514 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -14.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -120.059643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.059643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.059643 (E_RNA) where: Base-Base interactions energy: -66.733 where: short stacking energy: -36.116 Base-Backbone interact. energy: -0.393 local terms energy: -52.933815 where: bonds (distance) C4'-P energy: -9.823 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -4.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -101.043993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.043993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.043993 (E_RNA) where: Base-Base interactions energy: -39.251 where: short stacking energy: -23.872 Base-Backbone interact. energy: -0.294 local terms energy: -61.498317 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -12.183 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -7.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -83.963890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.963890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.963890 (E_RNA) where: Base-Base interactions energy: -19.328 where: short stacking energy: -17.701 Base-Backbone interact. energy: -1.143 local terms energy: -63.493170 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -8.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -98.437824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.437824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.437824 (E_RNA) where: Base-Base interactions energy: -50.933 where: short stacking energy: -30.734 Base-Backbone interact. energy: -0.097 local terms energy: -47.407551 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -10.372 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -1.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -78.990435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.990435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.990435 (E_RNA) where: Base-Base interactions energy: -29.711 where: short stacking energy: -22.285 Base-Backbone interact. energy: -0.019 local terms energy: -49.260382 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -9.403 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -0.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -81.083569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.083569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.083569 (E_RNA) where: Base-Base interactions energy: -33.584 where: short stacking energy: -15.505 Base-Backbone interact. energy: -0.069 local terms energy: -47.429821 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: 3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -228.859031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.859031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.859031 (E_RNA) where: Base-Base interactions energy: -149.579 where: short stacking energy: -77.983 Base-Backbone interact. energy: -0.001 local terms energy: -79.279909 where: bonds (distance) C4'-P energy: -12.159 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -21.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -183.556643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.556643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.556643 (E_RNA) where: Base-Base interactions energy: -110.284 where: short stacking energy: -59.779 Base-Backbone interact. energy: -0.042 local terms energy: -73.230895 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -12.563 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -168.795384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.795384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.795384 (E_RNA) where: Base-Base interactions energy: -102.650 where: short stacking energy: -42.536 Base-Backbone interact. energy: -0.070 local terms energy: -66.075466 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -10.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -184.335613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.335613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.335613 (E_RNA) where: Base-Base interactions energy: -113.203 where: short stacking energy: -58.959 Base-Backbone interact. energy: -0.087 local terms energy: -71.046146 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -130.320819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.320819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.320819 (E_RNA) where: Base-Base interactions energy: -75.239 where: short stacking energy: -41.340 Base-Backbone interact. energy: -0.129 local terms energy: -54.952744 where: bonds (distance) C4'-P energy: -9.826 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -10.203 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -9.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -90.604518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.604518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.604518 (E_RNA) where: Base-Base interactions energy: -43.335 where: short stacking energy: -21.520 Base-Backbone interact. energy: -0.078 local terms energy: -47.191414 where: bonds (distance) C4'-P energy: -10.535 bonds (distance) P-C4' energy: -12.059 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: -1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -90.857356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.857356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.857356 (E_RNA) where: Base-Base interactions energy: -31.444 where: short stacking energy: -31.444 Base-Backbone interact. energy: -0.132 local terms energy: -59.281165 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -8.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -90.848107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.848107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.848107 (E_RNA) where: Base-Base interactions energy: -33.630 where: short stacking energy: -26.766 Base-Backbone interact. energy: -0.019 local terms energy: -57.198709 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -4.516 tors. eta vs tors. theta energy: -6.639 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: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -79.881405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.881405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.881405 (E_RNA) where: Base-Base interactions energy: -22.896 where: short stacking energy: -22.896 Base-Backbone interact. energy: -0.159 local terms energy: -56.825861 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -3.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -73.007549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.007549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.007549 (E_RNA) where: Base-Base interactions energy: -34.136 where: short stacking energy: -32.865 Base-Backbone interact. energy: 1.725 local terms energy: -40.596162 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -8.012 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: 2.943 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -223.351727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.351727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.351727 (E_RNA) where: Base-Base interactions energy: -148.547 where: short stacking energy: -72.692 Base-Backbone interact. energy: -0.004 local terms energy: -74.801126 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -10.585 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -10.762 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: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -189.859521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.859521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.859521 (E_RNA) where: Base-Base interactions energy: -117.812 where: short stacking energy: -59.825 Base-Backbone interact. energy: -0.001 local terms energy: -72.046392 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -16.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -195.638568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.638568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.638568 (E_RNA) where: Base-Base interactions energy: -121.518 where: short stacking energy: -65.214 Base-Backbone interact. energy: -1.077 local terms energy: -73.044441 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -16.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -181.026200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.026200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.026200 (E_RNA) where: Base-Base interactions energy: -113.461 where: short stacking energy: -56.667 Base-Backbone interact. energy: -0.166 local terms energy: -67.399514 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -15.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -140.297310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.297310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.297310 (E_RNA) where: Base-Base interactions energy: -72.728 where: short stacking energy: -32.505 Base-Backbone interact. energy: 1.615 local terms energy: -69.183724 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -8.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -91.585072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.585072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.585072 (E_RNA) where: Base-Base interactions energy: -27.892 where: short stacking energy: -27.403 Base-Backbone interact. energy: -0.062 local terms energy: -63.630402 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -10.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -95.096271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.096271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.096271 (E_RNA) where: Base-Base interactions energy: -34.861 where: short stacking energy: -34.861 Base-Backbone interact. energy: -0.195 local terms energy: -60.040163 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -10.862 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -83.788857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.788857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.788857 (E_RNA) where: Base-Base interactions energy: -26.779 where: short stacking energy: -26.779 Base-Backbone interact. energy: 0.721 local terms energy: -57.730755 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -5.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -84.372128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.372128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.372128 (E_RNA) where: Base-Base interactions energy: -19.907 where: short stacking energy: -19.907 Base-Backbone interact. energy: -0.193 local terms energy: -64.272307 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -7.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -74.329402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.329402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.329402 (E_RNA) where: Base-Base interactions energy: -31.010 where: short stacking energy: -28.922 Base-Backbone interact. energy: -0.144 local terms energy: -43.176140 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -4.578 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -3.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -226.585977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.585977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.585977 (E_RNA) where: Base-Base interactions energy: -144.816 where: short stacking energy: -75.464 Base-Backbone interact. energy: -0.001 local terms energy: -81.768746 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -21.294 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: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -199.026983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.026983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.026983 (E_RNA) where: Base-Base interactions energy: -130.873 where: short stacking energy: -64.870 Base-Backbone interact. energy: -1.362 local terms energy: -66.791882 where: bonds (distance) C4'-P energy: -9.636 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -12.005 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -20.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -187.702398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.702398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.702398 (E_RNA) where: Base-Base interactions energy: -118.722 where: short stacking energy: -61.366 Base-Backbone interact. energy: -0.040 local terms energy: -68.940727 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -15.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -175.302241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.302241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.302241 (E_RNA) where: Base-Base interactions energy: -108.326 where: short stacking energy: -48.845 Base-Backbone interact. energy: -0.083 local terms energy: -66.893251 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -11.218 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -14.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -137.415255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.415255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.415255 (E_RNA) where: Base-Base interactions energy: -71.977 where: short stacking energy: -38.970 Base-Backbone interact. energy: -0.014 local terms energy: -65.424434 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -10.871 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: 135 Temperature: 1.150000 Total energy: -89.738506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.738506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.738506 (E_RNA) where: Base-Base interactions energy: -29.762 where: short stacking energy: -29.762 Base-Backbone interact. energy: -0.163 local terms energy: -59.813947 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -6.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -98.847458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.847458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.847458 (E_RNA) where: Base-Base interactions energy: -42.062 where: short stacking energy: -42.062 Base-Backbone interact. energy: -0.035 local terms energy: -56.750429 where: bonds (distance) C4'-P energy: -9.951 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -9.583 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -11.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -77.749906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.749906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.749906 (E_RNA) where: Base-Base interactions energy: -27.119 where: short stacking energy: -24.822 Base-Backbone interact. energy: -0.005 local terms energy: -50.626871 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -3.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -71.303210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.303210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.303210 (E_RNA) where: Base-Base interactions energy: -29.392 where: short stacking energy: -29.158 Base-Backbone interact. energy: -0.109 local terms energy: -41.802149 where: bonds (distance) C4'-P energy: -7.345 bonds (distance) P-C4' energy: -10.467 flat angles C4'-P-C4' energy: -9.034 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -3.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -79.714882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.714882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.714882 (E_RNA) where: Base-Base interactions energy: -25.332 where: short stacking energy: -21.806 Base-Backbone interact. energy: -0.525 local terms energy: -53.858283 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -229.386531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.386531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.386531 (E_RNA) where: Base-Base interactions energy: -151.714 where: short stacking energy: -73.841 Base-Backbone interact. energy: -0.005 local terms energy: -77.667649 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -180.524289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.524289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.524289 (E_RNA) where: Base-Base interactions energy: -118.341 where: short stacking energy: -52.422 Base-Backbone interact. energy: -0.316 local terms energy: -61.867525 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -12.207 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -14.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -185.572748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.572748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.572748 (E_RNA) where: Base-Base interactions energy: -115.101 where: short stacking energy: -55.890 Base-Backbone interact. energy: -0.033 local terms energy: -70.439183 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -15.667 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: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -176.189189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.189189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.189189 (E_RNA) where: Base-Base interactions energy: -105.476 where: short stacking energy: -49.481 Base-Backbone interact. energy: -0.005 local terms energy: -70.708323 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -12.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -140.094169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.094169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.094169 (E_RNA) where: Base-Base interactions energy: -76.474 where: short stacking energy: -42.952 Base-Backbone interact. energy: -0.103 local terms energy: -63.517107 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -9.104 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -10.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -94.077041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.077041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.077041 (E_RNA) where: Base-Base interactions energy: -34.811 where: short stacking energy: -33.833 Base-Backbone interact. energy: -0.094 local terms energy: -59.171743 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -5.955 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: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -101.743942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.743942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.743942 (E_RNA) where: Base-Base interactions energy: -55.776 where: short stacking energy: -37.996 Base-Backbone interact. energy: -0.298 local terms energy: -45.669791 where: bonds (distance) C4'-P energy: -7.330 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -9.684 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -4.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -74.262544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.262544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.262544 (E_RNA) where: Base-Base interactions energy: -23.165 where: short stacking energy: -21.243 Base-Backbone interact. energy: -0.040 local terms energy: -51.057709 where: bonds (distance) C4'-P energy: -10.936 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -1.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -79.352026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.352026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.352026 (E_RNA) where: Base-Base interactions energy: -31.832 where: short stacking energy: -31.832 Base-Backbone interact. energy: -0.063 local terms energy: -47.456810 where: bonds (distance) C4'-P energy: -9.269 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -9.090 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -4.367 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: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -77.727995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.727995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.727995 (E_RNA) where: Base-Base interactions energy: -26.685 where: short stacking energy: -26.685 Base-Backbone interact. energy: 2.281 local terms energy: -53.323971 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -6.422 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: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -221.517142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.517142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.517142 (E_RNA) where: Base-Base interactions energy: -143.748 where: short stacking energy: -65.642 Base-Backbone interact. energy: -0.016 local terms energy: -77.752925 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -21.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -179.418011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.418011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.418011 (E_RNA) where: Base-Base interactions energy: -111.194 where: short stacking energy: -59.074 Base-Backbone interact. energy: -0.152 local terms energy: -68.071769 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -10.622 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -14.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -178.594133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.594133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.594133 (E_RNA) where: Base-Base interactions energy: -115.770 where: short stacking energy: -60.638 Base-Backbone interact. energy: 0.299 local terms energy: -63.123043 where: bonds (distance) C4'-P energy: -10.101 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -190.120132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.120132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.120132 (E_RNA) where: Base-Base interactions energy: -124.304 where: short stacking energy: -61.471 Base-Backbone interact. energy: -0.077 local terms energy: -65.739694 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -11.169 flat angles C4'-P-C4' energy: -11.528 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -16.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -140.168490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.168490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.168490 (E_RNA) where: Base-Base interactions energy: -78.041 where: short stacking energy: -51.258 Base-Backbone interact. energy: 0.298 local terms energy: -62.425614 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -11.543 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -12.921 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: 137 Temperature: 1.150000 Total energy: -103.079758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.079758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.079758 (E_RNA) where: Base-Base interactions energy: -39.840 where: short stacking energy: -32.358 Base-Backbone interact. energy: -0.220 local terms energy: -63.020314 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -7.870 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: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -99.650764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.650764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.650764 (E_RNA) where: Base-Base interactions energy: -44.923 where: short stacking energy: -29.786 Base-Backbone interact. energy: -0.084 local terms energy: -54.643436 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -2.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -80.473030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.473030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.473030 (E_RNA) where: Base-Base interactions energy: -30.120 where: short stacking energy: -30.120 Base-Backbone interact. energy: 0.324 local terms energy: -50.676544 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -7.205 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -6.149 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: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -73.573101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.573101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.573101 (E_RNA) where: Base-Base interactions energy: -25.824 where: short stacking energy: -24.686 Base-Backbone interact. energy: -0.083 local terms energy: -47.666434 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -1.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -82.884089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.884089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.884089 (E_RNA) where: Base-Base interactions energy: -38.529 where: short stacking energy: -17.068 Base-Backbone interact. energy: -0.284 local terms energy: -44.071785 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -11.666 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: 4.012 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: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -226.897623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.897623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.897623 (E_RNA) where: Base-Base interactions energy: -145.205 where: short stacking energy: -72.284 Base-Backbone interact. energy: -0.003 local terms energy: -81.689829 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -13.421 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: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -188.168049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.168049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.168049 (E_RNA) where: Base-Base interactions energy: -113.926 where: short stacking energy: -56.449 Base-Backbone interact. energy: -0.021 local terms energy: -74.220245 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -11.197 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -191.436537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.436537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.436537 (E_RNA) where: Base-Base interactions energy: -128.285 where: short stacking energy: -67.269 Base-Backbone interact. energy: -0.038 local terms energy: -63.114261 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -9.115 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -4.372 tors. eta vs tors. theta energy: -19.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -181.675766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.675766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.675766 (E_RNA) where: Base-Base interactions energy: -113.888 where: short stacking energy: -52.063 Base-Backbone interact. energy: -0.256 local terms energy: -67.531119 where: bonds (distance) C4'-P energy: -8.174 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -134.076908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.076908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.076908 (E_RNA) where: Base-Base interactions energy: -66.786 where: short stacking energy: -37.077 Base-Backbone interact. energy: -0.012 local terms energy: -67.278724 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -11.812 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: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -103.135949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.135949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.135949 (E_RNA) where: Base-Base interactions energy: -52.759 where: short stacking energy: -24.756 Base-Backbone interact. energy: -0.538 local terms energy: -49.839292 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: 0.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -98.571484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.571484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.571484 (E_RNA) where: Base-Base interactions energy: -40.082 where: short stacking energy: -19.710 Base-Backbone interact. energy: -0.109 local terms energy: -58.379874 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: -5.020 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: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -102.113297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.113297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.113297 (E_RNA) where: Base-Base interactions energy: -38.821 where: short stacking energy: -32.954 Base-Backbone interact. energy: -0.211 local terms energy: -63.080856 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -11.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -81.044243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.044243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.044243 (E_RNA) where: Base-Base interactions energy: -38.068 where: short stacking energy: -24.450 Base-Backbone interact. energy: -0.035 local terms energy: -42.941858 where: bonds (distance) C4'-P energy: -9.900 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -9.474 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -0.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -74.054735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.054735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.054735 (E_RNA) where: Base-Base interactions energy: -24.441 where: short stacking energy: -21.618 Base-Backbone interact. energy: -1.343 local terms energy: -48.270750 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -8.470 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -3.901 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: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -224.410697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.410697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.410697 (E_RNA) where: Base-Base interactions energy: -145.315 where: short stacking energy: -72.424 Base-Backbone interact. energy: -0.130 local terms energy: -78.965358 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -11.669 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: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -196.821426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.821426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.821426 (E_RNA) where: Base-Base interactions energy: -120.201 where: short stacking energy: -65.085 Base-Backbone interact. energy: -0.009 local terms energy: -76.611230 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -20.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -191.948862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.948862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.948862 (E_RNA) where: Base-Base interactions energy: -125.814 where: short stacking energy: -62.969 Base-Backbone interact. energy: -0.724 local terms energy: -65.411203 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -182.028630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.028630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.028630 (E_RNA) where: Base-Base interactions energy: -114.998 where: short stacking energy: -60.274 Base-Backbone interact. energy: -0.012 local terms energy: -67.018496 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -11.954 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -129.979430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.979430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.979430 (E_RNA) where: Base-Base interactions energy: -68.227 where: short stacking energy: -39.151 Base-Backbone interact. energy: -0.033 local terms energy: -61.719731 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -9.486 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: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -91.942579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.942579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.942579 (E_RNA) where: Base-Base interactions energy: -36.243 where: short stacking energy: -23.219 Base-Backbone interact. energy: -0.075 local terms energy: -55.624794 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: 1.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -85.867535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.867535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.867535 (E_RNA) where: Base-Base interactions energy: -29.885 where: short stacking energy: -25.919 Base-Backbone interact. energy: -0.733 local terms energy: -55.248924 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -3.191 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: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -89.875562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.875562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.875562 (E_RNA) where: Base-Base interactions energy: -42.513 where: short stacking energy: -37.653 Base-Backbone interact. energy: 0.712 local terms energy: -48.074319 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -3.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -80.969896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.969896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.969896 (E_RNA) where: Base-Base interactions energy: -29.603 where: short stacking energy: -26.606 Base-Backbone interact. energy: -0.316 local terms energy: -51.050582 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -0.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -73.916222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.916222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.916222 (E_RNA) where: Base-Base interactions energy: -27.606 where: short stacking energy: -24.503 Base-Backbone interact. energy: -0.026 local terms energy: -46.284415 where: bonds (distance) C4'-P energy: -7.403 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -11.718 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -3.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -230.163294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.163294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.163294 (E_RNA) where: Base-Base interactions energy: -145.144 where: short stacking energy: -72.989 Base-Backbone interact. energy: -0.002 local terms energy: -85.017623 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -196.008734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.008734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.008734 (E_RNA) where: Base-Base interactions energy: -117.264 where: short stacking energy: -64.568 Base-Backbone interact. energy: -0.081 local terms energy: -78.664072 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -10.859 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: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -197.360447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.360447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.360447 (E_RNA) where: Base-Base interactions energy: -123.551 where: short stacking energy: -63.568 Base-Backbone interact. energy: -0.005 local terms energy: -73.804478 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -181.391443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.391443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.391443 (E_RNA) where: Base-Base interactions energy: -113.353 where: short stacking energy: -52.441 Base-Backbone interact. energy: 0.651 local terms energy: -68.689442 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -17.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -116.638685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.638685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.638685 (E_RNA) where: Base-Base interactions energy: -56.278 where: short stacking energy: -36.488 Base-Backbone interact. energy: -0.092 local terms energy: -60.268744 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -6.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -87.256010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.256010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.256010 (E_RNA) where: Base-Base interactions energy: -34.762 where: short stacking energy: -34.762 Base-Backbone interact. energy: -0.018 local terms energy: -52.476699 where: bonds (distance) C4'-P energy: -10.397 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -1.424 tors. eta vs tors. theta energy: -10.114 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: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -118.083085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.083085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.083085 (E_RNA) where: Base-Base interactions energy: -67.629 where: short stacking energy: -37.552 Base-Backbone interact. energy: -0.153 local terms energy: -50.301467 where: bonds (distance) C4'-P energy: -10.447 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -7.695 flat angles P-C4'-P energy: -10.844 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: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -106.334594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.334594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.334594 (E_RNA) where: Base-Base interactions energy: -63.713 where: short stacking energy: -40.185 Base-Backbone interact. energy: -0.129 local terms energy: -42.493365 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -12.517 flat angles C4'-P-C4' energy: -6.917 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -80.198091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.198091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.198091 (E_RNA) where: Base-Base interactions energy: -26.469 where: short stacking energy: -26.469 Base-Backbone interact. energy: -0.010 local terms energy: -53.719062 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -4.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -76.127525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.127525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.127525 (E_RNA) where: Base-Base interactions energy: -35.927 where: short stacking energy: -22.993 Base-Backbone interact. energy: -0.082 local terms energy: -40.117907 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -9.229 flat angles P-C4'-P energy: -8.022 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: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -223.153907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.153907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.153907 (E_RNA) where: Base-Base interactions energy: -140.229 where: short stacking energy: -68.936 Base-Backbone interact. energy: -0.254 local terms energy: -82.670253 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -18.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -192.220044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.220044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.220044 (E_RNA) where: Base-Base interactions energy: -115.297 where: short stacking energy: -63.116 Base-Backbone interact. energy: -0.590 local terms energy: -76.333777 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -195.848734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.848734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.848734 (E_RNA) where: Base-Base interactions energy: -123.467 where: short stacking energy: -62.653 Base-Backbone interact. energy: 1.273 local terms energy: -73.654002 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -10.857 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -184.284055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.284055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.284055 (E_RNA) where: Base-Base interactions energy: -107.157 where: short stacking energy: -51.699 Base-Backbone interact. energy: -0.002 local terms energy: -77.125283 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -14.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -102.699026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.699026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.699026 (E_RNA) where: Base-Base interactions energy: -48.800 where: short stacking energy: -28.200 Base-Backbone interact. energy: -0.205 local terms energy: -53.693872 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -99.547853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.547853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.547853 (E_RNA) where: Base-Base interactions energy: -43.726 where: short stacking energy: -29.630 Base-Backbone interact. energy: -0.463 local terms energy: -55.358455 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -6.012 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: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -98.829862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.829862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.829862 (E_RNA) where: Base-Base interactions energy: -41.946 where: short stacking energy: -27.165 Base-Backbone interact. energy: -0.113 local terms energy: -56.770820 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -5.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -76.270488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.270488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.270488 (E_RNA) where: Base-Base interactions energy: -23.009 where: short stacking energy: -23.009 Base-Backbone interact. energy: -0.115 local terms energy: -53.146204 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -5.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -80.446436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.446436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.446436 (E_RNA) where: Base-Base interactions energy: -41.834 where: short stacking energy: -26.729 Base-Backbone interact. energy: -0.788 local terms energy: -37.823673 where: bonds (distance) C4'-P energy: -10.537 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -8.729 flat angles P-C4'-P energy: -2.081 tors. eta vs tors. theta energy: -2.857 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: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -71.108795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.108795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.108795 (E_RNA) where: Base-Base interactions energy: -22.656 where: short stacking energy: -21.716 Base-Backbone interact. energy: -0.101 local terms energy: -48.352056 where: bonds (distance) C4'-P energy: -9.507 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: 1.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -203.089802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.089802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.089802 (E_RNA) where: Base-Base interactions energy: -125.189 where: short stacking energy: -65.052 Base-Backbone interact. energy: -0.405 local terms energy: -77.495727 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -17.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -221.523923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.523923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.523923 (E_RNA) where: Base-Base interactions energy: -141.958 where: short stacking energy: -75.086 Base-Backbone interact. energy: -0.015 local terms energy: -79.551567 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -11.882 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -177.514484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.514484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.514484 (E_RNA) where: Base-Base interactions energy: -109.727 where: short stacking energy: -47.750 Base-Backbone interact. energy: -0.072 local terms energy: -67.715484 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -11.024 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -177.026648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.026648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.026648 (E_RNA) where: Base-Base interactions energy: -118.826 where: short stacking energy: -52.826 Base-Backbone interact. energy: -0.164 local terms energy: -58.036502 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -9.226 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: 142 Temperature: 1.100000 Total energy: -117.174715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.174715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.174715 (E_RNA) where: Base-Base interactions energy: -73.655 where: short stacking energy: -27.327 Base-Backbone interact. energy: -0.591 local terms energy: -42.929184 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -8.166 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -1.035 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: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -89.445325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.445325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.445325 (E_RNA) where: Base-Base interactions energy: -41.306 where: short stacking energy: -35.558 Base-Backbone interact. energy: -0.115 local terms energy: -48.024599 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -12.283 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -5.594 tors. eta vs tors. theta energy: -3.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -86.958150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.958150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.958150 (E_RNA) where: Base-Base interactions energy: -41.050 where: short stacking energy: -15.364 Base-Backbone interact. energy: 1.283 local terms energy: -47.190858 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -9.728 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: 3.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -85.016556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.016556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.016556 (E_RNA) where: Base-Base interactions energy: -29.287 where: short stacking energy: -28.887 Base-Backbone interact. energy: -0.021 local terms energy: -55.708788 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -72.430822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.430822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.430822 (E_RNA) where: Base-Base interactions energy: -19.789 where: short stacking energy: -19.204 Base-Backbone interact. energy: 0.125 local terms energy: -52.766010 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: 0.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -78.123187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.123187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.123187 (E_RNA) where: Base-Base interactions energy: -29.987 where: short stacking energy: -29.987 Base-Backbone interact. energy: -0.197 local terms energy: -47.938756 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -1.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -205.365049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.365049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.365049 (E_RNA) where: Base-Base interactions energy: -130.730 where: short stacking energy: -64.731 Base-Backbone interact. energy: -0.852 local terms energy: -73.783361 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -16.544 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: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -221.239870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.239870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.239870 (E_RNA) where: Base-Base interactions energy: -145.281 where: short stacking energy: -72.723 Base-Backbone interact. energy: 0.262 local terms energy: -76.220419 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -183.581702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.581702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.581702 (E_RNA) where: Base-Base interactions energy: -111.601 where: short stacking energy: -54.109 Base-Backbone interact. energy: -0.002 local terms energy: -71.978617 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -18.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -180.042940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.042940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.042940 (E_RNA) where: Base-Base interactions energy: -116.286 where: short stacking energy: -52.434 Base-Backbone interact. energy: 0.224 local terms energy: -63.980675 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -10.750 flat angles C4'-P-C4' energy: -12.599 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -101.701702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.701702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.701702 (E_RNA) where: Base-Base interactions energy: -45.498 where: short stacking energy: -25.212 Base-Backbone interact. energy: -0.759 local terms energy: -55.444470 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: 1.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -98.919229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.919229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.919229 (E_RNA) where: Base-Base interactions energy: -39.191 where: short stacking energy: -28.092 Base-Backbone interact. energy: -0.296 local terms energy: -59.432999 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -5.269 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: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -99.580144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.580144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.580144 (E_RNA) where: Base-Base interactions energy: -45.840 where: short stacking energy: -24.121 Base-Backbone interact. energy: -0.584 local terms energy: -53.156101 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -12.674 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -0.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -83.402029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.402029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.402029 (E_RNA) where: Base-Base interactions energy: -27.174 where: short stacking energy: -27.174 Base-Backbone interact. energy: -0.204 local terms energy: -56.024538 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -4.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -81.929179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.929179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.929179 (E_RNA) where: Base-Base interactions energy: -30.133 where: short stacking energy: -25.172 Base-Backbone interact. energy: 1.850 local terms energy: -53.646423 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: 0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -69.431468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.431468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.431468 (E_RNA) where: Base-Base interactions energy: -20.454 where: short stacking energy: -18.060 Base-Backbone interact. energy: -0.352 local terms energy: -48.625069 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -0.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -226.141541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.141541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.141541 (E_RNA) where: Base-Base interactions energy: -146.187 where: short stacking energy: -72.415 Base-Backbone interact. energy: -0.003 local terms energy: -79.950934 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -10.731 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: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -180.301235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.301235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.301235 (E_RNA) where: Base-Base interactions energy: -103.839 where: short stacking energy: -47.256 Base-Backbone interact. energy: -0.739 local terms energy: -75.723611 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -14.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -186.390181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.390181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.390181 (E_RNA) where: Base-Base interactions energy: -119.688 where: short stacking energy: -60.100 Base-Backbone interact. energy: -0.067 local terms energy: -66.635650 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -12.529 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -187.776296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.776296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.776296 (E_RNA) where: Base-Base interactions energy: -119.990 where: short stacking energy: -54.431 Base-Backbone interact. energy: -0.322 local terms energy: -67.464999 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -14.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -126.555084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.555084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.555084 (E_RNA) where: Base-Base interactions energy: -59.534 where: short stacking energy: -41.041 Base-Backbone interact. energy: -0.112 local terms energy: -66.908677 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -8.947 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: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -104.602396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.602396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.602396 (E_RNA) where: Base-Base interactions energy: -52.482 where: short stacking energy: -35.407 Base-Backbone interact. energy: -0.050 local terms energy: -52.071020 where: bonds (distance) C4'-P energy: -10.887 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -3.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -83.358697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.358697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.358697 (E_RNA) where: Base-Base interactions energy: -33.250 where: short stacking energy: -30.495 Base-Backbone interact. energy: -0.053 local terms energy: -50.055505 where: bonds (distance) C4'-P energy: -6.272 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -3.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -86.132351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.132351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.132351 (E_RNA) where: Base-Base interactions energy: -37.294 where: short stacking energy: -37.294 Base-Backbone interact. energy: -0.033 local terms energy: -48.806062 where: bonds (distance) C4'-P energy: -10.588 bonds (distance) P-C4' energy: -11.046 flat angles C4'-P-C4' energy: -12.495 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -6.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -86.143991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.143991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.143991 (E_RNA) where: Base-Base interactions energy: -33.581 where: short stacking energy: -27.382 Base-Backbone interact. energy: -0.264 local terms energy: -52.298381 where: bonds (distance) C4'-P energy: -10.650 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -3.321 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: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -78.268201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.268201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.268201 (E_RNA) where: Base-Base interactions energy: -36.251 where: short stacking energy: -25.360 Base-Backbone interact. energy: 1.920 local terms energy: -43.937694 where: bonds (distance) C4'-P energy: -8.213 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: 1.918 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: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -224.289940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.289940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.289940 (E_RNA) where: Base-Base interactions energy: -145.649 where: short stacking energy: -70.455 Base-Backbone interact. energy: -0.008 local terms energy: -78.632505 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -196.097179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.097179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.097179 (E_RNA) where: Base-Base interactions energy: -121.110 where: short stacking energy: -63.951 Base-Backbone interact. energy: -0.028 local terms energy: -74.959730 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -187.230542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.230542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.230542 (E_RNA) where: Base-Base interactions energy: -117.234 where: short stacking energy: -61.084 Base-Backbone interact. energy: -0.500 local terms energy: -69.496244 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -18.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -166.799129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.799129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.799129 (E_RNA) where: Base-Base interactions energy: -105.668 where: short stacking energy: -47.124 Base-Backbone interact. energy: -0.094 local terms energy: -61.037374 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -10.648 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: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -106.858796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.858796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.858796 (E_RNA) where: Base-Base interactions energy: -50.658 where: short stacking energy: -28.832 Base-Backbone interact. energy: 0.837 local terms energy: -57.037724 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -2.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -107.401869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.401869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.401869 (E_RNA) where: Base-Base interactions energy: -50.240 where: short stacking energy: -43.028 Base-Backbone interact. energy: -0.149 local terms energy: -57.012932 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -11.942 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -6.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -98.611516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.611516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.611516 (E_RNA) where: Base-Base interactions energy: -48.155 where: short stacking energy: -45.974 Base-Backbone interact. energy: -0.537 local terms energy: -49.919712 where: bonds (distance) C4'-P energy: -9.814 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -8.001 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -14.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -86.785151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.785151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.785151 (E_RNA) where: Base-Base interactions energy: -29.114 where: short stacking energy: -29.114 Base-Backbone interact. energy: -0.039 local terms energy: -57.631640 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -10.967 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -7.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -75.971191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.971191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.971191 (E_RNA) where: Base-Base interactions energy: -23.921 where: short stacking energy: -12.015 Base-Backbone interact. energy: -0.213 local terms energy: -51.837553 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -11.024 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -10.614 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: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -77.745274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.745274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.745274 (E_RNA) where: Base-Base interactions energy: -33.543 where: short stacking energy: -33.378 Base-Backbone interact. energy: -0.159 local terms energy: -44.043141 where: bonds (distance) C4'-P energy: -10.803 bonds (distance) P-C4' energy: -11.187 flat angles C4'-P-C4' energy: -6.445 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -224.143188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.143188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.143188 (E_RNA) where: Base-Base interactions energy: -144.495 where: short stacking energy: -72.837 Base-Backbone interact. energy: -0.044 local terms energy: -79.603247 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -187.295324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.295324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.295324 (E_RNA) where: Base-Base interactions energy: -116.255 where: short stacking energy: -60.939 Base-Backbone interact. energy: -0.044 local terms energy: -70.995881 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -15.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -195.678694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.678694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.678694 (E_RNA) where: Base-Base interactions energy: -130.680 where: short stacking energy: -61.778 Base-Backbone interact. energy: -1.019 local terms energy: -63.979132 where: bonds (distance) C4'-P energy: -9.240 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -9.936 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -18.240 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: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -177.902204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.902204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.902204 (E_RNA) where: Base-Base interactions energy: -109.730 where: short stacking energy: -52.080 Base-Backbone interact. energy: -0.166 local terms energy: -68.006154 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -3.038 tors. eta vs tors. theta energy: -19.620 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: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -106.103079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.103079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.103079 (E_RNA) where: Base-Base interactions energy: -46.661 where: short stacking energy: -32.903 Base-Backbone interact. energy: 0.311 local terms energy: -59.753010 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -6.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -114.813761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.813761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.813761 (E_RNA) where: Base-Base interactions energy: -54.985 where: short stacking energy: -46.661 Base-Backbone interact. energy: -0.170 local terms energy: -59.658875 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -8.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -102.984978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.984978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.984978 (E_RNA) where: Base-Base interactions energy: -44.382 where: short stacking energy: -43.070 Base-Backbone interact. energy: -0.015 local terms energy: -58.587074 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -9.890 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -12.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -81.517074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.517074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.517074 (E_RNA) where: Base-Base interactions energy: -32.406 where: short stacking energy: -19.748 Base-Backbone interact. energy: -0.105 local terms energy: -49.005915 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -11.441 flat angles P-C4'-P energy: -2.776 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -80.901830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.901830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.901830 (E_RNA) where: Base-Base interactions energy: -34.833 where: short stacking energy: -31.437 Base-Backbone interact. energy: -0.092 local terms energy: -45.977016 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -9.893 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -76.782668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.782668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.782668 (E_RNA) where: Base-Base interactions energy: -27.631 where: short stacking energy: -23.333 Base-Backbone interact. energy: -0.311 local terms energy: -48.840161 where: bonds (distance) C4'-P energy: -10.451 bonds (distance) P-C4' energy: -6.416 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -5.730 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: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -223.850725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.850725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.850725 (E_RNA) where: Base-Base interactions energy: -139.384 where: short stacking energy: -70.392 Base-Backbone interact. energy: -0.010 local terms energy: -84.455892 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -21.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -193.041326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.041326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.041326 (E_RNA) where: Base-Base interactions energy: -120.764 where: short stacking energy: -57.108 Base-Backbone interact. energy: -0.289 local terms energy: -71.988193 where: bonds (distance) C4'-P energy: -9.943 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -15.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -187.329044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.329044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.329044 (E_RNA) where: Base-Base interactions energy: -116.207 where: short stacking energy: -55.323 Base-Backbone interact. energy: -0.004 local terms energy: -71.118122 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -11.938 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -173.789529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.789529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.789529 (E_RNA) where: Base-Base interactions energy: -99.474 where: short stacking energy: -53.322 Base-Backbone interact. energy: -1.342 local terms energy: -72.974435 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -11.627 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -17.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -105.533764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.533764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.533764 (E_RNA) where: Base-Base interactions energy: -40.807 where: short stacking energy: -31.662 Base-Backbone interact. energy: -0.170 local terms energy: -64.556922 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -12.143 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -11.288 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: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -91.748417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.748417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.748417 (E_RNA) where: Base-Base interactions energy: -39.013 where: short stacking energy: -36.587 Base-Backbone interact. energy: -0.148 local terms energy: -52.587651 where: bonds (distance) C4'-P energy: -7.329 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -11.022 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -9.052 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: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -92.993453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.993453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.993453 (E_RNA) where: Base-Base interactions energy: -40.671 where: short stacking energy: -31.945 Base-Backbone interact. energy: 0.031 local terms energy: -52.353492 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -10.357 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -3.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -90.504983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.504983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.504983 (E_RNA) where: Base-Base interactions energy: -35.934 where: short stacking energy: -36.434 Base-Backbone interact. energy: -0.150 local terms energy: -54.421474 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -8.038 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -6.434 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: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -91.655313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.655313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.655313 (E_RNA) where: Base-Base interactions energy: -38.316 where: short stacking energy: -15.123 Base-Backbone interact. energy: -0.520 local terms energy: -52.819378 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: 4.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -60.606945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.606945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.606945 (E_RNA) where: Base-Base interactions energy: -19.649 where: short stacking energy: -16.984 Base-Backbone interact. energy: -0.384 local terms energy: -40.574268 where: bonds (distance) C4'-P energy: -10.800 bonds (distance) P-C4' energy: -10.432 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -5.414 tors. eta vs tors. theta energy: -0.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -225.469856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.469856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.469856 (E_RNA) where: Base-Base interactions energy: -140.443 where: short stacking energy: -68.008 Base-Backbone interact. energy: -0.060 local terms energy: -84.967073 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -186.916259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.916259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.916259 (E_RNA) where: Base-Base interactions energy: -118.882 where: short stacking energy: -57.412 Base-Backbone interact. energy: -0.012 local terms energy: -68.022362 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -12.037 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -14.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -179.581533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.581533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.581533 (E_RNA) where: Base-Base interactions energy: -115.433 where: short stacking energy: -50.804 Base-Backbone interact. energy: -0.311 local terms energy: -63.837788 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -15.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -183.101253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.101253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.101253 (E_RNA) where: Base-Base interactions energy: -112.753 where: short stacking energy: -56.837 Base-Backbone interact. energy: -0.186 local terms energy: -70.162311 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -14.009 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: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -96.263616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.263616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.263616 (E_RNA) where: Base-Base interactions energy: -36.296 where: short stacking energy: -36.296 Base-Backbone interact. energy: -0.004 local terms energy: -59.963696 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -5.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -88.388688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.388688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.388688 (E_RNA) where: Base-Base interactions energy: -32.046 where: short stacking energy: -31.891 Base-Backbone interact. energy: -0.009 local terms energy: -56.334194 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -12.092 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -6.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -79.796294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.796294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.796294 (E_RNA) where: Base-Base interactions energy: -37.943 where: short stacking energy: -25.742 Base-Backbone interact. energy: -0.033 local terms energy: -41.820297 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -6.160 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: 2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -85.181778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.181778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.181778 (E_RNA) where: Base-Base interactions energy: -33.274 where: short stacking energy: -11.766 Base-Backbone interact. energy: -1.239 local terms energy: -50.669477 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: 3.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -84.124662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.124662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.124662 (E_RNA) where: Base-Base interactions energy: -33.795 where: short stacking energy: -19.518 Base-Backbone interact. energy: -0.350 local terms energy: -49.979688 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -9.961 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -1.162 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: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -80.514476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.514476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.514476 (E_RNA) where: Base-Base interactions energy: -35.574 where: short stacking energy: -26.620 Base-Backbone interact. energy: -0.214 local terms energy: -44.726222 where: bonds (distance) C4'-P energy: -10.928 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -2.620 tors. eta vs tors. theta energy: -2.434 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: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -225.722180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.722180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.722180 (E_RNA) where: Base-Base interactions energy: -144.700 where: short stacking energy: -71.759 Base-Backbone interact. energy: -0.000 local terms energy: -81.021513 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -183.828327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.828327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.828327 (E_RNA) where: Base-Base interactions energy: -115.009 where: short stacking energy: -54.217 Base-Backbone interact. energy: -0.014 local terms energy: -68.805118 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -17.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -182.996816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.996816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.996816 (E_RNA) where: Base-Base interactions energy: -117.318 where: short stacking energy: -49.868 Base-Backbone interact. energy: -0.116 local terms energy: -65.562818 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -14.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -183.469223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.469223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.469223 (E_RNA) where: Base-Base interactions energy: -113.240 where: short stacking energy: -58.119 Base-Backbone interact. energy: -0.006 local terms energy: -70.223366 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -16.389 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: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -102.747128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.747128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.747128 (E_RNA) where: Base-Base interactions energy: -44.149 where: short stacking energy: -39.723 Base-Backbone interact. energy: 0.129 local terms energy: -58.726669 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -6.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -100.486970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.486970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.486970 (E_RNA) where: Base-Base interactions energy: -41.209 where: short stacking energy: -37.564 Base-Backbone interact. energy: -0.213 local terms energy: -59.064959 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -85.783985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.783985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.783985 (E_RNA) where: Base-Base interactions energy: -30.967 where: short stacking energy: -29.351 Base-Backbone interact. energy: -0.093 local terms energy: -54.723517 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -11.819 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -4.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -98.654418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.654418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.654418 (E_RNA) where: Base-Base interactions energy: -48.037 where: short stacking energy: -29.907 Base-Backbone interact. energy: -0.102 local terms energy: -50.515392 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -4.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -82.970363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.970363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.970363 (E_RNA) where: Base-Base interactions energy: -31.947 where: short stacking energy: -30.738 Base-Backbone interact. energy: -0.251 local terms energy: -50.772573 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -3.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -71.378956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.378956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.378956 (E_RNA) where: Base-Base interactions energy: -30.362 where: short stacking energy: -30.362 Base-Backbone interact. energy: -0.005 local terms energy: -41.011887 where: bonds (distance) C4'-P energy: -10.775 bonds (distance) P-C4' energy: -8.073 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -4.924 tors. eta vs tors. theta energy: -4.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -186.148633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.148633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.148633 (E_RNA) where: Base-Base interactions energy: -117.940 where: short stacking energy: -58.976 Base-Backbone interact. energy: -0.010 local terms energy: -68.198452 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -19.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -221.032297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.032297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.032297 (E_RNA) where: Base-Base interactions energy: -143.358 where: short stacking energy: -69.674 Base-Backbone interact. energy: -0.001 local terms energy: -77.673549 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -189.760057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.760057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.760057 (E_RNA) where: Base-Base interactions energy: -127.739 where: short stacking energy: -58.328 Base-Backbone interact. energy: 1.205 local terms energy: -63.226174 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -14.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -201.000090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.000090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.000090 (E_RNA) where: Base-Base interactions energy: -130.315 where: short stacking energy: -68.736 Base-Backbone interact. energy: -0.168 local terms energy: -70.516571 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -10.851 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -100.952041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.952041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.952041 (E_RNA) where: Base-Base interactions energy: -46.682 where: short stacking energy: -41.249 Base-Backbone interact. energy: -0.171 local terms energy: -54.099181 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -11.262 flat angles P-C4'-P energy: -8.503 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: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -108.857066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.857066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.857066 (E_RNA) where: Base-Base interactions energy: -57.662 where: short stacking energy: -36.868 Base-Backbone interact. energy: -0.163 local terms energy: -51.031852 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -9.519 flat angles P-C4'-P energy: -6.555 tors. eta vs tors. theta energy: -6.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -85.650934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.650934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.650934 (E_RNA) where: Base-Base interactions energy: -31.000 where: short stacking energy: -24.929 Base-Backbone interact. energy: -0.284 local terms energy: -54.367476 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -12.433 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -88.095081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.095081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.095081 (E_RNA) where: Base-Base interactions energy: -33.719 where: short stacking energy: -30.526 Base-Backbone interact. energy: 0.962 local terms energy: -55.337917 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -8.535 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -6.956 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: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -110.068184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.068184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.068184 (E_RNA) where: Base-Base interactions energy: -57.901 where: short stacking energy: -28.924 Base-Backbone interact. energy: -0.059 local terms energy: -52.108265 where: bonds (distance) C4'-P energy: -10.427 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -2.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -73.951952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.951952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.951952 (E_RNA) where: Base-Base interactions energy: -25.785 where: short stacking energy: -25.757 Base-Backbone interact. energy: -0.521 local terms energy: -47.645796 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -10.352 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: 1.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -194.319205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.319205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.319205 (E_RNA) where: Base-Base interactions energy: -120.179 where: short stacking energy: -57.590 Base-Backbone interact. energy: -0.056 local terms energy: -74.084671 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -195.677276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.677276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.677276 (E_RNA) where: Base-Base interactions energy: -128.554 where: short stacking energy: -65.717 Base-Backbone interact. energy: -0.038 local terms energy: -67.085185 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -10.224 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -16.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -218.250016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.250016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.250016 (E_RNA) where: Base-Base interactions energy: -146.261 where: short stacking energy: -74.941 Base-Backbone interact. energy: -0.002 local terms energy: -71.987054 where: bonds (distance) C4'-P energy: -10.505 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -21.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -176.760803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.760803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.760803 (E_RNA) where: Base-Base interactions energy: -112.586 where: short stacking energy: -54.403 Base-Backbone interact. energy: 0.046 local terms energy: -64.220279 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -12.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -102.308237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.308237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.308237 (E_RNA) where: Base-Base interactions energy: -49.730 where: short stacking energy: -32.075 Base-Backbone interact. energy: -0.091 local terms energy: -52.487520 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -6.455 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: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -95.216567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.216567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.216567 (E_RNA) where: Base-Base interactions energy: -38.624 where: short stacking energy: -33.567 Base-Backbone interact. energy: -0.048 local terms energy: -56.544597 where: bonds (distance) C4'-P energy: -9.342 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: -6.468 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: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -113.402402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.402402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.402402 (E_RNA) where: Base-Base interactions energy: -49.526 where: short stacking energy: -33.764 Base-Backbone interact. energy: -0.028 local terms energy: -63.848515 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -5.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -98.246223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.246223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.246223 (E_RNA) where: Base-Base interactions energy: -43.622 where: short stacking energy: -32.307 Base-Backbone interact. energy: 0.412 local terms energy: -55.036251 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: -5.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -93.334010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.334010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.334010 (E_RNA) where: Base-Base interactions energy: -36.244 where: short stacking energy: -30.469 Base-Backbone interact. energy: -1.213 local terms energy: -55.877183 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -9.752 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -6.897 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: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -88.440436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.440436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.440436 (E_RNA) where: Base-Base interactions energy: -38.151 where: short stacking energy: -20.592 Base-Backbone interact. energy: -0.135 local terms energy: -50.154581 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -0.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -212.170460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.170460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.170460 (E_RNA) where: Base-Base interactions energy: -132.524 where: short stacking energy: -72.549 Base-Backbone interact. energy: -0.133 local terms energy: -79.512787 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -11.177 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: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -201.641887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.641887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.641887 (E_RNA) where: Base-Base interactions energy: -129.620 where: short stacking energy: -67.685 Base-Backbone interact. energy: -0.596 local terms energy: -71.425748 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -19.928 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: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -216.597773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.597773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.597773 (E_RNA) where: Base-Base interactions energy: -139.211 where: short stacking energy: -70.705 Base-Backbone interact. energy: -0.053 local terms energy: -77.333754 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -12.732 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -22.989 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: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -181.626642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.626642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.626642 (E_RNA) where: Base-Base interactions energy: -123.029 where: short stacking energy: -54.115 Base-Backbone interact. energy: -0.109 local terms energy: -58.487752 where: bonds (distance) C4'-P energy: -8.008 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -12.677 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -13.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -94.739704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.739704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.739704 (E_RNA) where: Base-Base interactions energy: -36.255 where: short stacking energy: -36.255 Base-Backbone interact. energy: 0.785 local terms energy: -59.269662 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -6.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -93.718974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.718974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.718974 (E_RNA) where: Base-Base interactions energy: -42.119 where: short stacking energy: -33.947 Base-Backbone interact. energy: -0.131 local terms energy: -51.468876 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -10.087 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -125.046084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.046084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.046084 (E_RNA) where: Base-Base interactions energy: -70.957 where: short stacking energy: -36.984 Base-Backbone interact. energy: -0.181 local terms energy: -53.907986 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: -7.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -91.234517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.234517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.234517 (E_RNA) where: Base-Base interactions energy: -40.416 where: short stacking energy: -27.182 Base-Backbone interact. energy: -0.498 local terms energy: -50.320295 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -84.744189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.744189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.744189 (E_RNA) where: Base-Base interactions energy: -28.585 where: short stacking energy: -28.585 Base-Backbone interact. energy: -0.299 local terms energy: -55.859903 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: -8.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -67.980918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.980918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.980918 (E_RNA) where: Base-Base interactions energy: -27.583 where: short stacking energy: -27.583 Base-Backbone interact. energy: -0.080 local terms energy: -40.318315 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -0.119 tors. eta vs tors. theta energy: 1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -203.728270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.728270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.728270 (E_RNA) where: Base-Base interactions energy: -135.990 where: short stacking energy: -59.004 Base-Backbone interact. energy: -0.067 local terms energy: -67.671428 where: bonds (distance) C4'-P energy: -10.195 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -215.317826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.317826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.317826 (E_RNA) where: Base-Base interactions energy: -133.680 where: short stacking energy: -68.066 Base-Backbone interact. energy: -0.036 local terms energy: -81.602086 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -22.571 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: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -200.641962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.641962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.641962 (E_RNA) where: Base-Base interactions energy: -135.037 where: short stacking energy: -54.451 Base-Backbone interact. energy: -0.123 local terms energy: -65.481129 where: bonds (distance) C4'-P energy: -11.278 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -12.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -172.975541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.975541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.975541 (E_RNA) where: Base-Base interactions energy: -108.834 where: short stacking energy: -54.260 Base-Backbone interact. energy: 0.591 local terms energy: -64.732533 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -15.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -108.169017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.169017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.169017 (E_RNA) where: Base-Base interactions energy: -38.553 where: short stacking energy: -38.553 Base-Backbone interact. energy: -0.097 local terms energy: -69.519690 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -14.856 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: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -173.057032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.057032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.057032 (E_RNA) where: Base-Base interactions energy: -113.844 where: short stacking energy: -46.755 Base-Backbone interact. energy: -0.005 local terms energy: -59.208480 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -8.349 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -76.995020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.995020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.995020 (E_RNA) where: Base-Base interactions energy: -39.491 where: short stacking energy: -23.996 Base-Backbone interact. energy: -0.438 local terms energy: -37.065472 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -7.226 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: 4.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -83.103997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.103997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.103997 (E_RNA) where: Base-Base interactions energy: -30.504 where: short stacking energy: -29.040 Base-Backbone interact. energy: -0.018 local terms energy: -52.581718 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -10.758 flat angles C4'-P-C4' energy: -10.120 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -5.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -76.207735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.207735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.207735 (E_RNA) where: Base-Base interactions energy: -27.681 where: short stacking energy: -21.737 Base-Backbone interact. energy: -0.528 local terms energy: -47.999149 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -8.292 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -2.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -76.147934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.147934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.147934 (E_RNA) where: Base-Base interactions energy: -30.121 where: short stacking energy: -22.012 Base-Backbone interact. energy: -0.266 local terms energy: -45.760731 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -0.923 tors. eta vs tors. theta energy: -1.682 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: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -224.281372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.281372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.281372 (E_RNA) where: Base-Base interactions energy: -142.112 where: short stacking energy: -71.162 Base-Backbone interact. energy: -0.037 local terms energy: -82.131885 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -200.637675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.637675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.637675 (E_RNA) where: Base-Base interactions energy: -126.565 where: short stacking energy: -70.301 Base-Backbone interact. energy: -0.159 local terms energy: -73.913649 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -11.533 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: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -195.579952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.579952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.579952 (E_RNA) where: Base-Base interactions energy: -119.259 where: short stacking energy: -58.313 Base-Backbone interact. energy: 0.731 local terms energy: -77.051591 where: bonds (distance) C4'-P energy: -11.834 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -165.240870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.240870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.240870 (E_RNA) where: Base-Base interactions energy: -98.419 where: short stacking energy: -47.574 Base-Backbone interact. energy: -0.268 local terms energy: -66.553843 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -148.619205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.619205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.619205 (E_RNA) where: Base-Base interactions energy: -92.425 where: short stacking energy: -39.424 Base-Backbone interact. energy: -0.204 local terms energy: -55.990623 where: bonds (distance) C4'-P energy: -10.836 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -6.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -91.603713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.603713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.603713 (E_RNA) where: Base-Base interactions energy: -51.707 where: short stacking energy: -28.004 Base-Backbone interact. energy: -0.368 local terms energy: -39.528807 where: bonds (distance) C4'-P energy: -9.082 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -10.906 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -2.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -91.750612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.750612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.750612 (E_RNA) where: Base-Base interactions energy: -40.914 where: short stacking energy: -36.322 Base-Backbone interact. energy: -0.120 local terms energy: -50.715987 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -11.605 flat angles C4'-P-C4' energy: -9.964 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -9.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -76.467581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.467581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.467581 (E_RNA) where: Base-Base interactions energy: -27.124 where: short stacking energy: -26.561 Base-Backbone interact. energy: -0.230 local terms energy: -49.113304 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -1.877 tors. eta vs tors. theta energy: -1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -87.286297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.286297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.286297 (E_RNA) where: Base-Base interactions energy: -32.524 where: short stacking energy: -27.250 Base-Backbone interact. energy: -0.082 local terms energy: -54.680106 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -7.982 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -8.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -82.313864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.313864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.313864 (E_RNA) where: Base-Base interactions energy: -35.817 where: short stacking energy: -22.591 Base-Backbone interact. energy: -0.139 local terms energy: -46.357471 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -10.291 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -1.573 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: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -228.041976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.041976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.041976 (E_RNA) where: Base-Base interactions energy: -144.623 where: short stacking energy: -71.208 Base-Backbone interact. energy: -0.006 local terms energy: -83.413048 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -196.330925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.330925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.330925 (E_RNA) where: Base-Base interactions energy: -125.476 where: short stacking energy: -62.936 Base-Backbone interact. energy: -0.004 local terms energy: -70.850387 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -18.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -191.688929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.688929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.688929 (E_RNA) where: Base-Base interactions energy: -122.385 where: short stacking energy: -63.374 Base-Backbone interact. energy: -0.167 local terms energy: -69.136809 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -17.369 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: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -174.864978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.864978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.864978 (E_RNA) where: Base-Base interactions energy: -110.677 where: short stacking energy: -48.707 Base-Backbone interact. energy: -0.239 local terms energy: -63.948853 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -11.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -186.777074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.777074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.777074 (E_RNA) where: Base-Base interactions energy: -121.934 where: short stacking energy: -62.464 Base-Backbone interact. energy: -0.114 local terms energy: -64.728561 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -9.321 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -13.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -85.233326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.233326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.233326 (E_RNA) where: Base-Base interactions energy: -31.772 where: short stacking energy: -32.072 Base-Backbone interact. energy: -0.021 local terms energy: -53.440195 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -5.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -108.553693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.553693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.553693 (E_RNA) where: Base-Base interactions energy: -55.475 where: short stacking energy: -32.131 Base-Backbone interact. energy: -0.220 local terms energy: -52.858928 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -7.378 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -9.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -92.100751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.100751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.100751 (E_RNA) where: Base-Base interactions energy: -43.419 where: short stacking energy: -30.554 Base-Backbone interact. energy: -0.234 local terms energy: -48.448366 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -5.815 tors. eta vs tors. theta energy: -4.850 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: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -80.799847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.799847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.799847 (E_RNA) where: Base-Base interactions energy: -33.506 where: short stacking energy: -23.102 Base-Backbone interact. energy: -0.551 local terms energy: -46.741967 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -10.427 flat angles P-C4'-P energy: -4.563 tors. eta vs tors. theta energy: -2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -77.746565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.746565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.746565 (E_RNA) where: Base-Base interactions energy: -25.926 where: short stacking energy: -19.375 Base-Backbone interact. energy: -0.187 local terms energy: -51.632853 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -3.355 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: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -224.907806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.907806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.907806 (E_RNA) where: Base-Base interactions energy: -140.437 where: short stacking energy: -69.461 Base-Backbone interact. energy: -0.609 local terms energy: -83.862256 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -24.398 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: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -190.835856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.835856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.835856 (E_RNA) where: Base-Base interactions energy: -126.062 where: short stacking energy: -61.910 Base-Backbone interact. energy: -0.031 local terms energy: -64.742605 where: bonds (distance) C4'-P energy: -11.168 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -16.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -183.294250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.294250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.294250 (E_RNA) where: Base-Base interactions energy: -109.344 where: short stacking energy: -57.659 Base-Backbone interact. energy: -0.003 local terms energy: -73.947694 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -16.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -178.086447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.086447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.086447 (E_RNA) where: Base-Base interactions energy: -109.780 where: short stacking energy: -49.860 Base-Backbone interact. energy: -1.638 local terms energy: -66.668449 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -13.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -192.264385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.264385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.264385 (E_RNA) where: Base-Base interactions energy: -121.035 where: short stacking energy: -62.370 Base-Backbone interact. energy: -0.013 local terms energy: -71.216820 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -96.769242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.769242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.769242 (E_RNA) where: Base-Base interactions energy: -26.402 where: short stacking energy: -25.916 Base-Backbone interact. energy: -0.078 local terms energy: -70.290142 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -8.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -133.065240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.065240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.065240 (E_RNA) where: Base-Base interactions energy: -80.600 where: short stacking energy: -31.756 Base-Backbone interact. energy: 0.425 local terms energy: -52.890385 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -3.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -108.740855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.740855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.740855 (E_RNA) where: Base-Base interactions energy: -63.692 where: short stacking energy: -37.751 Base-Backbone interact. energy: -0.095 local terms energy: -44.953829 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -7.953 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -80.212127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.212127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.212127 (E_RNA) where: Base-Base interactions energy: -27.689 where: short stacking energy: -27.689 Base-Backbone interact. energy: -0.280 local terms energy: -52.242930 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -12.298 flat angles P-C4'-P energy: -7.437 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: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -67.568561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.568561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.568561 (E_RNA) where: Base-Base interactions energy: -25.578 where: short stacking energy: -21.245 Base-Backbone interact. energy: -0.317 local terms energy: -41.673688 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -6.307 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: 0.784 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: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -219.486003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.486003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.486003 (E_RNA) where: Base-Base interactions energy: -143.199 where: short stacking energy: -67.593 Base-Backbone interact. energy: -0.162 local terms energy: -76.125774 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -187.561842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.561842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.561842 (E_RNA) where: Base-Base interactions energy: -125.501 where: short stacking energy: -58.308 Base-Backbone interact. energy: -0.114 local terms energy: -61.946476 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -15.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -183.014128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.014128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.014128 (E_RNA) where: Base-Base interactions energy: -108.530 where: short stacking energy: -57.353 Base-Backbone interact. energy: -0.058 local terms energy: -74.426516 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -10.963 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: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -196.497511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.497511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.497511 (E_RNA) where: Base-Base interactions energy: -126.847 where: short stacking energy: -59.772 Base-Backbone interact. energy: -0.140 local terms energy: -69.510017 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -18.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -148.075517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.075517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.075517 (E_RNA) where: Base-Base interactions energy: -92.210 where: short stacking energy: -38.377 Base-Backbone interact. energy: -1.065 local terms energy: -54.800749 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -11.736 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -3.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -119.939666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.939666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.939666 (E_RNA) where: Base-Base interactions energy: -57.109 where: short stacking energy: -37.530 Base-Backbone interact. energy: -0.169 local terms energy: -62.662164 where: bonds (distance) C4'-P energy: -11.363 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -9.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -92.821869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.821869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.821869 (E_RNA) where: Base-Base interactions energy: -34.014 where: short stacking energy: -34.014 Base-Backbone interact. energy: -0.001 local terms energy: -58.806150 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -100.379032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.379032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.379032 (E_RNA) where: Base-Base interactions energy: -42.651 where: short stacking energy: -31.293 Base-Backbone interact. energy: -0.235 local terms energy: -57.492783 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -7.772 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: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -72.382208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.382208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.382208 (E_RNA) where: Base-Base interactions energy: -27.608 where: short stacking energy: -27.608 Base-Backbone interact. energy: 0.206 local terms energy: -44.980365 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -9.412 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: 1.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -68.828634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.828634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.828634 (E_RNA) where: Base-Base interactions energy: -26.874 where: short stacking energy: -15.054 Base-Backbone interact. energy: -0.155 local terms energy: -41.798827 where: bonds (distance) C4'-P energy: -7.155 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -9.129 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: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -220.026311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.026311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.026311 (E_RNA) where: Base-Base interactions energy: -141.859 where: short stacking energy: -69.582 Base-Backbone interact. energy: 0.004 local terms energy: -78.171220 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -20.294 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: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -188.092196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.092196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.092196 (E_RNA) where: Base-Base interactions energy: -122.757 where: short stacking energy: -57.066 Base-Backbone interact. energy: -0.113 local terms energy: -65.222320 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -7.369 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: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -200.560707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.560707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.560707 (E_RNA) where: Base-Base interactions energy: -128.577 where: short stacking energy: -61.754 Base-Backbone interact. energy: -0.001 local terms energy: -71.983258 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -187.995544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.995544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.995544 (E_RNA) where: Base-Base interactions energy: -117.077 where: short stacking energy: -59.146 Base-Backbone interact. energy: -0.005 local terms energy: -70.913317 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -16.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -180.240063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.240063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.240063 (E_RNA) where: Base-Base interactions energy: -112.931 where: short stacking energy: -52.081 Base-Backbone interact. energy: -0.131 local terms energy: -67.178435 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -11.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -95.798376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.798376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.798376 (E_RNA) where: Base-Base interactions energy: -32.471 where: short stacking energy: -28.514 Base-Backbone interact. energy: -0.130 local terms energy: -63.197178 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -4.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -91.022110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.022110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.022110 (E_RNA) where: Base-Base interactions energy: -47.233 where: short stacking energy: -31.140 Base-Backbone interact. energy: 0.514 local terms energy: -44.302449 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -11.059 flat angles P-C4'-P energy: -3.282 tors. eta vs tors. theta energy: -4.405 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: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -88.259107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.259107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.259107 (E_RNA) where: Base-Base interactions energy: -36.464 where: short stacking energy: -35.767 Base-Backbone interact. energy: 0.593 local terms energy: -52.388316 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -0.262 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: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -78.513720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.513720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.513720 (E_RNA) where: Base-Base interactions energy: -37.196 where: short stacking energy: -25.749 Base-Backbone interact. energy: -0.421 local terms energy: -40.896004 where: bonds (distance) C4'-P energy: -7.739 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -7.788 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -5.490 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: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -96.341591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.341591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.341591 (E_RNA) where: Base-Base interactions energy: -45.146 where: short stacking energy: -23.690 Base-Backbone interact. energy: 0.625 local terms energy: -51.820827 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -5.047 tors. eta vs tors. theta energy: -6.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -227.372678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.372678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.372678 (E_RNA) where: Base-Base interactions energy: -146.258 where: short stacking energy: -71.180 Base-Backbone interact. energy: -0.004 local terms energy: -81.111149 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -9.799 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: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -209.920829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.920829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.920829 (E_RNA) where: Base-Base interactions energy: -138.453 where: short stacking energy: -61.694 Base-Backbone interact. energy: -0.360 local terms energy: -71.107631 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -184.025394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.025394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.025394 (E_RNA) where: Base-Base interactions energy: -116.292 where: short stacking energy: -52.126 Base-Backbone interact. energy: -0.005 local terms energy: -67.728186 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -11.959 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -13.205 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: 159 Temperature: 1.050000 Total energy: -177.115475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.115475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.115475 (E_RNA) where: Base-Base interactions energy: -108.731 where: short stacking energy: -41.517 Base-Backbone interact. energy: -0.023 local terms energy: -68.361279 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -11.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -176.279093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.279093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.279093 (E_RNA) where: Base-Base interactions energy: -114.211 where: short stacking energy: -59.758 Base-Backbone interact. energy: -0.004 local terms energy: -62.064218 where: bonds (distance) C4'-P energy: -9.721 bonds (distance) P-C4' energy: -11.382 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -6.089 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: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -89.546103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.546103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.546103 (E_RNA) where: Base-Base interactions energy: -43.932 where: short stacking energy: -26.464 Base-Backbone interact. energy: -0.427 local terms energy: -45.186626 where: bonds (distance) C4'-P energy: -9.752 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -4.709 tors. eta vs tors. theta energy: 1.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -93.859505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.859505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.859505 (E_RNA) where: Base-Base interactions energy: -45.083 where: short stacking energy: -30.908 Base-Backbone interact. energy: -0.086 local terms energy: -48.690027 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -12.223 flat angles P-C4'-P energy: -2.791 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -79.786335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.786335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.786335 (E_RNA) where: Base-Base interactions energy: -24.614 where: short stacking energy: -24.614 Base-Backbone interact. energy: -0.010 local terms energy: -55.162278 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -4.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -76.384637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.384637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.384637 (E_RNA) where: Base-Base interactions energy: -23.836 where: short stacking energy: -19.875 Base-Backbone interact. energy: -0.095 local terms energy: -52.453264 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: 2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -70.182745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.182745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.182745 (E_RNA) where: Base-Base interactions energy: -28.722 where: short stacking energy: -27.210 Base-Backbone interact. energy: -0.458 local terms energy: -41.002920 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -10.710 flat angles C4'-P-C4' energy: -12.546 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: -2.151 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: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -225.435351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.435351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.435351 (E_RNA) where: Base-Base interactions energy: -142.914 where: short stacking energy: -73.499 Base-Backbone interact. energy: -0.005 local terms energy: -82.516249 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -12.565 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: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -206.868539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.868539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.868539 (E_RNA) where: Base-Base interactions energy: -129.927 where: short stacking energy: -66.408 Base-Backbone interact. energy: -0.305 local terms energy: -76.637377 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -10.061 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: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -170.323660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.323660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.323660 (E_RNA) where: Base-Base interactions energy: -107.242 where: short stacking energy: -49.969 Base-Backbone interact. energy: -0.559 local terms energy: -62.522973 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -7.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -156.555183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.555183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.555183 (E_RNA) where: Base-Base interactions energy: -87.006 where: short stacking energy: -47.911 Base-Backbone interact. energy: -0.177 local terms energy: -69.371870 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -12.764 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: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -184.474166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.474166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.474166 (E_RNA) where: Base-Base interactions energy: -113.464 where: short stacking energy: -57.884 Base-Backbone interact. energy: -0.091 local terms energy: -70.919461 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -13.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -100.599305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.599305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.599305 (E_RNA) where: Base-Base interactions energy: -37.646 where: short stacking energy: -30.575 Base-Backbone interact. energy: -0.283 local terms energy: -62.671075 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -12.494 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -9.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -103.663266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.663266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.663266 (E_RNA) where: Base-Base interactions energy: -44.638 where: short stacking energy: -32.506 Base-Backbone interact. energy: -0.194 local terms energy: -58.831596 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -7.421 flat angles P-C4'-P energy: -10.737 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: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -93.141444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.141444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.141444 (E_RNA) where: Base-Base interactions energy: -46.514 where: short stacking energy: -26.071 Base-Backbone interact. energy: -0.207 local terms energy: -46.420882 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -7.961 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -86.024669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.024669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.024669 (E_RNA) where: Base-Base interactions energy: -29.716 where: short stacking energy: -29.716 Base-Backbone interact. energy: -0.275 local terms energy: -56.033302 where: bonds (distance) C4'-P energy: -10.451 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -75.421137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.421137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.421137 (E_RNA) where: Base-Base interactions energy: -24.950 where: short stacking energy: -24.950 Base-Backbone interact. energy: -0.895 local terms energy: -49.575792 where: bonds (distance) C4'-P energy: -11.236 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -2.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -229.955479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.955479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.955479 (E_RNA) where: Base-Base interactions energy: -144.692 where: short stacking energy: -74.701 Base-Backbone interact. energy: -0.040 local terms energy: -85.223689 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -24.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -223.813895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.813895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.813895 (E_RNA) where: Base-Base interactions energy: -149.024 where: short stacking energy: -75.191 Base-Backbone interact. energy: -0.009 local terms energy: -74.780370 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -181.097196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.097196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.097196 (E_RNA) where: Base-Base interactions energy: -121.108 where: short stacking energy: -52.338 Base-Backbone interact. energy: -0.491 local terms energy: -59.498573 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -10.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -158.166840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.166840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.166840 (E_RNA) where: Base-Base interactions energy: -94.274 where: short stacking energy: -43.027 Base-Backbone interact. energy: -0.173 local terms energy: -63.720104 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -11.056 flat angles C4'-P-C4' energy: -10.103 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -14.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -169.088878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.088878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.088878 (E_RNA) where: Base-Base interactions energy: -103.382 where: short stacking energy: -47.850 Base-Backbone interact. energy: -0.643 local terms energy: -65.063427 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -11.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -106.614496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.614496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.614496 (E_RNA) where: Base-Base interactions energy: -54.577 where: short stacking energy: -34.166 Base-Backbone interact. energy: -0.245 local terms energy: -51.792445 where: bonds (distance) C4'-P energy: -8.675 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -9.681 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -84.875657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.875657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.875657 (E_RNA) where: Base-Base interactions energy: -35.860 where: short stacking energy: -35.860 Base-Backbone interact. energy: -0.107 local terms energy: -48.908575 where: bonds (distance) C4'-P energy: -9.640 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -7.527 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -6.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -89.088208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.088208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.088208 (E_RNA) where: Base-Base interactions energy: -46.029 where: short stacking energy: -27.599 Base-Backbone interact. energy: -0.631 local terms energy: -42.428053 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -8.243 flat angles P-C4'-P energy: -1.928 tors. eta vs tors. theta energy: -1.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -87.381794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.381794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.381794 (E_RNA) where: Base-Base interactions energy: -32.993 where: short stacking energy: -32.972 Base-Backbone interact. energy: -0.766 local terms energy: -53.623125 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -11.780 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -5.726 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: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -84.202543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.202543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.202543 (E_RNA) where: Base-Base interactions energy: -28.602 where: short stacking energy: -28.602 Base-Backbone interact. energy: -0.197 local terms energy: -55.403701 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -9.487 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -3.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -226.867363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.867363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.867363 (E_RNA) where: Base-Base interactions energy: -144.602 where: short stacking energy: -71.637 Base-Backbone interact. energy: -0.000 local terms energy: -82.265548 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -220.193979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.193979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.193979 (E_RNA) where: Base-Base interactions energy: -146.506 where: short stacking energy: -77.478 Base-Backbone interact. energy: -0.005 local terms energy: -73.682662 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -12.838 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -22.183 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: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -159.483425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.483425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.483425 (E_RNA) where: Base-Base interactions energy: -90.815 where: short stacking energy: -47.946 Base-Backbone interact. energy: -0.001 local terms energy: -68.666483 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -14.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -172.942809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.942809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.942809 (E_RNA) where: Base-Base interactions energy: -110.087 where: short stacking energy: -55.216 Base-Backbone interact. energy: -0.262 local terms energy: -62.593437 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -10.732 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -12.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -182.429835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.429835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.429835 (E_RNA) where: Base-Base interactions energy: -114.730 where: short stacking energy: -56.722 Base-Backbone interact. energy: -0.382 local terms energy: -67.318519 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -12.238 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -88.227713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.227713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.227713 (E_RNA) where: Base-Base interactions energy: -42.358 where: short stacking energy: -28.190 Base-Backbone interact. energy: -0.531 local terms energy: -45.338253 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -10.409 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -0.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -91.333556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.333556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.333556 (E_RNA) where: Base-Base interactions energy: -48.764 where: short stacking energy: -33.012 Base-Backbone interact. energy: 0.679 local terms energy: -43.248829 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -11.564 flat angles C4'-P-C4' energy: -5.242 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -88.233625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.233625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.233625 (E_RNA) where: Base-Base interactions energy: -36.182 where: short stacking energy: -28.922 Base-Backbone interact. energy: -0.009 local terms energy: -52.042597 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -11.003 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -2.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -70.596644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.596644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.596644 (E_RNA) where: Base-Base interactions energy: -23.967 where: short stacking energy: -23.610 Base-Backbone interact. energy: -0.126 local terms energy: -46.504091 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -7.056 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: 3.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -77.311410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.311410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.311410 (E_RNA) where: Base-Base interactions energy: -28.835 where: short stacking energy: -28.835 Base-Backbone interact. energy: 2.405 local terms energy: -50.881609 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -12.446 flat angles C4'-P-C4' energy: -9.009 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -8.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -228.566499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.566499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.566499 (E_RNA) where: Base-Base interactions energy: -151.422 where: short stacking energy: -70.725 Base-Backbone interact. energy: -0.001 local terms energy: -77.143544 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -11.930 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -19.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -214.476882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.476882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.476882 (E_RNA) where: Base-Base interactions energy: -135.967 where: short stacking energy: -63.630 Base-Backbone interact. energy: -0.007 local terms energy: -78.502745 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -179.398692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.398692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.398692 (E_RNA) where: Base-Base interactions energy: -117.214 where: short stacking energy: -50.024 Base-Backbone interact. energy: -0.015 local terms energy: -62.169116 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -9.646 flat angles P-C4'-P energy: -10.320 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: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -169.007919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.007919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.007919 (E_RNA) where: Base-Base interactions energy: -107.162 where: short stacking energy: -46.722 Base-Backbone interact. energy: -0.628 local terms energy: -61.217299 where: bonds (distance) C4'-P energy: -10.117 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -11.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -175.479616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.479616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.479616 (E_RNA) where: Base-Base interactions energy: -107.534 where: short stacking energy: -49.556 Base-Backbone interact. energy: -0.911 local terms energy: -67.034934 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -12.023 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: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -96.679760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.679760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.679760 (E_RNA) where: Base-Base interactions energy: -53.667 where: short stacking energy: -45.972 Base-Backbone interact. energy: 0.793 local terms energy: -43.806127 where: bonds (distance) C4'-P energy: -10.723 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -5.460 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -4.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -109.800346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.800346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.800346 (E_RNA) where: Base-Base interactions energy: -49.581 where: short stacking energy: -28.617 Base-Backbone interact. energy: 0.012 local terms energy: -60.230695 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -5.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -76.222797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.222797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.222797 (E_RNA) where: Base-Base interactions energy: -29.277 where: short stacking energy: -29.277 Base-Backbone interact. energy: -0.221 local terms energy: -46.724654 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -11.715 flat angles C4'-P-C4' energy: -11.026 flat angles P-C4'-P energy: -4.182 tors. eta vs tors. theta energy: -3.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -84.239104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.239104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.239104 (E_RNA) where: Base-Base interactions energy: -29.701 where: short stacking energy: -25.124 Base-Backbone interact. energy: -0.032 local terms energy: -54.505704 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -6.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -72.033329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.033329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.033329 (E_RNA) where: Base-Base interactions energy: -24.613 where: short stacking energy: -24.613 Base-Backbone interact. energy: -0.392 local terms energy: -47.029032 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -11.311 flat angles P-C4'-P energy: -4.153 tors. eta vs tors. theta energy: -1.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -226.189690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.189690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.189690 (E_RNA) where: Base-Base interactions energy: -146.824 where: short stacking energy: -74.194 Base-Backbone interact. energy: -0.003 local terms energy: -79.362426 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -20.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -226.250612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.250612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.250612 (E_RNA) where: Base-Base interactions energy: -143.530 where: short stacking energy: -74.458 Base-Backbone interact. energy: -0.576 local terms energy: -82.144847 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -177.241609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.241609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.241609 (E_RNA) where: Base-Base interactions energy: -114.258 where: short stacking energy: -49.513 Base-Backbone interact. energy: -0.550 local terms energy: -62.433963 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -11.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -164.368937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.368937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.368937 (E_RNA) where: Base-Base interactions energy: -97.297 where: short stacking energy: -46.754 Base-Backbone interact. energy: -0.112 local terms energy: -66.960176 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -13.098 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: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -162.232351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.232351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.232351 (E_RNA) where: Base-Base interactions energy: -99.954 where: short stacking energy: -46.106 Base-Backbone interact. energy: -0.906 local terms energy: -61.373033 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -4.716 tors. eta vs tors. theta energy: -10.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -85.140867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.140867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.140867 (E_RNA) where: Base-Base interactions energy: -30.311 where: short stacking energy: -30.311 Base-Backbone interact. energy: -0.166 local terms energy: -54.663513 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -97.583187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.583187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.583187 (E_RNA) where: Base-Base interactions energy: -43.087 where: short stacking energy: -43.087 Base-Backbone interact. energy: 0.766 local terms energy: -55.262018 where: bonds (distance) C4'-P energy: -9.566 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -8.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -82.999089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.999089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.999089 (E_RNA) where: Base-Base interactions energy: -28.066 where: short stacking energy: -25.912 Base-Backbone interact. energy: -0.183 local terms energy: -54.750390 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: 0.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -79.592351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.592351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.592351 (E_RNA) where: Base-Base interactions energy: -33.418 where: short stacking energy: -33.418 Base-Backbone interact. energy: -0.022 local terms energy: -46.152658 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -10.765 flat angles C4'-P-C4' energy: -10.752 flat angles P-C4'-P energy: -5.296 tors. eta vs tors. theta energy: -6.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -65.936057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.936057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.936057 (E_RNA) where: Base-Base interactions energy: -15.908 where: short stacking energy: -14.299 Base-Backbone interact. energy: -1.361 local terms energy: -48.667036 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -10.958 flat angles P-C4'-P energy: -7.956 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: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -222.976858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.976858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.976858 (E_RNA) where: Base-Base interactions energy: -144.968 where: short stacking energy: -66.827 Base-Backbone interact. energy: -0.003 local terms energy: -78.005086 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -20.932 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: 165 Temperature: 0.950000 Total energy: -221.257629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.257629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.257629 (E_RNA) where: Base-Base interactions energy: -145.021 where: short stacking energy: -70.624 Base-Backbone interact. energy: -0.001 local terms energy: -76.235896 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -20.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -178.755817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.755817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.755817 (E_RNA) where: Base-Base interactions energy: -112.691 where: short stacking energy: -52.734 Base-Backbone interact. energy: 0.631 local terms energy: -66.696334 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -16.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -182.331649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.331649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.331649 (E_RNA) where: Base-Base interactions energy: -119.585 where: short stacking energy: -56.375 Base-Backbone interact. energy: -0.197 local terms energy: -62.549201 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -10.523 flat angles P-C4'-P energy: -4.983 tors. eta vs tors. theta energy: -16.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -165.997712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.997712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.997712 (E_RNA) where: Base-Base interactions energy: -105.099 where: short stacking energy: -46.975 Base-Backbone interact. energy: -0.006 local terms energy: -60.892625 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -10.981 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -12.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -105.388314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.388314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.388314 (E_RNA) where: Base-Base interactions energy: -38.964 where: short stacking energy: -34.354 Base-Backbone interact. energy: -0.030 local terms energy: -66.394457 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -8.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -99.396141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.396141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.396141 (E_RNA) where: Base-Base interactions energy: -40.816 where: short stacking energy: -40.816 Base-Backbone interact. energy: -0.079 local terms energy: -58.501427 where: bonds (distance) C4'-P energy: -9.722 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -8.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -88.936356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.936356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.936356 (E_RNA) where: Base-Base interactions energy: -32.631 where: short stacking energy: -32.631 Base-Backbone interact. energy: -0.112 local terms energy: -56.193320 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -12.576 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -74.118497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.118497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.118497 (E_RNA) where: Base-Base interactions energy: -28.378 where: short stacking energy: -28.378 Base-Backbone interact. energy: -0.109 local terms energy: -45.631191 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -2.648 tors. eta vs tors. theta energy: -1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -73.818497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.818497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.818497 (E_RNA) where: Base-Base interactions energy: -20.819 where: short stacking energy: -20.819 Base-Backbone interact. energy: -0.102 local terms energy: -52.897497 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -12.217 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -3.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -229.847491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.847491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.847491 (E_RNA) where: Base-Base interactions energy: -151.675 where: short stacking energy: -76.057 Base-Backbone interact. energy: -0.002 local terms energy: -78.169654 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -20.540 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: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -227.431650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.431650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.431650 (E_RNA) where: Base-Base interactions energy: -153.029 where: short stacking energy: -70.466 Base-Backbone interact. energy: 1.868 local terms energy: -76.270843 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -17.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -187.562204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.562204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.562204 (E_RNA) where: Base-Base interactions energy: -110.969 where: short stacking energy: -60.968 Base-Backbone interact. energy: -0.046 local terms energy: -76.546971 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -168.223029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.223029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.223029 (E_RNA) where: Base-Base interactions energy: -93.239 where: short stacking energy: -39.963 Base-Backbone interact. energy: -0.777 local terms energy: -74.207072 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -12.695 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: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -162.940501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.940501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.940501 (E_RNA) where: Base-Base interactions energy: -100.987 where: short stacking energy: -45.609 Base-Backbone interact. energy: -0.019 local terms energy: -61.934344 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -12.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -103.398098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.398098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.398098 (E_RNA) where: Base-Base interactions energy: -51.429 where: short stacking energy: -47.152 Base-Backbone interact. energy: -1.388 local terms energy: -50.580926 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -9.361 flat angles P-C4'-P energy: -3.133 tors. eta vs tors. theta energy: -8.109 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: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -90.403671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.403671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.403671 (E_RNA) where: Base-Base interactions energy: -29.305 where: short stacking energy: -28.773 Base-Backbone interact. energy: -0.169 local terms energy: -60.928962 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -8.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -96.289424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.289424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.289424 (E_RNA) where: Base-Base interactions energy: -41.341 where: short stacking energy: -27.718 Base-Backbone interact. energy: -0.015 local terms energy: -54.933266 where: bonds (distance) C4'-P energy: -11.432 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -8.054 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -9.190 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: 166 Temperature: 1.300000 Total energy: -76.585883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.585883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.585883 (E_RNA) where: Base-Base interactions energy: -28.691 where: short stacking energy: -23.134 Base-Backbone interact. energy: -0.344 local terms energy: -47.551408 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -10.843 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -3.666 tors. eta vs tors. theta energy: -1.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -74.033838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.033838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.033838 (E_RNA) where: Base-Base interactions energy: -23.754 where: short stacking energy: -24.213 Base-Backbone interact. energy: -0.944 local terms energy: -49.335920 where: bonds (distance) C4'-P energy: -10.357 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -3.786 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: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -227.438064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.438064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.438064 (E_RNA) where: Base-Base interactions energy: -148.922 where: short stacking energy: -71.521 Base-Backbone interact. energy: -0.403 local terms energy: -78.113701 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -220.513053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.513053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.513053 (E_RNA) where: Base-Base interactions energy: -142.232 where: short stacking energy: -61.827 Base-Backbone interact. energy: -0.006 local terms energy: -78.274729 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -178.866594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.866594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.866594 (E_RNA) where: Base-Base interactions energy: -111.291 where: short stacking energy: -49.288 Base-Backbone interact. energy: -0.139 local terms energy: -67.436448 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -11.523 flat angles P-C4'-P energy: -11.663 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: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -152.603458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.603458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.603458 (E_RNA) where: Base-Base interactions energy: -89.585 where: short stacking energy: -46.043 Base-Backbone interact. energy: -0.306 local terms energy: -62.712453 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -12.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -174.458361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.458361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.458361 (E_RNA) where: Base-Base interactions energy: -108.696 where: short stacking energy: -53.394 Base-Backbone interact. energy: -0.943 local terms energy: -64.819022 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -12.967 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: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -100.634354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.634354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.634354 (E_RNA) where: Base-Base interactions energy: -58.021 where: short stacking energy: -27.257 Base-Backbone interact. energy: -0.342 local terms energy: -42.271209 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -1.948 flat angles P-C4'-P energy: -13.794 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: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -85.835737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.835737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.835737 (E_RNA) where: Base-Base interactions energy: -33.046 where: short stacking energy: -33.046 Base-Backbone interact. energy: -0.096 local terms energy: -52.693588 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -12.674 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -5.435 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: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -76.447834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.447834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.447834 (E_RNA) where: Base-Base interactions energy: -31.654 where: short stacking energy: -16.324 Base-Backbone interact. energy: -0.319 local terms energy: -44.475600 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -1.721 tors. eta vs tors. theta energy: 0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -77.894171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.894171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.894171 (E_RNA) where: Base-Base interactions energy: -29.096 where: short stacking energy: -26.199 Base-Backbone interact. energy: -0.637 local terms energy: -48.160935 where: bonds (distance) C4'-P energy: -9.056 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -11.157 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -73.218129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.218129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.218129 (E_RNA) where: Base-Base interactions energy: -26.132 where: short stacking energy: -20.303 Base-Backbone interact. energy: -0.107 local terms energy: -46.979135 where: bonds (distance) C4'-P energy: -10.584 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -10.417 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -0.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -229.341877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.341877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.341877 (E_RNA) where: Base-Base interactions energy: -147.951 where: short stacking energy: -69.006 Base-Backbone interact. energy: -0.554 local terms energy: -80.836844 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -217.652339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.652339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.652339 (E_RNA) where: Base-Base interactions energy: -144.765 where: short stacking energy: -62.186 Base-Backbone interact. energy: -0.047 local terms energy: -72.839415 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -16.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -171.575303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.575303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.575303 (E_RNA) where: Base-Base interactions energy: -103.145 where: short stacking energy: -55.303 Base-Backbone interact. energy: -0.022 local terms energy: -68.408549 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -11.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -178.346443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.346443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.346443 (E_RNA) where: Base-Base interactions energy: -113.594 where: short stacking energy: -45.497 Base-Backbone interact. energy: -0.290 local terms energy: -64.462194 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -15.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -169.282225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.282225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.282225 (E_RNA) where: Base-Base interactions energy: -103.771 where: short stacking energy: -49.132 Base-Backbone interact. energy: 0.403 local terms energy: -65.914054 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -11.424 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -13.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -100.346301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.346301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.346301 (E_RNA) where: Base-Base interactions energy: -36.979 where: short stacking energy: -30.731 Base-Backbone interact. energy: -0.003 local terms energy: -63.364480 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -9.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -86.615266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.615266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.615266 (E_RNA) where: Base-Base interactions energy: -30.583 where: short stacking energy: -29.433 Base-Backbone interact. energy: -0.071 local terms energy: -55.961473 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -4.532 tors. eta vs tors. theta energy: -7.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -88.223972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.223972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.223972 (E_RNA) where: Base-Base interactions energy: -36.868 where: short stacking energy: -26.158 Base-Backbone interact. energy: -0.635 local terms energy: -50.720998 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -10.781 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -9.819 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: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -75.851595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.851595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.851595 (E_RNA) where: Base-Base interactions energy: -28.813 where: short stacking energy: -21.082 Base-Backbone interact. energy: -0.246 local terms energy: -46.792102 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -4.999 tors. eta vs tors. theta energy: 2.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -73.299362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.299362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.299362 (E_RNA) where: Base-Base interactions energy: -28.001 where: short stacking energy: -22.029 Base-Backbone interact. energy: -0.766 local terms energy: -44.532439 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -7.029 tors. eta vs tors. theta energy: 2.858 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: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -228.255069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.255069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.255069 (E_RNA) where: Base-Base interactions energy: -146.931 where: short stacking energy: -69.802 Base-Backbone interact. energy: -1.058 local terms energy: -80.265892 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -11.289 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -21.393 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: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -225.175160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.175160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.175160 (E_RNA) where: Base-Base interactions energy: -144.283 where: short stacking energy: -66.663 Base-Backbone interact. energy: -0.288 local terms energy: -80.604527 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -13.103 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: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -180.257194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.257194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.257194 (E_RNA) where: Base-Base interactions energy: -114.245 where: short stacking energy: -58.471 Base-Backbone interact. energy: -0.025 local terms energy: -65.987455 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -6.052 tors. eta vs tors. theta energy: -16.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -171.591972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.591972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.591972 (E_RNA) where: Base-Base interactions energy: -105.076 where: short stacking energy: -49.977 Base-Backbone interact. energy: 0.250 local terms energy: -66.765837 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -10.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -171.065454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.065454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.065454 (E_RNA) where: Base-Base interactions energy: -106.149 where: short stacking energy: -51.426 Base-Backbone interact. energy: -0.048 local terms energy: -64.868984 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -11.596 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -105.222756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.222756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.222756 (E_RNA) where: Base-Base interactions energy: -46.551 where: short stacking energy: -45.470 Base-Backbone interact. energy: 1.299 local terms energy: -59.971457 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -11.109 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -12.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -89.470104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.470104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.470104 (E_RNA) where: Base-Base interactions energy: -30.072 where: short stacking energy: -30.072 Base-Backbone interact. energy: -0.082 local terms energy: -59.316366 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -11.406 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -10.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -130.353045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.353045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.353045 (E_RNA) where: Base-Base interactions energy: -77.892 where: short stacking energy: -30.346 Base-Backbone interact. energy: -0.353 local terms energy: -52.107476 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -1.347 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: 169 Temperature: 1.300000 Total energy: -73.869787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.869787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.869787 (E_RNA) where: Base-Base interactions energy: -23.482 where: short stacking energy: -14.092 Base-Backbone interact. energy: -0.093 local terms energy: -50.294954 where: bonds (distance) C4'-P energy: -9.231 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: 1.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -80.354716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.354716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.354716 (E_RNA) where: Base-Base interactions energy: -31.658 where: short stacking energy: -25.668 Base-Backbone interact. energy: 1.553 local terms energy: -50.249414 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -11.893 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -2.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -235.538192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.538192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.538192 (E_RNA) where: Base-Base interactions energy: -150.868 where: short stacking energy: -76.513 Base-Backbone interact. energy: -0.041 local terms energy: -84.629518 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -13.272 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: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -223.404733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.404733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.404733 (E_RNA) where: Base-Base interactions energy: -141.247 where: short stacking energy: -72.504 Base-Backbone interact. energy: -0.001 local terms energy: -82.156657 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -187.462323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.462323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.462323 (E_RNA) where: Base-Base interactions energy: -116.843 where: short stacking energy: -61.041 Base-Backbone interact. energy: 0.326 local terms energy: -70.945567 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -8.837 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: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -180.442893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.442893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.442893 (E_RNA) where: Base-Base interactions energy: -110.632 where: short stacking energy: -45.519 Base-Backbone interact. energy: -0.091 local terms energy: -69.719161 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -9.831 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -13.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -138.333190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.333190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.333190 (E_RNA) where: Base-Base interactions energy: -88.508 where: short stacking energy: -33.635 Base-Backbone interact. energy: -0.189 local terms energy: -49.636709 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -12.402 flat angles C4'-P-C4' energy: -10.822 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -1.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -94.446115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.446115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.446115 (E_RNA) where: Base-Base interactions energy: -40.259 where: short stacking energy: -38.887 Base-Backbone interact. energy: -0.041 local terms energy: -54.146428 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -5.007 tors. eta vs tors. theta energy: -4.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -160.577586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.577586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.577586 (E_RNA) where: Base-Base interactions energy: -105.975 where: short stacking energy: -50.839 Base-Backbone interact. energy: -0.075 local terms energy: -54.527225 where: bonds (distance) C4'-P energy: -6.653 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -11.603 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -91.734896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.734896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.734896 (E_RNA) where: Base-Base interactions energy: -41.803 where: short stacking energy: -37.572 Base-Backbone interact. energy: -0.457 local terms energy: -49.473987 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -4.574 tors. eta vs tors. theta energy: -6.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -85.628003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.628003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.628003 (E_RNA) where: Base-Base interactions energy: -37.392 where: short stacking energy: -36.573 Base-Backbone interact. energy: -0.077 local terms energy: -48.159062 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -7.701 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -1.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -77.640427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.640427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.640427 (E_RNA) where: Base-Base interactions energy: -23.850 where: short stacking energy: -20.755 Base-Backbone interact. energy: -0.141 local terms energy: -53.649604 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -9.616 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -233.167808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.167808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.167808 (E_RNA) where: Base-Base interactions energy: -150.369 where: short stacking energy: -73.770 Base-Backbone interact. energy: -0.001 local terms energy: -82.798405 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -226.113875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.113875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.113875 (E_RNA) where: Base-Base interactions energy: -147.586 where: short stacking energy: -65.863 Base-Backbone interact. energy: -0.273 local terms energy: -78.254707 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -11.131 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: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -182.530148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.530148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.530148 (E_RNA) where: Base-Base interactions energy: -120.180 where: short stacking energy: -55.015 Base-Backbone interact. energy: -0.214 local terms energy: -62.136585 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -12.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -182.821444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.821444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.821444 (E_RNA) where: Base-Base interactions energy: -113.970 where: short stacking energy: -59.327 Base-Backbone interact. energy: -0.089 local terms energy: -68.762405 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -14.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -156.572545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.572545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.572545 (E_RNA) where: Base-Base interactions energy: -86.094 where: short stacking energy: -47.799 Base-Backbone interact. energy: 0.059 local terms energy: -70.538274 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -12.818 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: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -175.708976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.708976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.708976 (E_RNA) where: Base-Base interactions energy: -110.471 where: short stacking energy: -56.916 Base-Backbone interact. energy: -0.005 local terms energy: -65.232506 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: -12.418 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: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -88.029023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.029023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.029023 (E_RNA) where: Base-Base interactions energy: -37.132 where: short stacking energy: -37.132 Base-Backbone interact. energy: -0.419 local terms energy: -50.478349 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -3.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -80.645779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.645779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.645779 (E_RNA) where: Base-Base interactions energy: -32.465 where: short stacking energy: -20.497 Base-Backbone interact. energy: -0.091 local terms energy: -48.089841 where: bonds (distance) C4'-P energy: -8.067 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: 0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -75.975824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.975824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.975824 (E_RNA) where: Base-Base interactions energy: -32.862 where: short stacking energy: -24.659 Base-Backbone interact. energy: -0.126 local terms energy: -42.987559 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: -1.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -76.832282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.832282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.832282 (E_RNA) where: Base-Base interactions energy: -24.473 where: short stacking energy: -16.189 Base-Backbone interact. energy: -0.079 local terms energy: -52.280485 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -236.809233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.809233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.809233 (E_RNA) where: Base-Base interactions energy: -151.198 where: short stacking energy: -75.224 Base-Backbone interact. energy: -0.003 local terms energy: -85.608266 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -23.418 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: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -224.256802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.256802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.256802 (E_RNA) where: Base-Base interactions energy: -145.171 where: short stacking energy: -73.612 Base-Backbone interact. energy: 0.326 local terms energy: -79.411650 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -189.531287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.531287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.531287 (E_RNA) where: Base-Base interactions energy: -114.037 where: short stacking energy: -59.068 Base-Backbone interact. energy: -0.152 local terms energy: -75.341942 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -182.929792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.929792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.929792 (E_RNA) where: Base-Base interactions energy: -113.490 where: short stacking energy: -55.475 Base-Backbone interact. energy: -0.029 local terms energy: -69.410857 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -190.691202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.691202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.691202 (E_RNA) where: Base-Base interactions energy: -130.699 where: short stacking energy: -51.204 Base-Backbone interact. energy: -0.302 local terms energy: -59.690330 where: bonds (distance) C4'-P energy: -9.769 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -11.495 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -13.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -123.111102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.111102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.111102 (E_RNA) where: Base-Base interactions energy: -60.775 where: short stacking energy: -48.007 Base-Backbone interact. energy: -0.112 local terms energy: -62.224187 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -9.794 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: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -119.945941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.945941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.945941 (E_RNA) where: Base-Base interactions energy: -67.076 where: short stacking energy: -29.187 Base-Backbone interact. energy: -0.915 local terms energy: -51.954874 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -10.416 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -1.948 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: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -105.775853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.775853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.775853 (E_RNA) where: Base-Base interactions energy: -46.209 where: short stacking energy: -45.004 Base-Backbone interact. energy: -0.092 local terms energy: -59.474843 where: bonds (distance) C4'-P energy: -10.704 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -11.533 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -10.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -78.317752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.317752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.317752 (E_RNA) where: Base-Base interactions energy: -31.839 where: short stacking energy: -20.142 Base-Backbone interact. energy: -0.415 local terms energy: -46.064243 where: bonds (distance) C4'-P energy: -6.142 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -6.087 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -78.941845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.941845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.941845 (E_RNA) where: Base-Base interactions energy: -28.751 where: short stacking energy: -23.661 Base-Backbone interact. energy: 0.113 local terms energy: -50.303791 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -10.489 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -229.878482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.878482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.878482 (E_RNA) where: Base-Base interactions energy: -149.969 where: short stacking energy: -72.620 Base-Backbone interact. energy: -0.157 local terms energy: -79.752416 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -185.592578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.592578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.592578 (E_RNA) where: Base-Base interactions energy: -119.359 where: short stacking energy: -48.199 Base-Backbone interact. energy: 0.593 local terms energy: -66.826685 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -9.647 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: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -222.203240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.203240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.203240 (E_RNA) where: Base-Base interactions energy: -139.883 where: short stacking energy: -73.948 Base-Backbone interact. energy: -1.247 local terms energy: -81.072804 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -21.304 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: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -186.517465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.517465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.517465 (E_RNA) where: Base-Base interactions energy: -118.474 where: short stacking energy: -56.021 Base-Backbone interact. energy: -0.456 local terms energy: -67.587023 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -12.261 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -17.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -173.456709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.456709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.456709 (E_RNA) where: Base-Base interactions energy: -112.226 where: short stacking energy: -52.258 Base-Backbone interact. energy: -0.055 local terms energy: -61.176127 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -11.937 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -132.230905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.230905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.230905 (E_RNA) where: Base-Base interactions energy: -71.306 where: short stacking energy: -34.434 Base-Backbone interact. energy: -0.940 local terms energy: -59.984127 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -12.626 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -105.381961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.381961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.381961 (E_RNA) where: Base-Base interactions energy: -53.921 where: short stacking energy: -29.001 Base-Backbone interact. energy: -0.473 local terms energy: -50.987414 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -4.066 tors. eta vs tors. theta energy: -0.258 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: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -70.961923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.961923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.961923 (E_RNA) where: Base-Base interactions energy: -24.749 where: short stacking energy: -16.750 Base-Backbone interact. energy: -0.261 local terms energy: -45.952023 where: bonds (distance) C4'-P energy: -10.758 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: 3.453 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: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -86.409987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.409987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.409987 (E_RNA) where: Base-Base interactions energy: -28.988 where: short stacking energy: -28.054 Base-Backbone interact. energy: -0.090 local terms energy: -57.331923 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -2.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -71.581804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.581804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.581804 (E_RNA) where: Base-Base interactions energy: -27.602 where: short stacking energy: -18.840 Base-Backbone interact. energy: -0.100 local terms energy: -43.879876 where: bonds (distance) C4'-P energy: -5.509 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -10.851 flat angles P-C4'-P energy: -10.919 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: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -231.088147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.088147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.088147 (E_RNA) where: Base-Base interactions energy: -156.394 where: short stacking energy: -78.619 Base-Backbone interact. energy: -0.010 local terms energy: -74.684218 where: bonds (distance) C4'-P energy: -5.983 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -21.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -189.059575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.059575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.059575 (E_RNA) where: Base-Base interactions energy: -122.161 where: short stacking energy: -50.224 Base-Backbone interact. energy: -0.024 local terms energy: -66.874396 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -11.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -221.824460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.824460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.824460 (E_RNA) where: Base-Base interactions energy: -143.198 where: short stacking energy: -71.617 Base-Backbone interact. energy: -0.003 local terms energy: -78.622812 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -22.575 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: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -173.331838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.331838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.331838 (E_RNA) where: Base-Base interactions energy: -107.013 where: short stacking energy: -54.790 Base-Backbone interact. energy: -0.077 local terms energy: -66.241487 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -9.484 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: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -186.766456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.766456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.766456 (E_RNA) where: Base-Base interactions energy: -117.592 where: short stacking energy: -51.475 Base-Backbone interact. energy: -0.061 local terms energy: -69.113388 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -15.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -131.622523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.622523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.622523 (E_RNA) where: Base-Base interactions energy: -71.564 where: short stacking energy: -42.016 Base-Backbone interact. energy: 1.269 local terms energy: -61.327802 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -8.649 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: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -91.611868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.611868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.611868 (E_RNA) where: Base-Base interactions energy: -43.470 where: short stacking energy: -26.680 Base-Backbone interact. energy: -0.044 local terms energy: -48.097907 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -9.868 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -93.501504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.501504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.501504 (E_RNA) where: Base-Base interactions energy: -51.735 where: short stacking energy: -27.273 Base-Backbone interact. energy: -0.546 local terms energy: -41.220293 where: bonds (distance) C4'-P energy: -9.331 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -11.972 flat angles P-C4'-P energy: -4.812 tors. eta vs tors. theta energy: -1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -73.764047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.764047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.764047 (E_RNA) where: Base-Base interactions energy: -24.991 where: short stacking energy: -23.394 Base-Backbone interact. energy: 1.551 local terms energy: -50.323496 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -5.322 tors. eta vs tors. theta energy: 0.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -80.684550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.684550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.684550 (E_RNA) where: Base-Base interactions energy: -28.174 where: short stacking energy: -26.447 Base-Backbone interact. energy: -0.051 local terms energy: -52.459525 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -228.723571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.723571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.723571 (E_RNA) where: Base-Base interactions energy: -150.457 where: short stacking energy: -73.931 Base-Backbone interact. energy: -0.440 local terms energy: -77.827046 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -224.251266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.251266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.251266 (E_RNA) where: Base-Base interactions energy: -145.622 where: short stacking energy: -71.830 Base-Backbone interact. energy: -0.001 local terms energy: -78.628465 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -19.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -175.425394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.425394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.425394 (E_RNA) where: Base-Base interactions energy: -117.911 where: short stacking energy: -49.297 Base-Backbone interact. energy: 1.412 local terms energy: -58.925982 where: bonds (distance) C4'-P energy: -10.176 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -11.748 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -186.887460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.887460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.887460 (E_RNA) where: Base-Base interactions energy: -112.442 where: short stacking energy: -55.906 Base-Backbone interact. energy: -0.046 local terms energy: -74.399281 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -14.244 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: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -179.890813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.890813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.890813 (E_RNA) where: Base-Base interactions energy: -117.815 where: short stacking energy: -47.732 Base-Backbone interact. energy: -0.379 local terms energy: -61.696763 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -99.545512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.545512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.545512 (E_RNA) where: Base-Base interactions energy: -50.429 where: short stacking energy: -30.824 Base-Backbone interact. energy: -0.290 local terms energy: -48.826719 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -11.663 flat angles C4'-P-C4' energy: -11.463 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -1.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -86.698534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.698534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.698534 (E_RNA) where: Base-Base interactions energy: -29.425 where: short stacking energy: -20.229 Base-Backbone interact. energy: -0.298 local terms energy: -56.975045 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -6.269 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: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -78.560657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.560657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.560657 (E_RNA) where: Base-Base interactions energy: -30.277 where: short stacking energy: -19.908 Base-Backbone interact. energy: -0.180 local terms energy: -48.104061 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: 2.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -83.078673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.078673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.078673 (E_RNA) where: Base-Base interactions energy: -32.879 where: short stacking energy: -22.262 Base-Backbone interact. energy: -0.351 local terms energy: -49.849289 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: 1.918 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: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -69.816223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.816223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.816223 (E_RNA) where: Base-Base interactions energy: -22.845 where: short stacking energy: -15.782 Base-Backbone interact. energy: -0.011 local terms energy: -46.960579 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: 2.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -232.465107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.465107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.465107 (E_RNA) where: Base-Base interactions energy: -152.506 where: short stacking energy: -75.399 Base-Backbone interact. energy: 0.278 local terms energy: -80.237064 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -20.733 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: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -225.736197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.736197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.736197 (E_RNA) where: Base-Base interactions energy: -145.081 where: short stacking energy: -72.917 Base-Backbone interact. energy: -0.168 local terms energy: -80.486850 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -188.949143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.949143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.949143 (E_RNA) where: Base-Base interactions energy: -119.437 where: short stacking energy: -54.181 Base-Backbone interact. energy: 1.438 local terms energy: -70.950811 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -8.513 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: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -180.255249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.255249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.255249 (E_RNA) where: Base-Base interactions energy: -109.847 where: short stacking energy: -54.846 Base-Backbone interact. energy: -0.055 local terms energy: -70.352766 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -13.192 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -181.196554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.196554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.196554 (E_RNA) where: Base-Base interactions energy: -119.970 where: short stacking energy: -62.137 Base-Backbone interact. energy: -0.001 local terms energy: -61.225347 where: bonds (distance) C4'-P energy: -6.018 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -15.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -104.286688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.286688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.286688 (E_RNA) where: Base-Base interactions energy: -55.160 where: short stacking energy: -34.869 Base-Backbone interact. energy: -0.023 local terms energy: -49.103654 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -10.580 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -2.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -82.588036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.588036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.588036 (E_RNA) where: Base-Base interactions energy: -32.062 where: short stacking energy: -31.099 Base-Backbone interact. energy: -0.028 local terms energy: -50.498540 where: bonds (distance) C4'-P energy: -9.781 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -2.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -92.862118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.862118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.862118 (E_RNA) where: Base-Base interactions energy: -41.079 where: short stacking energy: -22.805 Base-Backbone interact. energy: -0.746 local terms energy: -51.036882 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -10.205 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -3.183 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: 176 Temperature: 1.300000 Total energy: -80.106555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.106555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.106555 (E_RNA) where: Base-Base interactions energy: -29.936 where: short stacking energy: -29.767 Base-Backbone interact. energy: -0.116 local terms energy: -50.054347 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -2.435 tors. eta vs tors. theta energy: -6.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -69.855496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.855496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.855496 (E_RNA) where: Base-Base interactions energy: -16.208 where: short stacking energy: -16.046 Base-Backbone interact. energy: 0.976 local terms energy: -54.623907 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: 2.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -230.090636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.090636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.090636 (E_RNA) where: Base-Base interactions energy: -148.292 where: short stacking energy: -74.242 Base-Backbone interact. energy: -0.001 local terms energy: -81.798052 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -19.319 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: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -219.859079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.859079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.859079 (E_RNA) where: Base-Base interactions energy: -143.809 where: short stacking energy: -70.492 Base-Backbone interact. energy: -0.003 local terms energy: -76.046804 where: bonds (distance) C4'-P energy: -12.278 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -18.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -187.969306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.969306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.969306 (E_RNA) where: Base-Base interactions energy: -112.877 where: short stacking energy: -59.832 Base-Backbone interact. energy: -0.172 local terms energy: -74.920775 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -17.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -218.299491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.299491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.299491 (E_RNA) where: Base-Base interactions energy: -140.030 where: short stacking energy: -68.815 Base-Backbone interact. energy: -0.022 local terms energy: -78.247703 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -164.957619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.957619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.957619 (E_RNA) where: Base-Base interactions energy: -102.600 where: short stacking energy: -55.692 Base-Backbone interact. energy: -0.351 local terms energy: -62.005916 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -9.069 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -90.296725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.296725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.296725 (E_RNA) where: Base-Base interactions energy: -39.031 where: short stacking energy: -32.880 Base-Backbone interact. energy: -0.199 local terms energy: -51.066896 where: bonds (distance) C4'-P energy: -10.439 bonds (distance) P-C4' energy: -11.240 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -4.274 tors. eta vs tors. theta energy: -7.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -86.051030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.051030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.051030 (E_RNA) where: Base-Base interactions energy: -31.930 where: short stacking energy: -31.792 Base-Backbone interact. energy: -0.087 local terms energy: -54.034456 where: bonds (distance) C4'-P energy: -8.910 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -11.621 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -6.403 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: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -86.577141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.577141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.577141 (E_RNA) where: Base-Base interactions energy: -34.532 where: short stacking energy: -24.966 Base-Backbone interact. energy: 0.873 local terms energy: -52.919018 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -10.020 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -4.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -71.753642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.753642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.753642 (E_RNA) where: Base-Base interactions energy: -25.704 where: short stacking energy: -14.706 Base-Backbone interact. energy: 2.016 local terms energy: -48.066027 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -10.933 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: 1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -88.692927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.692927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.692927 (E_RNA) where: Base-Base interactions energy: -34.913 where: short stacking energy: -34.418 Base-Backbone interact. energy: -0.083 local terms energy: -53.697568 where: bonds (distance) C4'-P energy: -11.039 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -4.274 tors. eta vs tors. theta energy: -8.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -221.081986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.081986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.081986 (E_RNA) where: Base-Base interactions energy: -140.216 where: short stacking energy: -68.668 Base-Backbone interact. energy: -0.000 local terms energy: -80.865630 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -22.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -232.357317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.357317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.357317 (E_RNA) where: Base-Base interactions energy: -152.429 where: short stacking energy: -80.261 Base-Backbone interact. energy: -0.007 local terms energy: -79.921991 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -19.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -214.200026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.200026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.200026 (E_RNA) where: Base-Base interactions energy: -130.670 where: short stacking energy: -63.354 Base-Backbone interact. energy: -0.052 local terms energy: -83.478009 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -181.402938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.402938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.402938 (E_RNA) where: Base-Base interactions energy: -111.018 where: short stacking energy: -57.590 Base-Backbone interact. energy: 0.158 local terms energy: -70.542101 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -165.934529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.934529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.934529 (E_RNA) where: Base-Base interactions energy: -103.109 where: short stacking energy: -51.750 Base-Backbone interact. energy: -0.230 local terms energy: -62.596136 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -11.982 flat angles P-C4'-P energy: -4.851 tors. eta vs tors. theta energy: -12.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -97.609034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.609034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.609034 (E_RNA) where: Base-Base interactions energy: -50.402 where: short stacking energy: -27.954 Base-Backbone interact. energy: -0.021 local terms energy: -47.185931 where: bonds (distance) C4'-P energy: -9.575 bonds (distance) P-C4' energy: -11.015 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -4.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -83.768424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.768424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.768424 (E_RNA) where: Base-Base interactions energy: -24.803 where: short stacking energy: -25.603 Base-Backbone interact. energy: -0.404 local terms energy: -58.560984 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -9.145 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -5.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -86.020079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.020079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.020079 (E_RNA) where: Base-Base interactions energy: -26.457 where: short stacking energy: -26.457 Base-Backbone interact. energy: -0.064 local terms energy: -59.499667 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -10.219 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -4.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -76.905846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.905846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.905846 (E_RNA) where: Base-Base interactions energy: -30.042 where: short stacking energy: -26.525 Base-Backbone interact. energy: -0.099 local terms energy: -46.764133 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -8.835 flat angles C4'-P-C4' energy: -10.469 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -1.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -79.509590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.509590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.509590 (E_RNA) where: Base-Base interactions energy: -25.515 where: short stacking energy: -23.709 Base-Backbone interact. energy: -0.126 local terms energy: -53.868172 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -2.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -224.553066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.553066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.553066 (E_RNA) where: Base-Base interactions energy: -147.608 where: short stacking energy: -77.127 Base-Backbone interact. energy: -0.010 local terms energy: -76.935255 where: bonds (distance) C4'-P energy: -10.020 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -23.625 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: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -229.751272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.751272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.751272 (E_RNA) where: Base-Base interactions energy: -147.789 where: short stacking energy: -74.255 Base-Backbone interact. energy: 0.336 local terms energy: -82.297878 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -21.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -221.849940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.849940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.849940 (E_RNA) where: Base-Base interactions energy: -146.120 where: short stacking energy: -71.633 Base-Backbone interact. energy: -0.000 local terms energy: -75.729557 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -11.893 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -178.915899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.915899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.915899 (E_RNA) where: Base-Base interactions energy: -111.968 where: short stacking energy: -49.232 Base-Backbone interact. energy: -0.039 local terms energy: -66.908992 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -12.773 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: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -172.438648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.438648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.438648 (E_RNA) where: Base-Base interactions energy: -108.421 where: short stacking energy: -55.344 Base-Backbone interact. energy: -0.587 local terms energy: -63.431563 where: bonds (distance) C4'-P energy: -9.997 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -16.202 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: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -86.056790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.056790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.056790 (E_RNA) where: Base-Base interactions energy: -31.105 where: short stacking energy: -20.696 Base-Backbone interact. energy: 0.208 local terms energy: -55.160095 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -12.900 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -8.200 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: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -86.738845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.738845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.738845 (E_RNA) where: Base-Base interactions energy: -33.744 where: short stacking energy: -31.612 Base-Backbone interact. energy: -0.044 local terms energy: -52.950824 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -3.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -101.254278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.254278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.254278 (E_RNA) where: Base-Base interactions energy: -47.984 where: short stacking energy: -36.534 Base-Backbone interact. energy: -0.245 local terms energy: -53.025956 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -8.934 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -4.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -72.822474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.822474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.822474 (E_RNA) where: Base-Base interactions energy: -20.913 where: short stacking energy: -11.442 Base-Backbone interact. energy: -0.174 local terms energy: -51.735399 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -11.931 flat angles P-C4'-P energy: -4.728 tors. eta vs tors. theta energy: -4.515 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: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -85.227369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.227369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.227369 (E_RNA) where: Base-Base interactions energy: -44.851 where: short stacking energy: -16.204 Base-Backbone interact. energy: -0.196 local terms energy: -40.180633 where: bonds (distance) C4'-P energy: -8.055 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -12.934 flat angles P-C4'-P energy: -5.940 tors. eta vs tors. theta energy: -0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -225.011015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.011015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.011015 (E_RNA) where: Base-Base interactions energy: -149.617 where: short stacking energy: -75.028 Base-Backbone interact. energy: -0.003 local terms energy: -75.391120 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -225.183088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.183088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.183088 (E_RNA) where: Base-Base interactions energy: -143.191 where: short stacking energy: -68.379 Base-Backbone interact. energy: -0.008 local terms energy: -81.984400 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -22.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -230.254920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.254920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.254920 (E_RNA) where: Base-Base interactions energy: -151.965 where: short stacking energy: -71.721 Base-Backbone interact. energy: -0.001 local terms energy: -78.288210 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -20.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -158.565937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.565937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.565937 (E_RNA) where: Base-Base interactions energy: -92.877 where: short stacking energy: -45.877 Base-Backbone interact. energy: -0.050 local terms energy: -65.639300 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -11.902 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: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -189.822241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.822241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.822241 (E_RNA) where: Base-Base interactions energy: -124.682 where: short stacking energy: -61.124 Base-Backbone interact. energy: -0.111 local terms energy: -65.030076 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -11.574 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -18.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -96.167570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.167570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.167570 (E_RNA) where: Base-Base interactions energy: -39.581 where: short stacking energy: -36.601 Base-Backbone interact. energy: -0.315 local terms energy: -56.271391 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -13.257 flat angles P-C4'-P energy: -4.333 tors. eta vs tors. theta energy: -8.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -97.568588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.568588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.568588 (E_RNA) where: Base-Base interactions energy: -41.869 where: short stacking energy: -37.344 Base-Backbone interact. energy: 0.665 local terms energy: -56.364552 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -9.549 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -9.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -84.656622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.656622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.656622 (E_RNA) where: Base-Base interactions energy: -31.042 where: short stacking energy: -30.085 Base-Backbone interact. energy: -0.076 local terms energy: -53.538720 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -12.012 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: -7.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -98.627695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.627695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.627695 (E_RNA) where: Base-Base interactions energy: -50.584 where: short stacking energy: -28.840 Base-Backbone interact. energy: 0.672 local terms energy: -48.716075 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -10.512 flat angles P-C4'-P energy: -5.553 tors. eta vs tors. theta energy: -4.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -84.013392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.013392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.013392 (E_RNA) where: Base-Base interactions energy: -38.920 where: short stacking energy: -19.542 Base-Backbone interact. energy: -0.003 local terms energy: -45.090562 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -9.092 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -7.174 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: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -222.786072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.786072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.786072 (E_RNA) where: Base-Base interactions energy: -141.044 where: short stacking energy: -68.043 Base-Backbone interact. energy: -0.001 local terms energy: -81.741064 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -22.469 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: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -218.414651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.414651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.414651 (E_RNA) where: Base-Base interactions energy: -140.665 where: short stacking energy: -72.501 Base-Backbone interact. energy: -0.011 local terms energy: -77.739070 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -17.740 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: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -218.023180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.023180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.023180 (E_RNA) where: Base-Base interactions energy: -144.793 where: short stacking energy: -66.742 Base-Backbone interact. energy: -0.104 local terms energy: -73.126844 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -23.102 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: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -178.209396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.209396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.209396 (E_RNA) where: Base-Base interactions energy: -114.213 where: short stacking energy: -50.376 Base-Backbone interact. energy: -0.820 local terms energy: -63.176454 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -11.219 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -14.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -172.492952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.492952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.492952 (E_RNA) where: Base-Base interactions energy: -104.813 where: short stacking energy: -57.191 Base-Backbone interact. energy: -0.027 local terms energy: -67.652359 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -14.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -94.958158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.958158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.958158 (E_RNA) where: Base-Base interactions energy: -37.500 where: short stacking energy: -25.487 Base-Backbone interact. energy: -0.111 local terms energy: -57.347562 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -3.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -82.358875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.358875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.358875 (E_RNA) where: Base-Base interactions energy: -33.575 where: short stacking energy: -24.528 Base-Backbone interact. energy: 0.401 local terms energy: -49.185178 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -97.640845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.640845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.640845 (E_RNA) where: Base-Base interactions energy: -40.645 where: short stacking energy: -40.310 Base-Backbone interact. energy: -0.106 local terms energy: -56.890229 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -12.731 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -84.007561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.007561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.007561 (E_RNA) where: Base-Base interactions energy: -36.109 where: short stacking energy: -26.148 Base-Backbone interact. energy: -0.388 local terms energy: -47.510612 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -3.283 tors. eta vs tors. theta energy: -2.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -73.453447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.453447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.453447 (E_RNA) where: Base-Base interactions energy: -26.817 where: short stacking energy: -10.753 Base-Backbone interact. energy: -0.916 local terms energy: -45.720535 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -10.470 flat angles P-C4'-P energy: -9.170 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: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -224.921165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.921165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.921165 (E_RNA) where: Base-Base interactions energy: -147.267 where: short stacking energy: -71.453 Base-Backbone interact. energy: -0.000 local terms energy: -77.653875 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -22.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -223.761902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.761902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.761902 (E_RNA) where: Base-Base interactions energy: -146.162 where: short stacking energy: -78.291 Base-Backbone interact. energy: -0.017 local terms energy: -77.582655 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -8.060 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: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -221.222636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.222636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.222636 (E_RNA) where: Base-Base interactions energy: -147.754 where: short stacking energy: -64.783 Base-Backbone interact. energy: -0.056 local terms energy: -73.412059 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -18.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -177.975092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.975092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.975092 (E_RNA) where: Base-Base interactions energy: -113.764 where: short stacking energy: -66.146 Base-Backbone interact. energy: -0.004 local terms energy: -64.206916 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -12.112 flat angles C4'-P-C4' energy: -8.931 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -16.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -176.215465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.215465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.215465 (E_RNA) where: Base-Base interactions energy: -105.123 where: short stacking energy: -53.030 Base-Backbone interact. energy: -0.088 local terms energy: -71.004498 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -14.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -95.882061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.882061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.882061 (E_RNA) where: Base-Base interactions energy: -43.537 where: short stacking energy: -34.851 Base-Backbone interact. energy: -0.111 local terms energy: -52.234074 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -3.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -90.165214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.165214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.165214 (E_RNA) where: Base-Base interactions energy: -31.118 where: short stacking energy: -29.213 Base-Backbone interact. energy: -0.361 local terms energy: -58.686221 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -6.685 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: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -81.627405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.627405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.627405 (E_RNA) where: Base-Base interactions energy: -24.291 where: short stacking energy: -24.291 Base-Backbone interact. energy: -0.001 local terms energy: -57.335010 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -7.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -88.764922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.764922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.764922 (E_RNA) where: Base-Base interactions energy: -40.383 where: short stacking energy: -28.251 Base-Backbone interact. energy: -0.009 local terms energy: -48.373118 where: bonds (distance) C4'-P energy: -8.895 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -5.639 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: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -78.120338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.120338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.120338 (E_RNA) where: Base-Base interactions energy: -27.330 where: short stacking energy: -24.315 Base-Backbone interact. energy: 0.587 local terms energy: -51.377367 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -9.228 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -4.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -225.458648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.458648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.458648 (E_RNA) where: Base-Base interactions energy: -147.066 where: short stacking energy: -75.099 Base-Backbone interact. energy: -0.050 local terms energy: -78.342282 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -22.028 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: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -220.215252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.215252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.215252 (E_RNA) where: Base-Base interactions energy: -145.566 where: short stacking energy: -72.240 Base-Backbone interact. energy: -0.078 local terms energy: -74.571161 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -11.605 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -19.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -227.689852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.689852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.689852 (E_RNA) where: Base-Base interactions energy: -153.151 where: short stacking energy: -75.177 Base-Backbone interact. energy: -0.003 local terms energy: -74.535248 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -179.728575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.728575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.728575 (E_RNA) where: Base-Base interactions energy: -107.280 where: short stacking energy: -54.149 Base-Backbone interact. energy: -0.023 local terms energy: -72.425648 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -18.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -165.921571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.921571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.921571 (E_RNA) where: Base-Base interactions energy: -101.876 where: short stacking energy: -50.867 Base-Backbone interact. energy: -0.690 local terms energy: -63.355713 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -11.305 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -13.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -103.179258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.179258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.179258 (E_RNA) where: Base-Base interactions energy: -36.397 where: short stacking energy: -35.653 Base-Backbone interact. energy: -0.022 local terms energy: -66.760625 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -8.750 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: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -96.298953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.298953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.298953 (E_RNA) where: Base-Base interactions energy: -43.740 where: short stacking energy: -35.784 Base-Backbone interact. energy: -0.105 local terms energy: -52.454463 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -11.085 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -88.223232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.223232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.223232 (E_RNA) where: Base-Base interactions energy: -34.579 where: short stacking energy: -32.356 Base-Backbone interact. energy: -1.455 local terms energy: -52.189241 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -1.071 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: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -77.966477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.966477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.966477 (E_RNA) where: Base-Base interactions energy: -25.411 where: short stacking energy: -25.411 Base-Backbone interact. energy: -0.152 local terms energy: -52.403497 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -2.580 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -4.761 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: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -75.506763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.506763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.506763 (E_RNA) where: Base-Base interactions energy: -16.386 where: short stacking energy: -13.766 Base-Backbone interact. energy: -0.843 local terms energy: -58.277713 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -6.784 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: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -221.331572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.331572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.331572 (E_RNA) where: Base-Base interactions energy: -139.774 where: short stacking energy: -67.748 Base-Backbone interact. energy: -0.083 local terms energy: -81.473809 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -22.117 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: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -226.397857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.397857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.397857 (E_RNA) where: Base-Base interactions energy: -140.672 where: short stacking energy: -69.871 Base-Backbone interact. energy: -0.040 local terms energy: -85.685409 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -12.760 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: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -219.121732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.121732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.121732 (E_RNA) where: Base-Base interactions energy: -142.648 where: short stacking energy: -68.521 Base-Backbone interact. energy: -0.552 local terms energy: -75.922240 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -19.652 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: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -161.069602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.069602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.069602 (E_RNA) where: Base-Base interactions energy: -104.682 where: short stacking energy: -43.079 Base-Backbone interact. energy: 2.144 local terms energy: -58.532018 where: bonds (distance) C4'-P energy: -11.033 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -11.505 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -8.789 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: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -165.860866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.860866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.860866 (E_RNA) where: Base-Base interactions energy: -104.611 where: short stacking energy: -53.569 Base-Backbone interact. energy: -0.493 local terms energy: -60.757396 where: bonds (distance) C4'-P energy: -10.727 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -12.452 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -10.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -101.994021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.994021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.994021 (E_RNA) where: Base-Base interactions energy: -46.061 where: short stacking energy: -39.038 Base-Backbone interact. energy: -0.775 local terms energy: -55.158121 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -5.181 tors. eta vs tors. theta energy: -6.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -86.793803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.793803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.793803 (E_RNA) where: Base-Base interactions energy: -35.089 where: short stacking energy: -35.089 Base-Backbone interact. energy: 0.789 local terms energy: -52.493652 where: bonds (distance) C4'-P energy: -11.068 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -91.032073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.032073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.032073 (E_RNA) where: Base-Base interactions energy: -41.002 where: short stacking energy: -29.314 Base-Backbone interact. energy: -0.644 local terms energy: -49.386638 where: bonds (distance) C4'-P energy: -8.208 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -4.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -76.811060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.811060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.811060 (E_RNA) where: Base-Base interactions energy: -28.852 where: short stacking energy: -29.052 Base-Backbone interact. energy: -0.305 local terms energy: -47.653966 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -10.316 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: 1.659 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: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -74.017458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.017458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.017458 (E_RNA) where: Base-Base interactions energy: -22.355 where: short stacking energy: -13.594 Base-Backbone interact. energy: -0.532 local terms energy: -51.130654 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: 3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -223.441189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.441189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.441189 (E_RNA) where: Base-Base interactions energy: -141.046 where: short stacking energy: -70.567 Base-Backbone interact. energy: -0.023 local terms energy: -82.372739 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -24.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -229.248689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.248689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.248689 (E_RNA) where: Base-Base interactions energy: -146.424 where: short stacking energy: -70.482 Base-Backbone interact. energy: -0.000 local terms energy: -82.824447 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -22.724 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: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -228.047287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.047287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.047287 (E_RNA) where: Base-Base interactions energy: -147.485 where: short stacking energy: -69.453 Base-Backbone interact. energy: -0.003 local terms energy: -80.559578 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -22.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -169.127520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.127520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.127520 (E_RNA) where: Base-Base interactions energy: -109.839 where: short stacking energy: -42.030 Base-Backbone interact. energy: -0.094 local terms energy: -59.194655 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -7.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -189.362110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.362110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.362110 (E_RNA) where: Base-Base interactions energy: -121.394 where: short stacking energy: -60.728 Base-Backbone interact. energy: 0.597 local terms energy: -68.564861 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -17.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -100.876231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.876231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.876231 (E_RNA) where: Base-Base interactions energy: -50.984 where: short stacking energy: -33.237 Base-Backbone interact. energy: -0.025 local terms energy: -49.868164 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -8.875 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -4.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -89.609742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.609742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.609742 (E_RNA) where: Base-Base interactions energy: -34.625 where: short stacking energy: -23.953 Base-Backbone interact. energy: -0.078 local terms energy: -54.906110 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -1.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -86.374591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.374591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.374591 (E_RNA) where: Base-Base interactions energy: -39.173 where: short stacking energy: -32.198 Base-Backbone interact. energy: -0.261 local terms energy: -46.941175 where: bonds (distance) C4'-P energy: -9.114 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -5.939 tors. eta vs tors. theta energy: -2.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -83.134411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.134411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.134411 (E_RNA) where: Base-Base interactions energy: -36.762 where: short stacking energy: -26.810 Base-Backbone interact. energy: -0.198 local terms energy: -46.174687 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -9.387 flat angles P-C4'-P energy: -4.489 tors. eta vs tors. theta energy: -3.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -75.903482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.903482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.903482 (E_RNA) where: Base-Base interactions energy: -32.580 where: short stacking energy: -25.572 Base-Backbone interact. energy: 0.254 local terms energy: -43.577667 where: bonds (distance) C4'-P energy: -9.826 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -8.845 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: 1.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -222.763517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.763517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.763517 (E_RNA) where: Base-Base interactions energy: -143.785 where: short stacking energy: -76.123 Base-Backbone interact. energy: -0.066 local terms energy: -78.912801 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -14.379 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -221.134632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.134632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.134632 (E_RNA) where: Base-Base interactions energy: -141.961 where: short stacking energy: -69.915 Base-Backbone interact. energy: 0.097 local terms energy: -79.270471 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -11.187 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -215.124702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.124702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.124702 (E_RNA) where: Base-Base interactions energy: -141.969 where: short stacking energy: -66.443 Base-Backbone interact. energy: 0.727 local terms energy: -73.882709 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -175.126206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.126206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.126206 (E_RNA) where: Base-Base interactions energy: -109.728 where: short stacking energy: -43.349 Base-Backbone interact. energy: -0.027 local terms energy: -65.371484 where: bonds (distance) C4'-P energy: -11.301 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -13.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -161.390924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.390924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.390924 (E_RNA) where: Base-Base interactions energy: -101.755 where: short stacking energy: -48.694 Base-Backbone interact. energy: -0.010 local terms energy: -59.626714 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -11.178 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -15.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -99.070204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.070204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.070204 (E_RNA) where: Base-Base interactions energy: -42.455 where: short stacking energy: -35.042 Base-Backbone interact. energy: 0.397 local terms energy: -57.011731 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -9.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -87.316316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.316316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.316316 (E_RNA) where: Base-Base interactions energy: -33.812 where: short stacking energy: -29.157 Base-Backbone interact. energy: -0.225 local terms energy: -53.280154 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -9.389 flat angles P-C4'-P energy: -7.400 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: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -82.919347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.919347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.919347 (E_RNA) where: Base-Base interactions energy: -27.650 where: short stacking energy: -27.650 Base-Backbone interact. energy: -0.083 local terms energy: -55.186178 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -73.588156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.588156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.588156 (E_RNA) where: Base-Base interactions energy: -41.535 where: short stacking energy: -16.051 Base-Backbone interact. energy: -0.113 local terms energy: -31.940050 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -7.917 flat angles C4'-P-C4' energy: -8.199 flat angles P-C4'-P energy: -1.604 tors. eta vs tors. theta energy: 3.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -72.296601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.296601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.296601 (E_RNA) where: Base-Base interactions energy: -24.281 where: short stacking energy: -20.975 Base-Backbone interact. energy: -0.543 local terms energy: -47.473083 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -5.389 tors. eta vs tors. theta energy: 3.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -232.028783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.028783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.028783 (E_RNA) where: Base-Base interactions energy: -149.639 where: short stacking energy: -73.756 Base-Backbone interact. energy: -0.613 local terms energy: -81.776670 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -22.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -225.779420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.779420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.779420 (E_RNA) where: Base-Base interactions energy: -148.133 where: short stacking energy: -70.809 Base-Backbone interact. energy: -0.001 local terms energy: -77.646131 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -217.647286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.647286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.647286 (E_RNA) where: Base-Base interactions energy: -138.082 where: short stacking energy: -70.136 Base-Backbone interact. energy: -0.042 local terms energy: -79.523311 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -172.575600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.575600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.575600 (E_RNA) where: Base-Base interactions energy: -104.007 where: short stacking energy: -55.195 Base-Backbone interact. energy: -0.047 local terms energy: -68.521430 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -11.182 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -15.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -162.659346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.659346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.659346 (E_RNA) where: Base-Base interactions energy: -99.987 where: short stacking energy: -52.068 Base-Backbone interact. energy: -0.161 local terms energy: -62.512017 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -7.860 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -11.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -111.931602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.931602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.931602 (E_RNA) where: Base-Base interactions energy: -50.268 where: short stacking energy: -42.932 Base-Backbone interact. energy: -0.019 local terms energy: -61.644055 where: bonds (distance) C4'-P energy: -7.910 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -10.454 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: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -94.889256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.889256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.889256 (E_RNA) where: Base-Base interactions energy: -38.415 where: short stacking energy: -38.415 Base-Backbone interact. energy: -0.154 local terms energy: -56.321155 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -3.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -130.167528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.167528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.167528 (E_RNA) where: Base-Base interactions energy: -68.637 where: short stacking energy: -30.025 Base-Backbone interact. energy: -0.327 local terms energy: -61.203851 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -6.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -76.382754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.382754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.382754 (E_RNA) where: Base-Base interactions energy: -33.806 where: short stacking energy: -23.971 Base-Backbone interact. energy: -0.186 local terms energy: -42.390342 where: bonds (distance) C4'-P energy: -8.754 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -10.304 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: 2.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -83.538892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.538892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.538892 (E_RNA) where: Base-Base interactions energy: -36.289 where: short stacking energy: -24.444 Base-Backbone interact. energy: -0.087 local terms energy: -47.163588 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -7.087 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -227.142787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.142787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.142787 (E_RNA) where: Base-Base interactions energy: -148.013 where: short stacking energy: -76.101 Base-Backbone interact. energy: -0.850 local terms energy: -78.279095 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -228.124431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.124431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.124431 (E_RNA) where: Base-Base interactions energy: -147.295 where: short stacking energy: -70.339 Base-Backbone interact. energy: -0.882 local terms energy: -79.947016 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -20.311 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: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -213.420676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.420676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.420676 (E_RNA) where: Base-Base interactions energy: -144.463 where: short stacking energy: -66.878 Base-Backbone interact. energy: -0.027 local terms energy: -68.930518 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -11.728 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -19.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -166.561644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.561644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.561644 (E_RNA) where: Base-Base interactions energy: -109.360 where: short stacking energy: -53.620 Base-Backbone interact. energy: -0.066 local terms energy: -57.136107 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -2.902 tors. eta vs tors. theta energy: -11.534 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: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -108.925685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.925685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.925685 (E_RNA) where: Base-Base interactions energy: -50.350 where: short stacking energy: -37.205 Base-Backbone interact. energy: -0.459 local terms energy: -58.116547 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -8.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -167.402914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.402914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.402914 (E_RNA) where: Base-Base interactions energy: -102.369 where: short stacking energy: -49.894 Base-Backbone interact. energy: -0.350 local terms energy: -64.684008 where: bonds (distance) C4'-P energy: -9.799 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -15.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -117.510378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.510378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.510378 (E_RNA) where: Base-Base interactions energy: -66.444 where: short stacking energy: -41.886 Base-Backbone interact. energy: -0.057 local terms energy: -51.009785 where: bonds (distance) C4'-P energy: -9.948 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -5.717 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -8.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -84.655030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.655030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.655030 (E_RNA) where: Base-Base interactions energy: -31.225 where: short stacking energy: -22.539 Base-Backbone interact. energy: -0.964 local terms energy: -52.466074 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -10.149 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -90.880351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.880351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.880351 (E_RNA) where: Base-Base interactions energy: -37.663 where: short stacking energy: -32.671 Base-Backbone interact. energy: -0.223 local terms energy: -52.994616 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -11.031 flat angles C4'-P-C4' energy: -11.681 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -3.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -82.386410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.386410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.386410 (E_RNA) where: Base-Base interactions energy: -27.683 where: short stacking energy: -27.683 Base-Backbone interact. energy: 0.051 local terms energy: -54.754238 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -10.852 flat angles P-C4'-P energy: -11.368 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: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -227.853125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.853125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.853125 (E_RNA) where: Base-Base interactions energy: -148.611 where: short stacking energy: -72.634 Base-Backbone interact. energy: -0.684 local terms energy: -78.557600 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -20.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -205.916454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.916454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.916454 (E_RNA) where: Base-Base interactions energy: -129.200 where: short stacking energy: -66.369 Base-Backbone interact. energy: -0.032 local terms energy: -76.684367 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -22.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -219.926900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.926900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.926900 (E_RNA) where: Base-Base interactions energy: -142.385 where: short stacking energy: -73.042 Base-Backbone interact. energy: -0.000 local terms energy: -77.541539 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -162.747425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.747425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.747425 (E_RNA) where: Base-Base interactions energy: -97.944 where: short stacking energy: -55.099 Base-Backbone interact. energy: -0.787 local terms energy: -64.016373 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -13.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -117.382334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.382334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.382334 (E_RNA) where: Base-Base interactions energy: -47.402 where: short stacking energy: -47.402 Base-Backbone interact. energy: -0.001 local terms energy: -69.979769 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -14.758 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: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -145.347082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.347082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.347082 (E_RNA) where: Base-Base interactions energy: -87.112 where: short stacking energy: -46.296 Base-Backbone interact. energy: -0.152 local terms energy: -58.082488 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -4.659 tors. eta vs tors. theta energy: -13.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -92.687400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.687400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.687400 (E_RNA) where: Base-Base interactions energy: -34.615 where: short stacking energy: -29.137 Base-Backbone interact. energy: 0.442 local terms energy: -58.515003 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -1.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -89.310531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.310531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.310531 (E_RNA) where: Base-Base interactions energy: -44.743 where: short stacking energy: -23.012 Base-Backbone interact. energy: -0.428 local terms energy: -44.139705 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -7.190 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -2.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -84.766665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.766665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.766665 (E_RNA) where: Base-Base interactions energy: -33.641 where: short stacking energy: -24.180 Base-Backbone interact. energy: -0.043 local terms energy: -51.082437 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -9.519 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -77.883564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.883564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.883564 (E_RNA) where: Base-Base interactions energy: -28.126 where: short stacking energy: -23.232 Base-Backbone interact. energy: -0.964 local terms energy: -48.793544 where: bonds (distance) C4'-P energy: -9.163 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -11.290 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -6.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -231.956751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.956751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.956751 (E_RNA) where: Base-Base interactions energy: -152.367 where: short stacking energy: -79.984 Base-Backbone interact. energy: -0.003 local terms energy: -79.587305 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -219.973168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.973168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.973168 (E_RNA) where: Base-Base interactions energy: -146.869 where: short stacking energy: -70.649 Base-Backbone interact. energy: -0.028 local terms energy: -73.076132 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -8.733 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: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -216.871688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.871688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.871688 (E_RNA) where: Base-Base interactions energy: -139.480 where: short stacking energy: -68.373 Base-Backbone interact. energy: -0.000 local terms energy: -77.391861 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -22.096 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: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -177.136658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.136658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.136658 (E_RNA) where: Base-Base interactions energy: -111.938 where: short stacking energy: -52.606 Base-Backbone interact. energy: -0.157 local terms energy: -65.041778 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -11.579 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -14.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -162.526330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.526330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.526330 (E_RNA) where: Base-Base interactions energy: -105.125 where: short stacking energy: -52.360 Base-Backbone interact. energy: -0.066 local terms energy: -57.335407 where: bonds (distance) C4'-P energy: -7.554 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -11.757 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -11.717 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: 190 Temperature: 1.150000 Total energy: -95.471272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.471272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.471272 (E_RNA) where: Base-Base interactions energy: -33.816 where: short stacking energy: -32.840 Base-Backbone interact. energy: -0.007 local terms energy: -61.648478 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -10.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -85.939572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.939572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.939572 (E_RNA) where: Base-Base interactions energy: -32.036 where: short stacking energy: -26.404 Base-Backbone interact. energy: -0.226 local terms energy: -53.678339 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -11.009 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -87.936116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.936116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.936116 (E_RNA) where: Base-Base interactions energy: -39.107 where: short stacking energy: -23.116 Base-Backbone interact. energy: -0.179 local terms energy: -48.650286 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: 0.524 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: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -74.593263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.593263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.593263 (E_RNA) where: Base-Base interactions energy: -19.873 where: short stacking energy: -16.610 Base-Backbone interact. energy: -0.315 local terms energy: -54.405046 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: 1.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -75.512011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.512011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.512011 (E_RNA) where: Base-Base interactions energy: -32.480 where: short stacking energy: -32.480 Base-Backbone interact. energy: -1.214 local terms energy: -41.817978 where: bonds (distance) C4'-P energy: -8.471 bonds (distance) P-C4' energy: -12.113 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -5.460 tors. eta vs tors. theta energy: -2.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -223.461066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.461066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.461066 (E_RNA) where: Base-Base interactions energy: -142.514 where: short stacking energy: -72.321 Base-Backbone interact. energy: -0.089 local terms energy: -80.857557 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -12.627 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: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -227.213849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.213849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.213849 (E_RNA) where: Base-Base interactions energy: -150.637 where: short stacking energy: -72.544 Base-Backbone interact. energy: -0.008 local terms energy: -76.568068 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -21.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -200.260772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.260772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.260772 (E_RNA) where: Base-Base interactions energy: -135.849 where: short stacking energy: -53.598 Base-Backbone interact. energy: 0.427 local terms energy: -64.839062 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -12.893 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -10.596 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: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -164.893570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.893570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.893570 (E_RNA) where: Base-Base interactions energy: -110.566 where: short stacking energy: -54.898 Base-Backbone interact. energy: -0.072 local terms energy: -54.256511 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -5.978 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -11.873 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: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -164.503446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.503446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.503446 (E_RNA) where: Base-Base interactions energy: -101.334 where: short stacking energy: -49.224 Base-Backbone interact. energy: -0.488 local terms energy: -62.681667 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -5.708 tors. eta vs tors. theta energy: -11.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -86.880054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.880054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.880054 (E_RNA) where: Base-Base interactions energy: -27.298 where: short stacking energy: -26.241 Base-Backbone interact. energy: -0.186 local terms energy: -59.396458 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -1.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -87.027060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.027060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.027060 (E_RNA) where: Base-Base interactions energy: -29.189 where: short stacking energy: -24.907 Base-Backbone interact. energy: -0.344 local terms energy: -57.494491 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -0.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -85.245684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.245684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.245684 (E_RNA) where: Base-Base interactions energy: -39.179 where: short stacking energy: -21.241 Base-Backbone interact. energy: -0.253 local terms energy: -45.814281 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -10.737 flat angles C4'-P-C4' energy: -10.121 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -4.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -78.393977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.393977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.393977 (E_RNA) where: Base-Base interactions energy: -28.043 where: short stacking energy: -21.740 Base-Backbone interact. energy: -0.078 local terms energy: -50.272567 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: 2.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -69.073292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.073292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.073292 (E_RNA) where: Base-Base interactions energy: -21.025 where: short stacking energy: -16.407 Base-Backbone interact. energy: -0.215 local terms energy: -47.832763 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -12.042 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: 0.268 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: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -222.267551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.267551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.267551 (E_RNA) where: Base-Base interactions energy: -144.483 where: short stacking energy: -77.737 Base-Backbone interact. energy: -0.108 local terms energy: -77.676904 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -10.974 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -228.163598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.163598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.163598 (E_RNA) where: Base-Base interactions energy: -148.874 where: short stacking energy: -69.797 Base-Backbone interact. energy: -0.003 local terms energy: -79.286247 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -20.034 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: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -201.572989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.572989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.572989 (E_RNA) where: Base-Base interactions energy: -131.096 where: short stacking energy: -58.903 Base-Backbone interact. energy: -0.068 local terms energy: -70.409516 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -12.494 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -181.963243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.963243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.963243 (E_RNA) where: Base-Base interactions energy: -114.624 where: short stacking energy: -55.718 Base-Backbone interact. energy: -0.033 local terms energy: -67.306879 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -16.214 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: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -179.719607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.719607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.719607 (E_RNA) where: Base-Base interactions energy: -110.424 where: short stacking energy: -53.803 Base-Backbone interact. energy: -0.027 local terms energy: -69.268754 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -12.523 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -103.103147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.103147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.103147 (E_RNA) where: Base-Base interactions energy: -51.493 where: short stacking energy: -37.514 Base-Backbone interact. energy: -0.268 local terms energy: -51.342452 where: bonds (distance) C4'-P energy: -9.826 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -4.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -86.461811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.461811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.461811 (E_RNA) where: Base-Base interactions energy: -31.669 where: short stacking energy: -31.669 Base-Backbone interact. energy: 0.195 local terms energy: -54.987633 where: bonds (distance) C4'-P energy: -10.013 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -5.225 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: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -77.953757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.953757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.953757 (E_RNA) where: Base-Base interactions energy: -31.060 where: short stacking energy: -31.060 Base-Backbone interact. energy: -0.315 local terms energy: -46.577999 where: bonds (distance) C4'-P energy: -9.730 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -10.465 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -86.640177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.640177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.640177 (E_RNA) where: Base-Base interactions energy: -30.442 where: short stacking energy: -30.442 Base-Backbone interact. energy: -0.168 local terms energy: -56.030276 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -9.369 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -73.170892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.170892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.170892 (E_RNA) where: Base-Base interactions energy: -29.367 where: short stacking energy: -21.248 Base-Backbone interact. energy: -0.464 local terms energy: -43.340135 where: bonds (distance) C4'-P energy: -9.951 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -1.614 tors. eta vs tors. theta energy: -0.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -225.755244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.755244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.755244 (E_RNA) where: Base-Base interactions energy: -146.821 where: short stacking energy: -73.205 Base-Backbone interact. energy: -0.001 local terms energy: -78.933477 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -20.053 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: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -214.825906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.825906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.825906 (E_RNA) where: Base-Base interactions energy: -140.707 where: short stacking energy: -67.445 Base-Backbone interact. energy: -0.084 local terms energy: -74.034445 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -9.494 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: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -224.827823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.827823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.827823 (E_RNA) where: Base-Base interactions energy: -154.488 where: short stacking energy: -69.914 Base-Backbone interact. energy: 2.143 local terms energy: -72.481903 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -22.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -158.365105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.365105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.365105 (E_RNA) where: Base-Base interactions energy: -103.085 where: short stacking energy: -47.593 Base-Backbone interact. energy: -0.360 local terms energy: -54.920931 where: bonds (distance) C4'-P energy: -8.103 bonds (distance) P-C4' energy: -9.671 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -13.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -162.409507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.409507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.409507 (E_RNA) where: Base-Base interactions energy: -96.378 where: short stacking energy: -36.501 Base-Backbone interact. energy: 1.288 local terms energy: -67.319446 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -8.334 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: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -118.893786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.893786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.893786 (E_RNA) where: Base-Base interactions energy: -67.420 where: short stacking energy: -34.261 Base-Backbone interact. energy: -0.563 local terms energy: -50.911155 where: bonds (distance) C4'-P energy: -10.912 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -10.969 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -3.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -96.610772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.610772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.610772 (E_RNA) where: Base-Base interactions energy: -35.807 where: short stacking energy: -34.541 Base-Backbone interact. energy: -0.446 local terms energy: -60.357416 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -8.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -93.642086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.642086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.642086 (E_RNA) where: Base-Base interactions energy: -41.820 where: short stacking energy: -37.348 Base-Backbone interact. energy: -0.140 local terms energy: -51.681964 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -10.703 flat angles C4'-P-C4' energy: -11.820 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -7.275 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: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -81.014646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.014646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.014646 (E_RNA) where: Base-Base interactions energy: -25.815 where: short stacking energy: -25.815 Base-Backbone interact. energy: -0.126 local terms energy: -55.074387 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -3.265 tors. eta vs tors. theta energy: -4.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -81.992730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.992730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.992730 (E_RNA) where: Base-Base interactions energy: -26.213 where: short stacking energy: -26.213 Base-Backbone interact. energy: -0.160 local terms energy: -55.619403 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -2.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -225.502968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.502968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.502968 (E_RNA) where: Base-Base interactions energy: -148.720 where: short stacking energy: -70.925 Base-Backbone interact. energy: -0.028 local terms energy: -76.755007 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -216.449652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.449652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.449652 (E_RNA) where: Base-Base interactions energy: -138.951 where: short stacking energy: -71.363 Base-Backbone interact. energy: -0.014 local terms energy: -77.484080 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -12.483 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -11.709 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: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -226.157511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.157511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.157511 (E_RNA) where: Base-Base interactions energy: -149.641 where: short stacking energy: -71.437 Base-Backbone interact. energy: -1.061 local terms energy: -75.454944 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -165.769299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.769299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.769299 (E_RNA) where: Base-Base interactions energy: -107.325 where: short stacking energy: -42.021 Base-Backbone interact. energy: -0.291 local terms energy: -58.152845 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -9.660 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: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -117.162041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.162041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.162041 (E_RNA) where: Base-Base interactions energy: -61.841 where: short stacking energy: -42.064 Base-Backbone interact. energy: -0.438 local terms energy: -54.882168 where: bonds (distance) C4'-P energy: -10.012 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -10.265 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -7.928 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: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -170.734096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.734096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.734096 (E_RNA) where: Base-Base interactions energy: -105.627 where: short stacking energy: -52.342 Base-Backbone interact. energy: -0.696 local terms energy: -64.411002 where: bonds (distance) C4'-P energy: -10.581 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -14.481 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: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -98.615448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.615448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.615448 (E_RNA) where: Base-Base interactions energy: -42.844 where: short stacking energy: -39.766 Base-Backbone interact. energy: -0.135 local terms energy: -55.636628 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -11.654 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -6.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -85.332125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.332125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.332125 (E_RNA) where: Base-Base interactions energy: -34.533 where: short stacking energy: -33.426 Base-Backbone interact. energy: -0.245 local terms energy: -50.554617 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -9.724 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -3.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -82.151540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.151540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.151540 (E_RNA) where: Base-Base interactions energy: -39.266 where: short stacking energy: -22.985 Base-Backbone interact. energy: -0.129 local terms energy: -42.755701 where: bonds (distance) C4'-P energy: -10.645 bonds (distance) P-C4' energy: -10.781 flat angles C4'-P-C4' energy: -6.478 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -77.602873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.602873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.602873 (E_RNA) where: Base-Base interactions energy: -27.744 where: short stacking energy: -26.221 Base-Backbone interact. energy: -0.038 local terms energy: -49.820433 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -11.782 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -0.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -229.910976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.910976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.910976 (E_RNA) where: Base-Base interactions energy: -155.564 where: short stacking energy: -74.818 Base-Backbone interact. energy: 0.694 local terms energy: -75.040531 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -17.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -219.501924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.501924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.501924 (E_RNA) where: Base-Base interactions energy: -141.882 where: short stacking energy: -68.956 Base-Backbone interact. energy: -0.003 local terms energy: -77.617772 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -20.242 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: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -218.005163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.005163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.005163 (E_RNA) where: Base-Base interactions energy: -138.368 where: short stacking energy: -72.758 Base-Backbone interact. energy: -0.003 local terms energy: -79.634058 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -168.610911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.610911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.610911 (E_RNA) where: Base-Base interactions energy: -108.179 where: short stacking energy: -44.582 Base-Backbone interact. energy: -0.065 local terms energy: -60.366910 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -8.724 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -9.687 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: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -108.297982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.297982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.297982 (E_RNA) where: Base-Base interactions energy: -49.509 where: short stacking energy: -35.266 Base-Backbone interact. energy: -0.104 local terms energy: -58.684717 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -162.475155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.475155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.475155 (E_RNA) where: Base-Base interactions energy: -97.883 where: short stacking energy: -48.112 Base-Backbone interact. energy: -0.107 local terms energy: -64.484485 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: -10.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -86.767616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.767616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.767616 (E_RNA) where: Base-Base interactions energy: -33.837 where: short stacking energy: -33.837 Base-Backbone interact. energy: -0.020 local terms energy: -52.910932 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -10.777 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -80.918279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.918279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.918279 (E_RNA) where: Base-Base interactions energy: -27.694 where: short stacking energy: -19.470 Base-Backbone interact. energy: -0.228 local terms energy: -52.996535 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: 1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -75.716334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.716334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.716334 (E_RNA) where: Base-Base interactions energy: -25.053 where: short stacking energy: -15.589 Base-Backbone interact. energy: -0.247 local terms energy: -50.416415 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -0.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -80.066601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.066601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.066601 (E_RNA) where: Base-Base interactions energy: -28.465 where: short stacking energy: -28.465 Base-Backbone interact. energy: -0.315 local terms energy: -51.286949 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -10.991 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -224.056075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.056075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.056075 (E_RNA) where: Base-Base interactions energy: -147.174 where: short stacking energy: -70.709 Base-Backbone interact. energy: -0.009 local terms energy: -76.873132 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -20.238 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: 196 Temperature: 0.950000 Total energy: -218.438999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.438999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.438999 (E_RNA) where: Base-Base interactions energy: -144.840 where: short stacking energy: -66.201 Base-Backbone interact. energy: -0.003 local terms energy: -73.596756 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -221.777442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.777442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.777442 (E_RNA) where: Base-Base interactions energy: -143.633 where: short stacking energy: -67.302 Base-Backbone interact. energy: -0.791 local terms energy: -77.353595 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -20.590 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: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -166.550240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.550240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.550240 (E_RNA) where: Base-Base interactions energy: -102.954 where: short stacking energy: -53.564 Base-Backbone interact. energy: -0.277 local terms energy: -63.319699 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -14.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -156.477449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.477449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.477449 (E_RNA) where: Base-Base interactions energy: -99.341 where: short stacking energy: -40.333 Base-Backbone interact. energy: -0.712 local terms energy: -56.424656 where: bonds (distance) C4'-P energy: -7.546 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -11.418 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -10.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -111.394766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.394766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.394766 (E_RNA) where: Base-Base interactions energy: -64.162 where: short stacking energy: -34.540 Base-Backbone interact. energy: -0.185 local terms energy: -47.048511 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -8.239 flat angles P-C4'-P energy: -4.341 tors. eta vs tors. theta energy: -6.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -85.387419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.387419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.387419 (E_RNA) where: Base-Base interactions energy: -25.465 where: short stacking energy: -22.477 Base-Backbone interact. energy: -1.154 local terms energy: -58.768461 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -2.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -90.230462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.230462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.230462 (E_RNA) where: Base-Base interactions energy: -39.756 where: short stacking energy: -39.561 Base-Backbone interact. energy: 2.449 local terms energy: -52.923866 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -7.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -86.297318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.297318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.297318 (E_RNA) where: Base-Base interactions energy: -30.940 where: short stacking energy: -20.299 Base-Backbone interact. energy: 1.569 local terms energy: -56.926462 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -74.486803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.486803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.486803 (E_RNA) where: Base-Base interactions energy: -34.002 where: short stacking energy: -33.879 Base-Backbone interact. energy: -0.121 local terms energy: -40.363821 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -12.041 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: 0.188 tors. eta vs tors. theta energy: -1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -231.398393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.398393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.398393 (E_RNA) where: Base-Base interactions energy: -153.192 where: short stacking energy: -67.652 Base-Backbone interact. energy: -0.034 local terms energy: -78.172065 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -17.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -222.814620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.814620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.814620 (E_RNA) where: Base-Base interactions energy: -146.708 where: short stacking energy: -69.587 Base-Backbone interact. energy: -0.003 local terms energy: -76.102799 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -19.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -206.393551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.393551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.393551 (E_RNA) where: Base-Base interactions energy: -137.125 where: short stacking energy: -69.652 Base-Backbone interact. energy: 2.214 local terms energy: -71.482768 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -149.609750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.609750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.609750 (E_RNA) where: Base-Base interactions energy: -87.258 where: short stacking energy: -55.196 Base-Backbone interact. energy: -0.421 local terms energy: -61.931373 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -14.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -167.614699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.614699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.614699 (E_RNA) where: Base-Base interactions energy: -100.692 where: short stacking energy: -44.478 Base-Backbone interact. energy: -0.290 local terms energy: -66.632520 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -10.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -95.732137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.732137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.732137 (E_RNA) where: Base-Base interactions energy: -40.790 where: short stacking energy: -40.790 Base-Backbone interact. energy: -0.133 local terms energy: -54.809608 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -9.941 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -7.044 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: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -90.170493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.170493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.170493 (E_RNA) where: Base-Base interactions energy: -36.199 where: short stacking energy: -26.249 Base-Backbone interact. energy: -0.187 local terms energy: -53.784262 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -2.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -94.950956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.950956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.950956 (E_RNA) where: Base-Base interactions energy: -43.973 where: short stacking energy: -13.903 Base-Backbone interact. energy: -0.733 local terms energy: -50.244956 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: 0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -76.961555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.961555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.961555 (E_RNA) where: Base-Base interactions energy: -28.274 where: short stacking energy: -28.274 Base-Backbone interact. energy: -0.183 local terms energy: -48.504477 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -10.870 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -82.221434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.221434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.221434 (E_RNA) where: Base-Base interactions energy: -31.678 where: short stacking energy: -12.357 Base-Backbone interact. energy: -0.372 local terms energy: -50.171521 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -9.102 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: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -223.199653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.199653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.199653 (E_RNA) where: Base-Base interactions energy: -151.899 where: short stacking energy: -76.059 Base-Backbone interact. energy: -0.001 local terms energy: -71.299927 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -10.624 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -13.175 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: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -220.067014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.067014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.067014 (E_RNA) where: Base-Base interactions energy: -145.200 where: short stacking energy: -70.448 Base-Backbone interact. energy: -0.056 local terms energy: -74.810357 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -217.336269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.336269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.336269 (E_RNA) where: Base-Base interactions energy: -141.146 where: short stacking energy: -70.123 Base-Backbone interact. energy: -0.008 local terms energy: -76.182666 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -10.427 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: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -187.231727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.231727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.231727 (E_RNA) where: Base-Base interactions energy: -121.552 where: short stacking energy: -54.979 Base-Backbone interact. energy: -0.506 local terms energy: -65.173852 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -11.891 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -15.744 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: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -166.882988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.882988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.882988 (E_RNA) where: Base-Base interactions energy: -109.493 where: short stacking energy: -57.275 Base-Backbone interact. energy: -0.082 local terms energy: -57.307948 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -11.464 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -13.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -105.807000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.807000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.807000 (E_RNA) where: Base-Base interactions energy: -46.648 where: short stacking energy: -42.263 Base-Backbone interact. energy: -0.013 local terms energy: -59.145761 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -5.965 tors. eta vs tors. theta energy: -10.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -87.918039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.918039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.918039 (E_RNA) where: Base-Base interactions energy: -39.616 where: short stacking energy: -24.161 Base-Backbone interact. energy: -0.166 local terms energy: -48.136643 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -11.266 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: 0.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -80.927299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.927299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.927299 (E_RNA) where: Base-Base interactions energy: -40.063 where: short stacking energy: -23.663 Base-Backbone interact. energy: -0.096 local terms energy: -40.768611 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -9.076 flat angles P-C4'-P energy: -6.330 tors. eta vs tors. theta energy: 2.554 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: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -86.498503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.498503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.498503 (E_RNA) where: Base-Base interactions energy: -38.460 where: short stacking energy: -24.555 Base-Backbone interact. energy: -0.469 local terms energy: -47.568702 where: bonds (distance) C4'-P energy: -11.727 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -11.827 flat angles P-C4'-P energy: -4.075 tors. eta vs tors. theta energy: -5.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -67.984506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.984506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.984506 (E_RNA) where: Base-Base interactions energy: -16.790 where: short stacking energy: -16.428 Base-Backbone interact. energy: 0.248 local terms energy: -51.442042 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -0.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -224.967263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.967263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.967263 (E_RNA) where: Base-Base interactions energy: -148.878 where: short stacking energy: -73.456 Base-Backbone interact. energy: -0.575 local terms energy: -75.514535 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -219.261006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.261006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.261006 (E_RNA) where: Base-Base interactions energy: -144.344 where: short stacking energy: -69.844 Base-Backbone interact. energy: -0.044 local terms energy: -74.872761 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -17.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -221.949367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.949367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.949367 (E_RNA) where: Base-Base interactions energy: -139.712 where: short stacking energy: -73.477 Base-Backbone interact. energy: -0.857 local terms energy: -81.380506 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -179.885158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.885158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.885158 (E_RNA) where: Base-Base interactions energy: -111.097 where: short stacking energy: -50.597 Base-Backbone interact. energy: -0.289 local terms energy: -68.499602 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -163.323308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.323308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.323308 (E_RNA) where: Base-Base interactions energy: -103.158 where: short stacking energy: -50.458 Base-Backbone interact. energy: 0.394 local terms energy: -60.559197 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -10.373 flat angles P-C4'-P energy: -6.276 tors. eta vs tors. theta energy: -13.600 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: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -100.679790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.679790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.679790 (E_RNA) where: Base-Base interactions energy: -43.743 where: short stacking energy: -31.715 Base-Backbone interact. energy: -0.600 local terms energy: -56.336787 where: bonds (distance) C4'-P energy: -8.957 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -8.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -82.627563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.627563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.627563 (E_RNA) where: Base-Base interactions energy: -26.853 where: short stacking energy: -20.950 Base-Backbone interact. energy: -0.183 local terms energy: -55.591787 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -11.271 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -1.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -76.982749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.982749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.982749 (E_RNA) where: Base-Base interactions energy: -20.569 where: short stacking energy: -18.760 Base-Backbone interact. energy: -0.155 local terms energy: -56.257923 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -4.157 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: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -77.366648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.366648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.366648 (E_RNA) where: Base-Base interactions energy: -31.874 where: short stacking energy: -26.965 Base-Backbone interact. energy: -0.131 local terms energy: -45.362157 where: bonds (distance) C4'-P energy: -9.650 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -80.752245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.752245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.752245 (E_RNA) where: Base-Base interactions energy: -30.502 where: short stacking energy: -26.203 Base-Backbone interact. energy: -0.041 local terms energy: -50.209600 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -2.170 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -220.214989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.214989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.214989 (E_RNA) where: Base-Base interactions energy: -142.918 where: short stacking energy: -68.987 Base-Backbone interact. energy: -0.004 local terms energy: -77.293378 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -4.305 tors. eta vs tors. theta energy: -23.459 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: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -223.339764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.339764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.339764 (E_RNA) where: Base-Base interactions energy: -143.100 where: short stacking energy: -71.222 Base-Backbone interact. energy: -0.632 local terms energy: -79.607674 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -10.098 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: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -221.399838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.399838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.399838 (E_RNA) where: Base-Base interactions energy: -149.592 where: short stacking energy: -75.732 Base-Backbone interact. energy: -0.002 local terms energy: -71.805068 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -185.509478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.509478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.509478 (E_RNA) where: Base-Base interactions energy: -116.960 where: short stacking energy: -50.218 Base-Backbone interact. energy: -0.057 local terms energy: -68.493000 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -14.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -166.519225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.519225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.519225 (E_RNA) where: Base-Base interactions energy: -109.439 where: short stacking energy: -47.658 Base-Backbone interact. energy: -0.051 local terms energy: -57.029275 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -9.967 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -12.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -93.659256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.659256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.659256 (E_RNA) where: Base-Base interactions energy: -40.146 where: short stacking energy: -35.131 Base-Backbone interact. energy: -0.116 local terms energy: -53.397729 where: bonds (distance) C4'-P energy: -9.292 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -8.288 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: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -84.314866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.314866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.314866 (E_RNA) where: Base-Base interactions energy: -29.225 where: short stacking energy: -26.419 Base-Backbone interact. energy: -0.136 local terms energy: -54.953914 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -5.512 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: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -81.590647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.590647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.590647 (E_RNA) where: Base-Base interactions energy: -28.069 where: short stacking energy: -28.069 Base-Backbone interact. energy: -0.118 local terms energy: -53.403924 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -4.492 tors. eta vs tors. theta energy: -6.828 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: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -83.961744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.961744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.961744 (E_RNA) where: Base-Base interactions energy: -36.300 where: short stacking energy: -36.152 Base-Backbone interact. energy: -0.550 local terms energy: -47.111808 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -11.896 flat angles C4'-P-C4' energy: -8.508 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -6.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -87.864352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.864352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.864352 (E_RNA) where: Base-Base interactions energy: -34.082 where: short stacking energy: -34.082 Base-Backbone interact. energy: -0.192 local terms energy: -53.589989 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -8.044 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -5.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -226.219703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.219703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.219703 (E_RNA) where: Base-Base interactions energy: -146.416 where: short stacking energy: -67.123 Base-Backbone interact. energy: -0.082 local terms energy: -79.721871 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -13.660 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -220.657044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.657044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.657044 (E_RNA) where: Base-Base interactions energy: -144.748 where: short stacking energy: -71.821 Base-Backbone interact. energy: -0.006 local terms energy: -75.903358 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -223.447069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.447069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.447069 (E_RNA) where: Base-Base interactions energy: -144.349 where: short stacking energy: -69.373 Base-Backbone interact. energy: -0.006 local terms energy: -79.092458 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -20.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -180.069642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.069642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.069642 (E_RNA) where: Base-Base interactions energy: -113.230 where: short stacking energy: -53.218 Base-Backbone interact. energy: -0.001 local terms energy: -66.837898 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -17.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -166.284465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.284465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.284465 (E_RNA) where: Base-Base interactions energy: -103.007 where: short stacking energy: -57.253 Base-Backbone interact. energy: 1.589 local terms energy: -64.865872 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -5.224 tors. eta vs tors. theta energy: -16.039 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: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -88.358107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.358107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.358107 (E_RNA) where: Base-Base interactions energy: -35.823 where: short stacking energy: -35.823 Base-Backbone interact. energy: -0.308 local terms energy: -52.227487 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -10.695 flat angles C4'-P-C4' energy: -10.734 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -7.583 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: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -95.370627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.370627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.370627 (E_RNA) where: Base-Base interactions energy: -31.730 where: short stacking energy: -30.504 Base-Backbone interact. energy: -0.115 local terms energy: -63.526171 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -6.796 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: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -85.450614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.450614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.450614 (E_RNA) where: Base-Base interactions energy: -32.303 where: short stacking energy: -30.401 Base-Backbone interact. energy: -0.042 local terms energy: -53.105647 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -102.687640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.687640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.687640 (E_RNA) where: Base-Base interactions energy: -46.474 where: short stacking energy: -27.276 Base-Backbone interact. energy: 0.404 local terms energy: -56.617639 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -6.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -78.193023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.193023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.193023 (E_RNA) where: Base-Base interactions energy: -31.163 where: short stacking energy: -28.307 Base-Backbone interact. energy: 0.253 local terms energy: -47.282486 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -2.578 tors. eta vs tors. theta energy: -1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -218.018054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.018054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.018054 (E_RNA) where: Base-Base interactions energy: -140.101 where: short stacking energy: -73.127 Base-Backbone interact. energy: -0.001 local terms energy: -77.916797 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -219.225428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.225428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.225428 (E_RNA) where: Base-Base interactions energy: -143.793 where: short stacking energy: -68.059 Base-Backbone interact. energy: -0.290 local terms energy: -75.142487 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -20.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -176.821174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.821174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.821174 (E_RNA) where: Base-Base interactions energy: -107.855 where: short stacking energy: -51.227 Base-Backbone interact. energy: -0.031 local terms energy: -68.935604 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -196.412779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.412779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.412779 (E_RNA) where: Base-Base interactions energy: -127.866 where: short stacking energy: -61.933 Base-Backbone interact. energy: -0.015 local terms energy: -68.531872 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -17.243 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: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -154.840644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.840644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.840644 (E_RNA) where: Base-Base interactions energy: -96.255 where: short stacking energy: -32.834 Base-Backbone interact. energy: -0.970 local terms energy: -57.615524 where: bonds (distance) C4'-P energy: -10.664 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -5.750 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: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -109.123929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.123929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.123929 (E_RNA) where: Base-Base interactions energy: -56.763 where: short stacking energy: -29.424 Base-Backbone interact. energy: -0.046 local terms energy: -52.314899 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -7.226 tors. eta vs tors. theta energy: -0.026 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: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -78.616203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.616203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.616203 (E_RNA) where: Base-Base interactions energy: -24.647 where: short stacking energy: -23.415 Base-Backbone interact. energy: -0.166 local terms energy: -53.802383 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -9.662 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: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -97.997748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.997748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.997748 (E_RNA) where: Base-Base interactions energy: -48.457 where: short stacking energy: -38.451 Base-Backbone interact. energy: -0.221 local terms energy: -49.320253 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -8.748 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -3.532 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: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -76.134088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.134088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.134088 (E_RNA) where: Base-Base interactions energy: -28.142 where: short stacking energy: -25.635 Base-Backbone interact. energy: -0.726 local terms energy: -47.266400 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -10.647 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -2.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -76.610307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.610307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.610307 (E_RNA) where: Base-Base interactions energy: -26.463 where: short stacking energy: -21.299 Base-Backbone interact. energy: -0.087 local terms energy: -50.060571 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -9.119 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -221.198161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.198161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.198161 (E_RNA) where: Base-Base interactions energy: -142.974 where: short stacking energy: -72.414 Base-Backbone interact. energy: -0.002 local terms energy: -78.222973 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -20.156 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: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -226.955229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.955229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.955229 (E_RNA) where: Base-Base interactions energy: -147.482 where: short stacking energy: -68.298 Base-Backbone interact. energy: -0.266 local terms energy: -79.207725 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -20.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -177.117138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.117138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.117138 (E_RNA) where: Base-Base interactions energy: -109.293 where: short stacking energy: -53.843 Base-Backbone interact. energy: 0.248 local terms energy: -68.072153 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -14.732 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: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -213.838767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.838767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.838767 (E_RNA) where: Base-Base interactions energy: -141.983 where: short stacking energy: -67.464 Base-Backbone interact. energy: -0.000 local terms energy: -71.855614 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -20.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -158.308883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.308883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.308883 (E_RNA) where: Base-Base interactions energy: -107.025 where: short stacking energy: -52.707 Base-Backbone interact. energy: -0.112 local terms energy: -51.171789 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -7.956 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -9.740 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: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -110.098450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.098450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.098450 (E_RNA) where: Base-Base interactions energy: -60.380 where: short stacking energy: -31.288 Base-Backbone interact. energy: -0.270 local terms energy: -49.448204 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -11.420 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -94.366833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.366833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.366833 (E_RNA) where: Base-Base interactions energy: -42.973 where: short stacking energy: -23.321 Base-Backbone interact. energy: -0.375 local terms energy: -51.019072 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -79.791294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.791294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.791294 (E_RNA) where: Base-Base interactions energy: -25.304 where: short stacking energy: -24.452 Base-Backbone interact. energy: -0.118 local terms energy: -54.368605 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -83.929645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.929645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.929645 (E_RNA) where: Base-Base interactions energy: -30.429 where: short stacking energy: -22.291 Base-Backbone interact. energy: -0.173 local terms energy: -53.327154 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -9.949 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -3.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -75.377745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.377745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.377745 (E_RNA) where: Base-Base interactions energy: -31.330 where: short stacking energy: -13.101 Base-Backbone interact. energy: -0.740 local terms energy: -43.307773 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: 2.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -232.964376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.964376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.964376 (E_RNA) where: Base-Base interactions energy: -147.474 where: short stacking energy: -74.053 Base-Backbone interact. energy: -0.002 local terms energy: -85.488816 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -21.706 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: 204 Temperature: 0.950000 Total energy: -220.042320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.042320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.042320 (E_RNA) where: Base-Base interactions energy: -140.565 where: short stacking energy: -71.892 Base-Backbone interact. energy: -0.045 local terms energy: -79.432281 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -22.566 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: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -220.882210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.882210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.882210 (E_RNA) where: Base-Base interactions energy: -146.404 where: short stacking energy: -69.139 Base-Backbone interact. energy: -0.002 local terms energy: -74.475943 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -18.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -188.073875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.073875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.073875 (E_RNA) where: Base-Base interactions energy: -116.446 where: short stacking energy: -57.292 Base-Backbone interact. energy: -0.019 local terms energy: -71.608483 where: bonds (distance) C4'-P energy: -9.155 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -166.016873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.016873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.016873 (E_RNA) where: Base-Base interactions energy: -105.279 where: short stacking energy: -46.634 Base-Backbone interact. energy: -1.076 local terms energy: -59.661542 where: bonds (distance) C4'-P energy: -10.821 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: -17.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -93.388099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.388099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.388099 (E_RNA) where: Base-Base interactions energy: -36.413 where: short stacking energy: -28.474 Base-Backbone interact. energy: -2.606 local terms energy: -54.368960 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: 1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -91.108363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.108363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.108363 (E_RNA) where: Base-Base interactions energy: -41.227 where: short stacking energy: -36.928 Base-Backbone interact. energy: 0.810 local terms energy: -50.690835 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -12.438 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -7.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -93.130586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.130586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.130586 (E_RNA) where: Base-Base interactions energy: -41.844 where: short stacking energy: -28.428 Base-Backbone interact. energy: -0.029 local terms energy: -51.257684 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -2.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -81.679162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.679162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.679162 (E_RNA) where: Base-Base interactions energy: -23.545 where: short stacking energy: -23.545 Base-Backbone interact. energy: -0.082 local terms energy: -58.052944 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -8.726 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: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -71.666756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.666756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.666756 (E_RNA) where: Base-Base interactions energy: -21.495 where: short stacking energy: -20.965 Base-Backbone interact. energy: -0.401 local terms energy: -49.771094 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -8.482 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: 2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -229.628641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.628641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.628641 (E_RNA) where: Base-Base interactions energy: -154.491 where: short stacking energy: -66.789 Base-Backbone interact. energy: -0.403 local terms energy: -74.734841 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -17.545 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: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -231.807778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.807778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.807778 (E_RNA) where: Base-Base interactions energy: -154.351 where: short stacking energy: -75.617 Base-Backbone interact. energy: -0.004 local terms energy: -77.452895 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -19.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -216.756902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.756902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.756902 (E_RNA) where: Base-Base interactions energy: -140.759 where: short stacking energy: -71.639 Base-Backbone interact. energy: -0.003 local terms energy: -75.995127 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -18.408 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: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -168.025372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.025372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.025372 (E_RNA) where: Base-Base interactions energy: -105.020 where: short stacking energy: -44.569 Base-Backbone interact. energy: -0.025 local terms energy: -62.979996 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -12.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -152.433568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.433568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.433568 (E_RNA) where: Base-Base interactions energy: -97.013 where: short stacking energy: -43.795 Base-Backbone interact. energy: -0.437 local terms energy: -54.983636 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -10.912 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -9.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -89.421501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.421501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.421501 (E_RNA) where: Base-Base interactions energy: -31.300 where: short stacking energy: -31.300 Base-Backbone interact. energy: 0.029 local terms energy: -58.150906 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -5.291 tors. eta vs tors. theta energy: -3.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -85.959040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.959040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.959040 (E_RNA) where: Base-Base interactions energy: -34.842 where: short stacking energy: -32.168 Base-Backbone interact. energy: -0.108 local terms energy: -51.009286 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -9.664 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -81.371218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.371218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.371218 (E_RNA) where: Base-Base interactions energy: -30.051 where: short stacking energy: -29.760 Base-Backbone interact. energy: 0.661 local terms energy: -51.981025 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -81.148340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.148340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.148340 (E_RNA) where: Base-Base interactions energy: -35.729 where: short stacking energy: -35.729 Base-Backbone interact. energy: -0.004 local terms energy: -45.415377 where: bonds (distance) C4'-P energy: -9.405 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -2.305 tors. eta vs tors. theta energy: -5.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -76.968547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.968547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.968547 (E_RNA) where: Base-Base interactions energy: -31.637 where: short stacking energy: -25.519 Base-Backbone interact. energy: -0.048 local terms energy: -45.282717 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -8.725 flat angles P-C4'-P energy: -1.673 tors. eta vs tors. theta energy: -7.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -231.645674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.645674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.645674 (E_RNA) where: Base-Base interactions energy: -150.546 where: short stacking energy: -68.614 Base-Backbone interact. energy: -0.856 local terms energy: -80.242993 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -225.215620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.215620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.215620 (E_RNA) where: Base-Base interactions energy: -141.498 where: short stacking energy: -70.909 Base-Backbone interact. energy: -0.000 local terms energy: -83.717750 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -22.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -218.323767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.323767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.323767 (E_RNA) where: Base-Base interactions energy: -142.087 where: short stacking energy: -67.503 Base-Backbone interact. energy: -0.013 local terms energy: -76.223495 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -190.011127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.011127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.011127 (E_RNA) where: Base-Base interactions energy: -114.750 where: short stacking energy: -49.282 Base-Backbone interact. energy: -0.251 local terms energy: -75.010188 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -13.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -104.230870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.230870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.230870 (E_RNA) where: Base-Base interactions energy: -45.981 where: short stacking energy: -44.043 Base-Backbone interact. energy: -0.024 local terms energy: -58.225869 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -9.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -150.247610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.247610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.247610 (E_RNA) where: Base-Base interactions energy: -91.780 where: short stacking energy: -42.971 Base-Backbone interact. energy: -0.177 local terms energy: -58.290665 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -10.043 flat angles P-C4'-P energy: -6.426 tors. eta vs tors. theta energy: -10.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -92.346646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.346646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.346646 (E_RNA) where: Base-Base interactions energy: -40.915 where: short stacking energy: -39.331 Base-Backbone interact. energy: -0.402 local terms energy: -51.029517 where: bonds (distance) C4'-P energy: -9.860 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -11.288 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -7.670 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: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -96.854177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.854177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.854177 (E_RNA) where: Base-Base interactions energy: -41.035 where: short stacking energy: -28.971 Base-Backbone interact. energy: -0.058 local terms energy: -55.761759 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -83.983098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.983098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.983098 (E_RNA) where: Base-Base interactions energy: -27.954 where: short stacking energy: -27.954 Base-Backbone interact. energy: -0.195 local terms energy: -55.834141 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -77.455094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.455094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.455094 (E_RNA) where: Base-Base interactions energy: -22.878 where: short stacking energy: -22.442 Base-Backbone interact. energy: -0.127 local terms energy: -54.450328 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -5.928 tors. eta vs tors. theta energy: -3.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -227.020924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.020924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.020924 (E_RNA) where: Base-Base interactions energy: -150.880 where: short stacking energy: -67.883 Base-Backbone interact. energy: -0.002 local terms energy: -76.139739 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -6.212 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -223.812966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.812966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.812966 (E_RNA) where: Base-Base interactions energy: -143.166 where: short stacking energy: -69.786 Base-Backbone interact. energy: -0.006 local terms energy: -80.640927 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -21.513 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: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -221.228403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.228403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.228403 (E_RNA) where: Base-Base interactions energy: -150.889 where: short stacking energy: -68.168 Base-Backbone interact. energy: -0.008 local terms energy: -70.331117 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -10.026 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -16.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -177.220588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.220588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.220588 (E_RNA) where: Base-Base interactions energy: -110.877 where: short stacking energy: -56.931 Base-Backbone interact. energy: -0.095 local terms energy: -66.248646 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -104.501067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.501067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.501067 (E_RNA) where: Base-Base interactions energy: -50.028 where: short stacking energy: -34.216 Base-Backbone interact. energy: -0.364 local terms energy: -54.108863 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: -5.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -149.427010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.427010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.427010 (E_RNA) where: Base-Base interactions energy: -99.230 where: short stacking energy: -43.492 Base-Backbone interact. energy: 0.078 local terms energy: -50.274945 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -2.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -93.917848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.917848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.917848 (E_RNA) where: Base-Base interactions energy: -39.701 where: short stacking energy: -29.387 Base-Backbone interact. energy: -0.130 local terms energy: -54.087013 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -10.029 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -5.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -117.403197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.403197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.403197 (E_RNA) where: Base-Base interactions energy: -61.510 where: short stacking energy: -42.232 Base-Backbone interact. energy: -0.608 local terms energy: -55.284857 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -12.477 flat angles C4'-P-C4' energy: -11.087 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -11.138 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: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -82.491936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.491936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.491936 (E_RNA) where: Base-Base interactions energy: -35.431 where: short stacking energy: -22.639 Base-Backbone interact. energy: -0.035 local terms energy: -47.025979 where: bonds (distance) C4'-P energy: -9.959 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -5.537 tors. eta vs tors. theta energy: 0.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -81.070124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.070124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.070124 (E_RNA) where: Base-Base interactions energy: -30.492 where: short stacking energy: -27.289 Base-Backbone interact. energy: -0.096 local terms energy: -50.482106 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -10.034 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -0.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -222.967519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.967519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.967519 (E_RNA) where: Base-Base interactions energy: -140.414 where: short stacking energy: -64.612 Base-Backbone interact. energy: -0.511 local terms energy: -82.042435 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -11.920 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: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -228.492757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.492757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.492757 (E_RNA) where: Base-Base interactions energy: -151.415 where: short stacking energy: -76.697 Base-Backbone interact. energy: -0.001 local terms energy: -77.076715 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -9.919 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: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -215.398939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.398939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.398939 (E_RNA) where: Base-Base interactions energy: -137.858 where: short stacking energy: -66.188 Base-Backbone interact. energy: -0.001 local terms energy: -77.540475 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -183.217852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.217852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.217852 (E_RNA) where: Base-Base interactions energy: -118.693 where: short stacking energy: -52.949 Base-Backbone interact. energy: -0.287 local terms energy: -64.238564 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -10.536 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -14.783 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: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -144.723464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.723464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.723464 (E_RNA) where: Base-Base interactions energy: -93.507 where: short stacking energy: -41.745 Base-Backbone interact. energy: -0.648 local terms energy: -50.568328 where: bonds (distance) C4'-P energy: -10.244 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -10.082 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -98.691247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.691247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.691247 (E_RNA) where: Base-Base interactions energy: -41.483 where: short stacking energy: -41.483 Base-Backbone interact. energy: -0.423 local terms energy: -56.784907 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -99.265215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.265215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.265215 (E_RNA) where: Base-Base interactions energy: -42.069 where: short stacking energy: -27.738 Base-Backbone interact. energy: -0.040 local terms energy: -57.156134 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -3.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -89.347882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.347882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.347882 (E_RNA) where: Base-Base interactions energy: -31.688 where: short stacking energy: -31.688 Base-Backbone interact. energy: -0.138 local terms energy: -57.522555 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -3.393 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: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -83.164713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.164713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.164713 (E_RNA) where: Base-Base interactions energy: -29.860 where: short stacking energy: -28.298 Base-Backbone interact. energy: -0.183 local terms energy: -53.121422 where: bonds (distance) C4'-P energy: -9.904 bonds (distance) P-C4' energy: -11.965 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -6.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -79.356538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.356538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.356538 (E_RNA) where: Base-Base interactions energy: -31.567 where: short stacking energy: -30.862 Base-Backbone interact. energy: -0.238 local terms energy: -47.551316 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -8.791 flat angles C4'-P-C4' energy: -11.551 flat angles P-C4'-P energy: -4.745 tors. eta vs tors. theta energy: -8.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -216.585755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.585755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.585755 (E_RNA) where: Base-Base interactions energy: -138.449 where: short stacking energy: -70.838 Base-Backbone interact. energy: -0.013 local terms energy: -78.123605 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -23.617 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: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -220.293886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.293886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.293886 (E_RNA) where: Base-Base interactions energy: -141.475 where: short stacking energy: -68.964 Base-Backbone interact. energy: -0.002 local terms energy: -78.816531 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -12.317 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: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -220.155862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.155862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.155862 (E_RNA) where: Base-Base interactions energy: -145.631 where: short stacking energy: -66.647 Base-Backbone interact. energy: -0.061 local terms energy: -74.463397 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -11.410 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: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -173.069311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.069311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.069311 (E_RNA) where: Base-Base interactions energy: -101.098 where: short stacking energy: -45.351 Base-Backbone interact. energy: -0.098 local terms energy: -71.873684 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -11.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -151.582757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.582757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.582757 (E_RNA) where: Base-Base interactions energy: -89.898 where: short stacking energy: -42.995 Base-Backbone interact. energy: -0.227 local terms energy: -61.457467 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -8.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -89.826561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.826561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.826561 (E_RNA) where: Base-Base interactions energy: -35.548 where: short stacking energy: -29.274 Base-Backbone interact. energy: -0.234 local terms energy: -54.045139 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -9.972 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -4.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -92.095161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.095161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.095161 (E_RNA) where: Base-Base interactions energy: -41.852 where: short stacking energy: -40.733 Base-Backbone interact. energy: -0.011 local terms energy: -50.232284 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -5.820 tors. eta vs tors. theta energy: -5.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -91.847780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.847780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.847780 (E_RNA) where: Base-Base interactions energy: -36.794 where: short stacking energy: -29.602 Base-Backbone interact. energy: -0.289 local terms energy: -54.764835 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -12.129 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -2.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -73.444554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.444554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.444554 (E_RNA) where: Base-Base interactions energy: -23.627 where: short stacking energy: -19.279 Base-Backbone interact. energy: -0.162 local terms energy: -49.656320 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -4.821 tors. eta vs tors. theta energy: -1.662 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: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -76.306118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.306118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.306118 (E_RNA) where: Base-Base interactions energy: -27.671 where: short stacking energy: -25.556 Base-Backbone interact. energy: -0.029 local terms energy: -48.605520 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -10.970 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: 0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -226.556194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.556194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.556194 (E_RNA) where: Base-Base interactions energy: -145.041 where: short stacking energy: -68.372 Base-Backbone interact. energy: -0.084 local terms energy: -81.431645 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -20.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -226.958506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.958506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.958506 (E_RNA) where: Base-Base interactions energy: -151.123 where: short stacking energy: -71.266 Base-Backbone interact. energy: -0.000 local terms energy: -75.835814 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -12.377 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: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -221.223691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.223691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.223691 (E_RNA) where: Base-Base interactions energy: -147.001 where: short stacking energy: -72.260 Base-Backbone interact. energy: -0.160 local terms energy: -74.062577 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -23.307 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: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -165.498094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.498094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.498094 (E_RNA) where: Base-Base interactions energy: -99.700 where: short stacking energy: -44.542 Base-Backbone interact. energy: -0.102 local terms energy: -65.696403 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -11.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -187.649728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.649728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.649728 (E_RNA) where: Base-Base interactions energy: -117.477 where: short stacking energy: -52.107 Base-Backbone interact. energy: -0.004 local terms energy: -70.168158 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -18.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -93.111243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.111243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.111243 (E_RNA) where: Base-Base interactions energy: -36.981 where: short stacking energy: -35.916 Base-Backbone interact. energy: -0.062 local terms energy: -56.068564 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -113.601776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.601776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.601776 (E_RNA) where: Base-Base interactions energy: -59.130 where: short stacking energy: -23.316 Base-Backbone interact. energy: -0.084 local terms energy: -54.387140 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -11.124 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: 0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -91.562277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.562277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.562277 (E_RNA) where: Base-Base interactions energy: -42.022 where: short stacking energy: -36.485 Base-Backbone interact. energy: -0.036 local terms energy: -49.505212 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -11.528 flat angles C4'-P-C4' energy: -10.898 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -5.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -81.020719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.020719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.020719 (E_RNA) where: Base-Base interactions energy: -32.325 where: short stacking energy: -30.242 Base-Backbone interact. energy: -0.176 local terms energy: -48.520486 where: bonds (distance) C4'-P energy: -11.134 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -4.333 tors. eta vs tors. theta energy: -6.280 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: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -70.144579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.144579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.144579 (E_RNA) where: Base-Base interactions energy: -20.315 where: short stacking energy: -13.381 Base-Backbone interact. energy: -0.639 local terms energy: -49.191009 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: 1.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -222.539624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.539624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.539624 (E_RNA) where: Base-Base interactions energy: -141.266 where: short stacking energy: -66.315 Base-Backbone interact. energy: -0.102 local terms energy: -81.171412 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -21.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -228.652032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.652032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.652032 (E_RNA) where: Base-Base interactions energy: -152.974 where: short stacking energy: -76.857 Base-Backbone interact. energy: 0.728 local terms energy: -76.405963 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -222.681896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.681896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.681896 (E_RNA) where: Base-Base interactions energy: -144.942 where: short stacking energy: -72.331 Base-Backbone interact. energy: -0.047 local terms energy: -77.693560 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -21.252 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: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -139.195507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.195507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.195507 (E_RNA) where: Base-Base interactions energy: -80.568 where: short stacking energy: -35.403 Base-Backbone interact. energy: -0.064 local terms energy: -58.563383 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -3.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -158.656103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.656103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.656103 (E_RNA) where: Base-Base interactions energy: -94.333 where: short stacking energy: -43.990 Base-Backbone interact. energy: 1.553 local terms energy: -65.875876 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -13.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -117.504853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.504853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.504853 (E_RNA) where: Base-Base interactions energy: -58.392 where: short stacking energy: -37.922 Base-Backbone interact. energy: -0.123 local terms energy: -58.990609 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -8.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -94.220531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.220531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.220531 (E_RNA) where: Base-Base interactions energy: -47.922 where: short stacking energy: -33.367 Base-Backbone interact. energy: -0.052 local terms energy: -46.246636 where: bonds (distance) C4'-P energy: -9.901 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -2.805 tors. eta vs tors. theta energy: -8.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -85.652547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.652547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.652547 (E_RNA) where: Base-Base interactions energy: -34.042 where: short stacking energy: -18.767 Base-Backbone interact. energy: -0.048 local terms energy: -51.562606 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -12.607 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -4.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -80.113622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.113622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.113622 (E_RNA) where: Base-Base interactions energy: -25.020 where: short stacking energy: -24.273 Base-Backbone interact. energy: -0.066 local terms energy: -55.027692 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -2.239 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: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -76.677659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.677659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.677659 (E_RNA) where: Base-Base interactions energy: -19.184 where: short stacking energy: -18.539 Base-Backbone interact. energy: 0.129 local terms energy: -57.622329 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -12.198 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -231.071931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.071931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.071931 (E_RNA) where: Base-Base interactions energy: -153.781 where: short stacking energy: -69.177 Base-Backbone interact. energy: -0.438 local terms energy: -76.852290 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -20.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -216.556978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.556978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.556978 (E_RNA) where: Base-Base interactions energy: -140.712 where: short stacking energy: -67.776 Base-Backbone interact. energy: -0.002 local terms energy: -75.842252 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -17.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -216.536227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.536227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.536227 (E_RNA) where: Base-Base interactions energy: -143.282 where: short stacking energy: -75.442 Base-Backbone interact. energy: -0.010 local terms energy: -73.244706 where: bonds (distance) C4'-P energy: -10.379 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -128.276614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.276614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.276614 (E_RNA) where: Base-Base interactions energy: -65.952 where: short stacking energy: -43.162 Base-Backbone interact. energy: -0.165 local terms energy: -62.159812 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -9.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -150.177765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.177765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.177765 (E_RNA) where: Base-Base interactions energy: -90.615 where: short stacking energy: -46.167 Base-Backbone interact. energy: -0.251 local terms energy: -59.312568 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -11.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -91.235979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.235979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.235979 (E_RNA) where: Base-Base interactions energy: -41.616 where: short stacking energy: -17.298 Base-Backbone interact. energy: 0.472 local terms energy: -50.091940 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -4.136 tors. eta vs tors. theta energy: -1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -82.562673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.562673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.562673 (E_RNA) where: Base-Base interactions energy: -33.895 where: short stacking energy: -33.996 Base-Backbone interact. energy: -0.423 local terms energy: -48.245023 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -11.315 flat angles P-C4'-P energy: -1.809 tors. eta vs tors. theta energy: -4.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -83.776931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.776931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.776931 (E_RNA) where: Base-Base interactions energy: -24.585 where: short stacking energy: -23.430 Base-Backbone interact. energy: -0.238 local terms energy: -58.953856 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -4.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -88.207865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.207865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.207865 (E_RNA) where: Base-Base interactions energy: -40.528 where: short stacking energy: -29.534 Base-Backbone interact. energy: -0.129 local terms energy: -47.550004 where: bonds (distance) C4'-P energy: -6.140 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -2.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -77.908042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.908042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.908042 (E_RNA) where: Base-Base interactions energy: -35.541 where: short stacking energy: -27.734 Base-Backbone interact. energy: 1.669 local terms energy: -44.035459 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -11.812 flat angles C4'-P-C4' energy: -9.500 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -229.879375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.879375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.879375 (E_RNA) where: Base-Base interactions energy: -150.886 where: short stacking energy: -73.199 Base-Backbone interact. energy: -0.008 local terms energy: -78.985197 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -10.501 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: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -223.921831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.921831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.921831 (E_RNA) where: Base-Base interactions energy: -145.731 where: short stacking energy: -68.686 Base-Backbone interact. energy: -0.017 local terms energy: -78.173279 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -21.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -211.239415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.239415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.239415 (E_RNA) where: Base-Base interactions energy: -138.056 where: short stacking energy: -70.831 Base-Backbone interact. energy: -0.006 local terms energy: -73.177879 where: bonds (distance) C4'-P energy: -10.351 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -182.641189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.641189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.641189 (E_RNA) where: Base-Base interactions energy: -112.985 where: short stacking energy: -52.960 Base-Backbone interact. energy: -0.073 local terms energy: -69.583017 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -14.418 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: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -97.238816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.238816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.238816 (E_RNA) where: Base-Base interactions energy: -49.937 where: short stacking energy: -39.021 Base-Backbone interact. energy: -0.066 local terms energy: -47.235847 where: bonds (distance) C4'-P energy: -9.714 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -5.071 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: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -96.157759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.157759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.157759 (E_RNA) where: Base-Base interactions energy: -39.525 where: short stacking energy: -39.525 Base-Backbone interact. energy: -0.047 local terms energy: -56.585778 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -8.789 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: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -91.902117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.902117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.902117 (E_RNA) where: Base-Base interactions energy: -40.088 where: short stacking energy: -39.584 Base-Backbone interact. energy: -0.244 local terms energy: -51.570745 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -7.688 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -87.717645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.717645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.717645 (E_RNA) where: Base-Base interactions energy: -36.173 where: short stacking energy: -28.204 Base-Backbone interact. energy: -0.111 local terms energy: -51.434436 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -9.883 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -72.670194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.670194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.670194 (E_RNA) where: Base-Base interactions energy: -25.632 where: short stacking energy: -25.632 Base-Backbone interact. energy: -0.218 local terms energy: -46.820066 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -10.232 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: 2.045 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: 213 Temperature: 1.350000 Total energy: -75.866236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.866236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.866236 (E_RNA) where: Base-Base interactions energy: -19.096 where: short stacking energy: -18.864 Base-Backbone interact. energy: -1.627 local terms energy: -55.143361 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -2.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -230.136107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.136107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.136107 (E_RNA) where: Base-Base interactions energy: -152.979 where: short stacking energy: -78.821 Base-Backbone interact. energy: -0.023 local terms energy: -77.133723 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -21.072 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: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -226.553220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.553220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.553220 (E_RNA) where: Base-Base interactions energy: -147.883 where: short stacking energy: -71.020 Base-Backbone interact. energy: -0.001 local terms energy: -78.669675 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -20.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -216.559351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.559351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.559351 (E_RNA) where: Base-Base interactions energy: -137.388 where: short stacking energy: -63.483 Base-Backbone interact. energy: -0.014 local terms energy: -79.156889 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -180.231679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.231679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.231679 (E_RNA) where: Base-Base interactions energy: -106.906 where: short stacking energy: -52.420 Base-Backbone interact. energy: -0.016 local terms energy: -73.310006 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -19.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -107.722235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.722235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.722235 (E_RNA) where: Base-Base interactions energy: -48.812 where: short stacking energy: -39.780 Base-Backbone interact. energy: 0.198 local terms energy: -59.108681 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -96.953839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.953839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.953839 (E_RNA) where: Base-Base interactions energy: -31.088 where: short stacking energy: -30.625 Base-Backbone interact. energy: 0.178 local terms energy: -66.043734 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -5.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -90.714932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.714932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.714932 (E_RNA) where: Base-Base interactions energy: -32.018 where: short stacking energy: -32.018 Base-Backbone interact. energy: -0.002 local terms energy: -58.695187 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -84.941996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.941996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.941996 (E_RNA) where: Base-Base interactions energy: -32.003 where: short stacking energy: -19.928 Base-Backbone interact. energy: -0.162 local terms energy: -52.776799 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -2.945 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: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -69.424146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.424146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.424146 (E_RNA) where: Base-Base interactions energy: -22.110 where: short stacking energy: -22.110 Base-Backbone interact. energy: -0.060 local terms energy: -47.254506 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -7.801 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -72.136341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.136341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.136341 (E_RNA) where: Base-Base interactions energy: -20.454 where: short stacking energy: -20.454 Base-Backbone interact. energy: -0.243 local terms energy: -51.439034 where: bonds (distance) C4'-P energy: -10.763 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -11.936 flat angles P-C4'-P energy: -4.852 tors. eta vs tors. theta energy: -8.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -224.234693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.234693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.234693 (E_RNA) where: Base-Base interactions energy: -145.897 where: short stacking energy: -72.426 Base-Backbone interact. energy: -0.000 local terms energy: -78.337601 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -20.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -227.035558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.035558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.035558 (E_RNA) where: Base-Base interactions energy: -143.064 where: short stacking energy: -67.641 Base-Backbone interact. energy: -0.492 local terms energy: -83.479601 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -18.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -222.782978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.782978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.782978 (E_RNA) where: Base-Base interactions energy: -145.379 where: short stacking energy: -68.721 Base-Backbone interact. energy: -0.606 local terms energy: -76.798225 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -22.625 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: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -182.849266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.849266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.849266 (E_RNA) where: Base-Base interactions energy: -113.607 where: short stacking energy: -62.803 Base-Backbone interact. energy: -0.096 local terms energy: -69.145856 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -17.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -109.169300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.169300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.169300 (E_RNA) where: Base-Base interactions energy: -39.794 where: short stacking energy: -39.794 Base-Backbone interact. energy: -0.126 local terms energy: -69.249004 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -10.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -108.699706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.699706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.699706 (E_RNA) where: Base-Base interactions energy: -51.341 where: short stacking energy: -32.693 Base-Backbone interact. energy: 0.363 local terms energy: -57.721294 where: bonds (distance) C4'-P energy: -8.894 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -11.978 flat angles P-C4'-P energy: -14.173 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: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -91.537078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.537078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.537078 (E_RNA) where: Base-Base interactions energy: -36.182 where: short stacking energy: -32.498 Base-Backbone interact. energy: -0.048 local terms energy: -55.306896 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -8.056 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -86.905739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.905739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.905739 (E_RNA) where: Base-Base interactions energy: -29.660 where: short stacking energy: -29.660 Base-Backbone interact. energy: 0.048 local terms energy: -57.294058 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -9.758 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -75.339621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.339621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.339621 (E_RNA) where: Base-Base interactions energy: -19.169 where: short stacking energy: -16.567 Base-Backbone interact. energy: 0.179 local terms energy: -56.349913 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -11.372 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -80.878129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.878129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.878129 (E_RNA) where: Base-Base interactions energy: -34.361 where: short stacking energy: -25.461 Base-Backbone interact. energy: -0.067 local terms energy: -46.450544 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -1.733 tors. eta vs tors. theta energy: -2.792 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: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -230.182238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.182238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.182238 (E_RNA) where: Base-Base interactions energy: -151.029 where: short stacking energy: -72.862 Base-Backbone interact. energy: -0.001 local terms energy: -79.152737 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -12.083 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: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -216.437560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.437560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.437560 (E_RNA) where: Base-Base interactions energy: -141.817 where: short stacking energy: -69.843 Base-Backbone interact. energy: -0.000 local terms energy: -74.620071 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -20.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -214.786612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.786612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.786612 (E_RNA) where: Base-Base interactions energy: -135.734 where: short stacking energy: -63.392 Base-Backbone interact. energy: -0.079 local terms energy: -78.973458 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -18.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -183.971777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.971777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.971777 (E_RNA) where: Base-Base interactions energy: -112.653 where: short stacking energy: -59.351 Base-Backbone interact. energy: -0.003 local terms energy: -71.316199 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -8.944 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -114.349653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.349653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.349653 (E_RNA) where: Base-Base interactions energy: -54.854 where: short stacking energy: -31.426 Base-Backbone interact. energy: -0.322 local terms energy: -59.173093 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -95.288831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.288831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.288831 (E_RNA) where: Base-Base interactions energy: -35.446 where: short stacking energy: -24.757 Base-Backbone interact. energy: -0.913 local terms energy: -58.930012 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -9.760 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: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -87.300471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.300471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.300471 (E_RNA) where: Base-Base interactions energy: -37.541 where: short stacking energy: -37.541 Base-Backbone interact. energy: -0.185 local terms energy: -49.574751 where: bonds (distance) C4'-P energy: -10.542 bonds (distance) P-C4' energy: -9.802 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -9.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -77.666603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.666603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.666603 (E_RNA) where: Base-Base interactions energy: -41.297 where: short stacking energy: -27.713 Base-Backbone interact. energy: -0.090 local terms energy: -36.279505 where: bonds (distance) C4'-P energy: -9.035 bonds (distance) P-C4' energy: -6.757 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -1.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -84.694425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.694425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.694425 (E_RNA) where: Base-Base interactions energy: -37.106 where: short stacking energy: -25.721 Base-Backbone interact. energy: -0.145 local terms energy: -47.443985 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -11.422 flat angles C4'-P-C4' energy: -8.778 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -3.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -79.078719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.078719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.078719 (E_RNA) where: Base-Base interactions energy: -29.092 where: short stacking energy: -22.781 Base-Backbone interact. energy: -0.302 local terms energy: -49.684779 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -10.850 flat angles C4'-P-C4' energy: -10.589 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -4.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -228.454115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.454115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.454115 (E_RNA) where: Base-Base interactions energy: -151.737 where: short stacking energy: -70.780 Base-Backbone interact. energy: -0.001 local terms energy: -76.716176 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -19.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -226.993147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.993147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.993147 (E_RNA) where: Base-Base interactions energy: -145.445 where: short stacking energy: -66.012 Base-Backbone interact. energy: -0.002 local terms energy: -81.546150 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -19.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -217.701526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.701526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.701526 (E_RNA) where: Base-Base interactions energy: -135.094 where: short stacking energy: -65.435 Base-Backbone interact. energy: -0.008 local terms energy: -82.599828 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -20.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -125.189079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.189079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.189079 (E_RNA) where: Base-Base interactions energy: -61.058 where: short stacking energy: -32.346 Base-Backbone interact. energy: -0.684 local terms energy: -63.447006 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -150.441146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.441146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.441146 (E_RNA) where: Base-Base interactions energy: -93.680 where: short stacking energy: -49.432 Base-Backbone interact. energy: -0.089 local terms energy: -56.672257 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -9.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -96.185152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.185152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.185152 (E_RNA) where: Base-Base interactions energy: -34.811 where: short stacking energy: -34.665 Base-Backbone interact. energy: 0.619 local terms energy: -61.992915 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -12.950 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: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -92.539794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.539794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.539794 (E_RNA) where: Base-Base interactions energy: -43.987 where: short stacking energy: -35.102 Base-Backbone interact. energy: -0.141 local terms energy: -48.412145 where: bonds (distance) C4'-P energy: -11.048 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -9.000 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -91.896471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.896471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.896471 (E_RNA) where: Base-Base interactions energy: -34.310 where: short stacking energy: -30.946 Base-Backbone interact. energy: -0.192 local terms energy: -57.394547 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -11.012 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -5.254 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: 217 Temperature: 1.300000 Total energy: -88.200759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.200759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.200759 (E_RNA) where: Base-Base interactions energy: -36.170 where: short stacking energy: -34.525 Base-Backbone interact. energy: 0.276 local terms energy: -52.306585 where: bonds (distance) C4'-P energy: -9.756 bonds (distance) P-C4' energy: -10.228 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -7.520 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: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -68.982444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.982444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.982444 (E_RNA) where: Base-Base interactions energy: -29.833 where: short stacking energy: -18.220 Base-Backbone interact. energy: 0.105 local terms energy: -39.254229 where: bonds (distance) C4'-P energy: -11.463 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -10.924 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: 4.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -220.583849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.583849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.583849 (E_RNA) where: Base-Base interactions energy: -145.151 where: short stacking energy: -73.261 Base-Backbone interact. energy: -0.042 local terms energy: -75.391056 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -21.559 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: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -225.856599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.856599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.856599 (E_RNA) where: Base-Base interactions energy: -145.623 where: short stacking energy: -72.275 Base-Backbone interact. energy: -0.001 local terms energy: -80.232584 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -23.463 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: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -215.484844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.484844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.484844 (E_RNA) where: Base-Base interactions energy: -142.957 where: short stacking energy: -72.487 Base-Backbone interact. energy: 0.024 local terms energy: -72.552162 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -119.156584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.156584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.156584 (E_RNA) where: Base-Base interactions energy: -60.196 where: short stacking energy: -40.941 Base-Backbone interact. energy: -0.168 local terms energy: -58.792785 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -6.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -176.755901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.755901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.755901 (E_RNA) where: Base-Base interactions energy: -104.574 where: short stacking energy: -53.895 Base-Backbone interact. energy: -0.038 local terms energy: -72.143413 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -17.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -91.720576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.720576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.720576 (E_RNA) where: Base-Base interactions energy: -38.635 where: short stacking energy: -32.401 Base-Backbone interact. energy: -0.056 local terms energy: -53.029856 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -13.463 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -86.728479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.728479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.728479 (E_RNA) where: Base-Base interactions energy: -32.972 where: short stacking energy: -24.541 Base-Backbone interact. energy: -0.349 local terms energy: -53.406756 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -83.384777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.384777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.384777 (E_RNA) where: Base-Base interactions energy: -35.383 where: short stacking energy: -31.148 Base-Backbone interact. energy: 0.251 local terms energy: -48.252460 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -9.949 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: 0.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -78.445397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.445397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.445397 (E_RNA) where: Base-Base interactions energy: -26.760 where: short stacking energy: -20.392 Base-Backbone interact. energy: -0.167 local terms energy: -51.519239 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -7.693 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: 218 Temperature: 1.350000 Total energy: -80.426307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.426307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.426307 (E_RNA) where: Base-Base interactions energy: -32.539 where: short stacking energy: -32.539 Base-Backbone interact. energy: -0.063 local terms energy: -47.823983 where: bonds (distance) C4'-P energy: -10.766 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -12.141 flat angles P-C4'-P energy: -4.772 tors. eta vs tors. theta energy: -3.722 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: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -227.277297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.277297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.277297 (E_RNA) where: Base-Base interactions energy: -148.340 where: short stacking energy: -70.149 Base-Backbone interact. energy: -0.000 local terms energy: -78.937352 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -223.398532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.398532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.398532 (E_RNA) where: Base-Base interactions energy: -150.127 where: short stacking energy: -71.394 Base-Backbone interact. energy: -0.001 local terms energy: -73.271197 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -217.904868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.904868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.904868 (E_RNA) where: Base-Base interactions energy: -135.447 where: short stacking energy: -65.785 Base-Backbone interact. energy: -0.014 local terms energy: -82.444658 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -172.824841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.824841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.824841 (E_RNA) where: Base-Base interactions energy: -106.131 where: short stacking energy: -46.312 Base-Backbone interact. energy: -0.430 local terms energy: -66.263070 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -12.681 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -10.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -125.083079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.083079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.083079 (E_RNA) where: Base-Base interactions energy: -65.336 where: short stacking energy: -46.115 Base-Backbone interact. energy: -1.158 local terms energy: -58.589659 where: bonds (distance) C4'-P energy: -10.781 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -5.141 tors. eta vs tors. theta energy: -8.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -112.450616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.450616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.450616 (E_RNA) where: Base-Base interactions energy: -50.892 where: short stacking energy: -36.906 Base-Backbone interact. energy: -0.106 local terms energy: -61.452983 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -6.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -96.492701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.492701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.492701 (E_RNA) where: Base-Base interactions energy: -36.641 where: short stacking energy: -36.641 Base-Backbone interact. energy: -0.046 local terms energy: -59.805842 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -4.668 tors. eta vs tors. theta energy: -14.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -81.284599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.284599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.284599 (E_RNA) where: Base-Base interactions energy: -24.564 where: short stacking energy: -23.351 Base-Backbone interact. energy: 1.373 local terms energy: -58.093374 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -4.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -88.819295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.819295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.819295 (E_RNA) where: Base-Base interactions energy: -32.633 where: short stacking energy: -32.633 Base-Backbone interact. energy: -0.053 local terms energy: -56.132649 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -5.595 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: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -77.940867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.940867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.940867 (E_RNA) where: Base-Base interactions energy: -28.683 where: short stacking energy: -22.182 Base-Backbone interact. energy: -0.165 local terms energy: -49.092578 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -7.242 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -0.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -231.503189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.503189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.503189 (E_RNA) where: Base-Base interactions energy: -150.977 where: short stacking energy: -70.453 Base-Backbone interact. energy: -0.001 local terms energy: -80.525173 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -12.497 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -21.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -223.310547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.310547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.310547 (E_RNA) where: Base-Base interactions energy: -146.652 where: short stacking energy: -71.400 Base-Backbone interact. energy: -0.000 local terms energy: -76.657596 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -22.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -216.706596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.706596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.706596 (E_RNA) where: Base-Base interactions energy: -139.023 where: short stacking energy: -67.687 Base-Backbone interact. energy: -0.255 local terms energy: -77.428686 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -22.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -174.543188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.543188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.543188 (E_RNA) where: Base-Base interactions energy: -113.675 where: short stacking energy: -47.793 Base-Backbone interact. energy: -0.177 local terms energy: -60.691455 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -11.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -127.455190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.455190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.455190 (E_RNA) where: Base-Base interactions energy: -64.914 where: short stacking energy: -44.887 Base-Backbone interact. energy: -0.403 local terms energy: -62.137767 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -10.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -88.708770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.708770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.708770 (E_RNA) where: Base-Base interactions energy: -38.301 where: short stacking energy: -38.301 Base-Backbone interact. energy: 2.298 local terms energy: -52.705870 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: -1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -101.542378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.542378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.542378 (E_RNA) where: Base-Base interactions energy: -46.727 where: short stacking energy: -33.145 Base-Backbone interact. energy: -2.546 local terms energy: -52.269238 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -10.938 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -5.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -87.936930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.936930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.936930 (E_RNA) where: Base-Base interactions energy: -30.608 where: short stacking energy: -29.067 Base-Backbone interact. energy: -0.090 local terms energy: -57.239388 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -11.006 flat angles P-C4'-P energy: -5.742 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -79.523968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.523968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.523968 (E_RNA) where: Base-Base interactions energy: -29.170 where: short stacking energy: -24.608 Base-Backbone interact. energy: -0.130 local terms energy: -50.224044 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -10.605 flat angles P-C4'-P energy: -8.910 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: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -69.301092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.301092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.301092 (E_RNA) where: Base-Base interactions energy: -21.172 where: short stacking energy: -21.172 Base-Backbone interact. energy: -0.922 local terms energy: -47.207483 where: bonds (distance) C4'-P energy: -8.965 bonds (distance) P-C4' energy: -11.712 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -4.070 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: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -232.898013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.898013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.898013 (E_RNA) where: Base-Base interactions energy: -152.955 where: short stacking energy: -74.127 Base-Backbone interact. energy: 0.431 local terms energy: -80.374410 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -19.092 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: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -221.035119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.035119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.035119 (E_RNA) where: Base-Base interactions energy: -142.025 where: short stacking energy: -74.657 Base-Backbone interact. energy: -0.003 local terms energy: -79.007545 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -19.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -224.627828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.627828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.627828 (E_RNA) where: Base-Base interactions energy: -148.593 where: short stacking energy: -69.154 Base-Backbone interact. energy: -0.017 local terms energy: -76.018574 where: bonds (distance) C4'-P energy: -10.846 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -18.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -177.929225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.929225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.929225 (E_RNA) where: Base-Base interactions energy: -111.200 where: short stacking energy: -50.057 Base-Backbone interact. energy: -0.013 local terms energy: -66.716924 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -12.165 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -13.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -136.239329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.239329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.239329 (E_RNA) where: Base-Base interactions energy: -79.316 where: short stacking energy: -45.360 Base-Backbone interact. energy: -0.424 local terms energy: -56.498939 where: bonds (distance) C4'-P energy: -10.430 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -7.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -98.094601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.094601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.094601 (E_RNA) where: Base-Base interactions energy: -39.171 where: short stacking energy: -36.716 Base-Backbone interact. energy: -0.298 local terms energy: -58.625319 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -10.438 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -7.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -87.068251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.068251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.068251 (E_RNA) where: Base-Base interactions energy: -37.382 where: short stacking energy: -36.741 Base-Backbone interact. energy: -0.034 local terms energy: -49.652306 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -10.980 flat angles C4'-P-C4' energy: -9.625 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -6.706 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: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -84.828516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.828516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.828516 (E_RNA) where: Base-Base interactions energy: -47.305 where: short stacking energy: -32.605 Base-Backbone interact. energy: -0.028 local terms energy: -37.495965 where: bonds (distance) C4'-P energy: -9.239 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -4.124 flat angles P-C4'-P energy: -3.087 tors. eta vs tors. theta energy: -4.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -80.358104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.358104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.358104 (E_RNA) where: Base-Base interactions energy: -28.213 where: short stacking energy: -27.451 Base-Backbone interact. energy: -0.054 local terms energy: -52.091544 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -4.587 tors. eta vs tors. theta energy: -2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -78.531812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.531812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.531812 (E_RNA) where: Base-Base interactions energy: -29.156 where: short stacking energy: -27.904 Base-Backbone interact. energy: -0.033 local terms energy: -49.342593 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -10.885 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -4.841 tors. eta vs tors. theta energy: -7.294 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: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -223.211768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.211768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.211768 (E_RNA) where: Base-Base interactions energy: -139.329 where: short stacking energy: -66.804 Base-Backbone interact. energy: -0.171 local terms energy: -83.711773 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -21.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -223.144705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.144705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.144705 (E_RNA) where: Base-Base interactions energy: -140.424 where: short stacking energy: -71.256 Base-Backbone interact. energy: -0.279 local terms energy: -82.441814 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -20.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -219.823576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.823576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.823576 (E_RNA) where: Base-Base interactions energy: -136.180 where: short stacking energy: -72.819 Base-Backbone interact. energy: -0.003 local terms energy: -83.641081 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -15.134 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: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -183.935933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.935933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.935933 (E_RNA) where: Base-Base interactions energy: -113.565 where: short stacking energy: -65.455 Base-Backbone interact. energy: -0.158 local terms energy: -70.212903 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -129.620703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.620703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.620703 (E_RNA) where: Base-Base interactions energy: -74.575 where: short stacking energy: -30.214 Base-Backbone interact. energy: -0.085 local terms energy: -54.960437 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -4.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -95.557249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.557249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.557249 (E_RNA) where: Base-Base interactions energy: -40.500 where: short stacking energy: -35.278 Base-Backbone interact. energy: -0.046 local terms energy: -55.011979 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -12.670 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -8.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -92.442637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.442637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.442637 (E_RNA) where: Base-Base interactions energy: -34.795 where: short stacking energy: -28.160 Base-Backbone interact. energy: -0.126 local terms energy: -57.522404 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -6.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -79.985035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.985035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.985035 (E_RNA) where: Base-Base interactions energy: -25.516 where: short stacking energy: -25.264 Base-Backbone interact. energy: -0.088 local terms energy: -54.380605 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -7.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -84.838943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.838943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.838943 (E_RNA) where: Base-Base interactions energy: -30.130 where: short stacking energy: -15.974 Base-Backbone interact. energy: -1.122 local terms energy: -53.586788 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -1.376 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: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -78.961422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.961422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.961422 (E_RNA) where: Base-Base interactions energy: -38.244 where: short stacking energy: -23.000 Base-Backbone interact. energy: -0.039 local terms energy: -40.677733 where: bonds (distance) C4'-P energy: -5.652 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: 1.808 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: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -223.213076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.213076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.213076 (E_RNA) where: Base-Base interactions energy: -150.028 where: short stacking energy: -71.983 Base-Backbone interact. energy: -0.122 local terms energy: -73.062861 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -223.804159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.804159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.804159 (E_RNA) where: Base-Base interactions energy: -149.928 where: short stacking energy: -73.475 Base-Backbone interact. energy: -0.001 local terms energy: -73.875153 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -20.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -218.750492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.750492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.750492 (E_RNA) where: Base-Base interactions energy: -144.320 where: short stacking energy: -66.700 Base-Backbone interact. energy: -0.850 local terms energy: -73.579649 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -9.914 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -19.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -184.387386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.387386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.387386 (E_RNA) where: Base-Base interactions energy: -119.098 where: short stacking energy: -55.393 Base-Backbone interact. energy: -0.002 local terms energy: -65.286848 where: bonds (distance) C4'-P energy: -8.708 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -19.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -126.987876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.987876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.987876 (E_RNA) where: Base-Base interactions energy: -70.738 where: short stacking energy: -36.662 Base-Backbone interact. energy: -0.441 local terms energy: -55.808943 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -9.709 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -5.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -88.085937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.085937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.085937 (E_RNA) where: Base-Base interactions energy: -32.038 where: short stacking energy: -32.038 Base-Backbone interact. energy: -0.281 local terms energy: -55.766348 where: bonds (distance) C4'-P energy: -10.190 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -6.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -87.404889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.404889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.404889 (E_RNA) where: Base-Base interactions energy: -38.326 where: short stacking energy: -28.642 Base-Backbone interact. energy: -0.285 local terms energy: -48.793978 where: bonds (distance) C4'-P energy: -7.230 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -1.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -81.837976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.837976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.837976 (E_RNA) where: Base-Base interactions energy: -32.326 where: short stacking energy: -28.243 Base-Backbone interact. energy: -0.070 local terms energy: -49.442259 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -7.157 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -82.529525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.529525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.529525 (E_RNA) where: Base-Base interactions energy: -36.176 where: short stacking energy: -14.734 Base-Backbone interact. energy: 0.310 local terms energy: -46.663848 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -6.654 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -70.683281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.683281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.683281 (E_RNA) where: Base-Base interactions energy: -23.874 where: short stacking energy: -23.874 Base-Backbone interact. energy: -0.088 local terms energy: -46.721540 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -4.129 tors. eta vs tors. theta energy: -2.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -226.780327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.780327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.780327 (E_RNA) where: Base-Base interactions energy: -149.396 where: short stacking energy: -72.614 Base-Backbone interact. energy: -0.026 local terms energy: -77.357733 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -18.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -228.274558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.274558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.274558 (E_RNA) where: Base-Base interactions energy: -147.319 where: short stacking energy: -74.165 Base-Backbone interact. energy: -0.000 local terms energy: -80.954844 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -20.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -183.896658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.896658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.896658 (E_RNA) where: Base-Base interactions energy: -116.683 where: short stacking energy: -52.494 Base-Backbone interact. energy: -0.185 local terms energy: -67.028619 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -15.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -213.297054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.297054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.297054 (E_RNA) where: Base-Base interactions energy: -140.069 where: short stacking energy: -66.491 Base-Backbone interact. energy: -0.000 local terms energy: -73.227657 where: bonds (distance) C4'-P energy: -10.194 bonds (distance) P-C4' energy: -10.712 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -160.738745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.738745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.738745 (E_RNA) where: Base-Base interactions energy: -102.983 where: short stacking energy: -40.583 Base-Backbone interact. energy: -0.767 local terms energy: -56.989231 where: bonds (distance) C4'-P energy: -10.389 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -6.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -93.358549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.358549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.358549 (E_RNA) where: Base-Base interactions energy: -38.291 where: short stacking energy: -27.238 Base-Backbone interact. energy: -0.189 local terms energy: -54.877991 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -11.791 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -0.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -92.199103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.199103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.199103 (E_RNA) where: Base-Base interactions energy: -41.014 where: short stacking energy: -24.988 Base-Backbone interact. energy: -0.421 local terms energy: -50.763355 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -9.689 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -5.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -88.896093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.896093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.896093 (E_RNA) where: Base-Base interactions energy: -47.905 where: short stacking energy: -19.950 Base-Backbone interact. energy: -0.089 local terms energy: -40.902504 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -6.150 flat angles P-C4'-P energy: -2.695 tors. eta vs tors. theta energy: -2.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -83.728711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.728711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.728711 (E_RNA) where: Base-Base interactions energy: -35.365 where: short stacking energy: -23.540 Base-Backbone interact. energy: -0.190 local terms energy: -48.173181 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -5.469 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -5.864 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: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -91.409124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.409124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.409124 (E_RNA) where: Base-Base interactions energy: -34.569 where: short stacking energy: -33.460 Base-Backbone interact. energy: -0.656 local terms energy: -56.184284 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -5.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -223.319113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.319113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.319113 (E_RNA) where: Base-Base interactions energy: -140.533 where: short stacking energy: -67.529 Base-Backbone interact. energy: -0.014 local terms energy: -82.771960 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -21.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -229.204333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.204333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.204333 (E_RNA) where: Base-Base interactions energy: -150.465 where: short stacking energy: -72.533 Base-Backbone interact. energy: -0.003 local terms energy: -78.736755 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -182.186582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.186582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.186582 (E_RNA) where: Base-Base interactions energy: -108.921 where: short stacking energy: -49.142 Base-Backbone interact. energy: -0.304 local terms energy: -72.961566 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -12.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -221.230867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.230867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.230867 (E_RNA) where: Base-Base interactions energy: -144.242 where: short stacking energy: -75.071 Base-Backbone interact. energy: -0.242 local terms energy: -76.746233 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -19.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -137.407941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.407941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.407941 (E_RNA) where: Base-Base interactions energy: -81.645 where: short stacking energy: -37.103 Base-Backbone interact. energy: -0.957 local terms energy: -54.806053 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -6.798 tors. eta vs tors. theta energy: -5.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -88.625747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.625747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.625747 (E_RNA) where: Base-Base interactions energy: -35.009 where: short stacking energy: -32.667 Base-Backbone interact. energy: -0.113 local terms energy: -53.503373 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -9.010 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -2.236 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: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -89.334435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.334435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.334435 (E_RNA) where: Base-Base interactions energy: -38.381 where: short stacking energy: -26.444 Base-Backbone interact. energy: -0.287 local terms energy: -50.666838 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -0.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -90.580600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.580600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.580600 (E_RNA) where: Base-Base interactions energy: -51.413 where: short stacking energy: -34.988 Base-Backbone interact. energy: -0.375 local terms energy: -38.792568 where: bonds (distance) C4'-P energy: -0.843 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -7.511 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -3.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -129.610641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.610641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.610641 (E_RNA) where: Base-Base interactions energy: -75.138 where: short stacking energy: -41.697 Base-Backbone interact. energy: -0.191 local terms energy: -54.281406 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -10.727 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -10.863 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: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -84.383869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.383869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.383869 (E_RNA) where: Base-Base interactions energy: -28.678 where: short stacking energy: -24.895 Base-Backbone interact. energy: -0.121 local terms energy: -55.584572 where: bonds (distance) C4'-P energy: -8.952 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -218.450138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.450138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.450138 (E_RNA) where: Base-Base interactions energy: -145.041 where: short stacking energy: -69.257 Base-Backbone interact. energy: -1.054 local terms energy: -72.355154 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -19.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -221.265972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.265972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.265972 (E_RNA) where: Base-Base interactions energy: -145.891 where: short stacking energy: -70.609 Base-Backbone interact. energy: -0.015 local terms energy: -75.359290 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -215.500999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.500999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.500999 (E_RNA) where: Base-Base interactions energy: -140.856 where: short stacking energy: -61.220 Base-Backbone interact. energy: -0.219 local terms energy: -74.426021 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -19.029 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: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -178.915800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.915800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.915800 (E_RNA) where: Base-Base interactions energy: -111.618 where: short stacking energy: -48.453 Base-Backbone interact. energy: -0.027 local terms energy: -67.271392 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -13.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -133.494860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.494860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.494860 (E_RNA) where: Base-Base interactions energy: -72.032 where: short stacking energy: -42.067 Base-Backbone interact. energy: -0.050 local terms energy: -61.413496 where: bonds (distance) C4'-P energy: -10.550 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -7.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -98.763930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.763930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.763930 (E_RNA) where: Base-Base interactions energy: -37.386 where: short stacking energy: -31.460 Base-Backbone interact. energy: 0.073 local terms energy: -61.450703 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -7.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -105.132691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.132691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.132691 (E_RNA) where: Base-Base interactions energy: -48.947 where: short stacking energy: -31.012 Base-Backbone interact. energy: 0.169 local terms energy: -56.354114 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -11.270 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -6.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -90.901386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.901386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.901386 (E_RNA) where: Base-Base interactions energy: -38.423 where: short stacking energy: -25.923 Base-Backbone interact. energy: -0.252 local terms energy: -52.225821 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -13.185 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -72.157100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.157100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.157100 (E_RNA) where: Base-Base interactions energy: -26.992 where: short stacking energy: -17.090 Base-Backbone interact. energy: -0.174 local terms energy: -44.991461 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -12.239 flat angles C4'-P-C4' energy: -7.328 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -73.910004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.910004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.910004 (E_RNA) where: Base-Base interactions energy: -27.357 where: short stacking energy: -27.252 Base-Backbone interact. energy: -0.133 local terms energy: -46.420453 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -11.683 flat angles C4'-P-C4' energy: -11.009 flat angles P-C4'-P energy: -3.790 tors. eta vs tors. theta energy: -3.442 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: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -221.816968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.816968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.816968 (E_RNA) where: Base-Base interactions energy: -142.720 where: short stacking energy: -67.490 Base-Backbone interact. energy: -0.025 local terms energy: -79.071989 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -222.254030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.254030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.254030 (E_RNA) where: Base-Base interactions energy: -150.761 where: short stacking energy: -70.207 Base-Backbone interact. energy: -0.008 local terms energy: -71.485155 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -17.951 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: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -227.251215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.251215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.251215 (E_RNA) where: Base-Base interactions energy: -147.918 where: short stacking energy: -77.977 Base-Backbone interact. energy: -0.004 local terms energy: -79.329145 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -174.998981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.998981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.998981 (E_RNA) where: Base-Base interactions energy: -112.376 where: short stacking energy: -54.306 Base-Backbone interact. energy: 0.079 local terms energy: -62.701978 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -12.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -104.945964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.945964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.945964 (E_RNA) where: Base-Base interactions energy: -48.833 where: short stacking energy: -35.590 Base-Backbone interact. energy: -0.017 local terms energy: -56.095351 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -10.016 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -5.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -97.304490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.304490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.304490 (E_RNA) where: Base-Base interactions energy: -33.874 where: short stacking energy: -33.718 Base-Backbone interact. energy: -0.016 local terms energy: -63.414362 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -12.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -87.323117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.323117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.323117 (E_RNA) where: Base-Base interactions energy: -26.303 where: short stacking energy: -26.303 Base-Backbone interact. energy: -0.187 local terms energy: -60.833134 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -9.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -82.879817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.879817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.879817 (E_RNA) where: Base-Base interactions energy: -31.833 where: short stacking energy: -27.304 Base-Backbone interact. energy: -0.081 local terms energy: -50.966305 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -11.142 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -81.325315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.325315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.325315 (E_RNA) where: Base-Base interactions energy: -29.784 where: short stacking energy: -29.784 Base-Backbone interact. energy: -0.085 local terms energy: -51.456086 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -11.641 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -5.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -86.737586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.737586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.737586 (E_RNA) where: Base-Base interactions energy: -39.688 where: short stacking energy: -35.151 Base-Backbone interact. energy: -0.271 local terms energy: -46.778882 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -9.843 flat angles P-C4'-P energy: -1.084 tors. eta vs tors. theta energy: -5.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -220.372250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.372250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.372250 (E_RNA) where: Base-Base interactions energy: -142.385 where: short stacking energy: -70.478 Base-Backbone interact. energy: -0.212 local terms energy: -77.775180 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -20.039 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: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -223.261367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.261367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.261367 (E_RNA) where: Base-Base interactions energy: -146.102 where: short stacking energy: -76.986 Base-Backbone interact. energy: -0.907 local terms energy: -76.251916 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -19.035 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: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -219.435929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.435929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.435929 (E_RNA) where: Base-Base interactions energy: -139.605 where: short stacking energy: -61.831 Base-Backbone interact. energy: -0.084 local terms energy: -79.747124 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -16.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -160.470907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.470907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.470907 (E_RNA) where: Base-Base interactions energy: -106.263 where: short stacking energy: -52.208 Base-Backbone interact. energy: -0.117 local terms energy: -54.090403 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -11.812 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: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -106.290564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.290564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.290564 (E_RNA) where: Base-Base interactions energy: -48.588 where: short stacking energy: -31.485 Base-Backbone interact. energy: -0.316 local terms energy: -57.386775 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -3.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -105.905918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.905918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.905918 (E_RNA) where: Base-Base interactions energy: -48.673 where: short stacking energy: -31.942 Base-Backbone interact. energy: -0.178 local terms energy: -57.055311 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -7.392 tors. eta vs tors. theta energy: -5.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -90.120357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.120357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.120357 (E_RNA) where: Base-Base interactions energy: -36.721 where: short stacking energy: -29.889 Base-Backbone interact. energy: -0.150 local terms energy: -53.249182 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -1.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -92.804421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.804421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.804421 (E_RNA) where: Base-Base interactions energy: -38.606 where: short stacking energy: -24.381 Base-Backbone interact. energy: -0.199 local terms energy: -53.999490 where: bonds (distance) C4'-P energy: -10.902 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -2.279 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: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -90.751601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.751601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.751601 (E_RNA) where: Base-Base interactions energy: -45.249 where: short stacking energy: -32.639 Base-Backbone interact. energy: 0.463 local terms energy: -45.965810 where: bonds (distance) C4'-P energy: -7.492 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -73.956296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.956296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.956296 (E_RNA) where: Base-Base interactions energy: -30.124 where: short stacking energy: -20.644 Base-Backbone interact. energy: -0.249 local terms energy: -43.582365 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -9.400 flat angles P-C4'-P energy: -3.733 tors. eta vs tors. theta energy: -1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -223.573414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.573414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.573414 (E_RNA) where: Base-Base interactions energy: -147.073 where: short stacking energy: -76.020 Base-Backbone interact. energy: -0.011 local terms energy: -76.489356 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -12.209 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -20.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -217.384109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.384109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.384109 (E_RNA) where: Base-Base interactions energy: -142.121 where: short stacking energy: -59.591 Base-Backbone interact. energy: -0.021 local terms energy: -75.242635 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -223.859816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.859816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.859816 (E_RNA) where: Base-Base interactions energy: -142.310 where: short stacking energy: -65.212 Base-Backbone interact. energy: -0.052 local terms energy: -81.497599 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -19.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -102.871495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.871495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.871495 (E_RNA) where: Base-Base interactions energy: -37.565 where: short stacking energy: -33.236 Base-Backbone interact. energy: -0.265 local terms energy: -65.041703 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -165.167281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.167281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.167281 (E_RNA) where: Base-Base interactions energy: -105.398 where: short stacking energy: -47.542 Base-Backbone interact. energy: -0.328 local terms energy: -59.441153 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -8.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -91.611938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.611938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.611938 (E_RNA) where: Base-Base interactions energy: -30.496 where: short stacking energy: -30.496 Base-Backbone interact. energy: -0.106 local terms energy: -61.009950 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -5.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -95.134808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.134808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.134808 (E_RNA) where: Base-Base interactions energy: -39.974 where: short stacking energy: -33.539 Base-Backbone interact. energy: -0.127 local terms energy: -55.034142 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -7.605 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -9.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -93.443496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.443496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.443496 (E_RNA) where: Base-Base interactions energy: -36.000 where: short stacking energy: -35.149 Base-Backbone interact. energy: -0.037 local terms energy: -57.407180 where: bonds (distance) C4'-P energy: -10.758 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -9.013 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: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -82.093068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.093068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.093068 (E_RNA) where: Base-Base interactions energy: -37.861 where: short stacking energy: -24.377 Base-Backbone interact. energy: 0.323 local terms energy: -44.555035 where: bonds (distance) C4'-P energy: -8.675 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -9.582 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -5.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -71.540791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.540791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.540791 (E_RNA) where: Base-Base interactions energy: -24.563 where: short stacking energy: -22.221 Base-Backbone interact. energy: -0.955 local terms energy: -46.022701 where: bonds (distance) C4'-P energy: -8.245 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -0.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -225.064246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.064246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.064246 (E_RNA) where: Base-Base interactions energy: -151.469 where: short stacking energy: -73.668 Base-Backbone interact. energy: -0.004 local terms energy: -73.591456 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -10.888 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -230.367329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.367329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.367329 (E_RNA) where: Base-Base interactions energy: -150.782 where: short stacking energy: -72.605 Base-Backbone interact. energy: -0.042 local terms energy: -79.543080 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -12.893 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: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -221.188954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.188954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.188954 (E_RNA) where: Base-Base interactions energy: -143.474 where: short stacking energy: -69.264 Base-Backbone interact. energy: -0.003 local terms energy: -77.711940 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -9.305 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: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -112.201580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.201580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.201580 (E_RNA) where: Base-Base interactions energy: -67.043 where: short stacking energy: -19.165 Base-Backbone interact. energy: -0.331 local terms energy: -44.827113 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -7.827 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -3.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -162.634261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.634261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.634261 (E_RNA) where: Base-Base interactions energy: -103.910 where: short stacking energy: -49.944 Base-Backbone interact. energy: -0.203 local terms energy: -58.520955 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -9.897 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -12.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -101.978164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.978164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.978164 (E_RNA) where: Base-Base interactions energy: -43.248 where: short stacking energy: -42.694 Base-Backbone interact. energy: 0.066 local terms energy: -58.796714 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -5.611 tors. eta vs tors. theta energy: -8.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -91.843503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.843503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.843503 (E_RNA) where: Base-Base interactions energy: -35.480 where: short stacking energy: -31.231 Base-Backbone interact. energy: -0.661 local terms energy: -55.702411 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -11.936 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -3.553 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: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -88.505286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.505286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.505286 (E_RNA) where: Base-Base interactions energy: -30.654 where: short stacking energy: -30.654 Base-Backbone interact. energy: -0.607 local terms energy: -57.243563 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -6.569 tors. eta vs tors. theta energy: -8.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -80.868113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.868113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.868113 (E_RNA) where: Base-Base interactions energy: -30.508 where: short stacking energy: -21.728 Base-Backbone interact. energy: -0.045 local terms energy: -50.314497 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -12.319 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: 2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -76.104360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.104360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.104360 (E_RNA) where: Base-Base interactions energy: -30.164 where: short stacking energy: -29.933 Base-Backbone interact. energy: -0.466 local terms energy: -45.474581 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -5.587 flat angles P-C4'-P energy: -6.705 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -223.460766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.460766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.460766 (E_RNA) where: Base-Base interactions energy: -144.346 where: short stacking energy: -71.496 Base-Backbone interact. energy: -0.004 local terms energy: -79.110178 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -22.001 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: 231 Temperature: 0.950000 Total energy: -226.259695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.259695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.259695 (E_RNA) where: Base-Base interactions energy: -153.363 where: short stacking energy: -78.715 Base-Backbone interact. energy: -0.000 local terms energy: -72.896875 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -20.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -215.672712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.672712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.672712 (E_RNA) where: Base-Base interactions energy: -139.119 where: short stacking energy: -65.756 Base-Backbone interact. energy: -0.093 local terms energy: -76.460406 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -169.272390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.272390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.272390 (E_RNA) where: Base-Base interactions energy: -97.679 where: short stacking energy: -50.038 Base-Backbone interact. energy: -0.329 local terms energy: -71.264685 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -13.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -127.036926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.036926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.036926 (E_RNA) where: Base-Base interactions energy: -70.055 where: short stacking energy: -46.003 Base-Backbone interact. energy: -0.459 local terms energy: -56.523549 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -11.030 flat angles P-C4'-P energy: -3.685 tors. eta vs tors. theta energy: -13.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -89.992004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.992004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.992004 (E_RNA) where: Base-Base interactions energy: -46.745 where: short stacking energy: -30.277 Base-Backbone interact. energy: 0.037 local terms energy: -43.284262 where: bonds (distance) C4'-P energy: -11.067 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -11.314 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: 2.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -85.029578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.029578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.029578 (E_RNA) where: Base-Base interactions energy: -40.525 where: short stacking energy: -36.585 Base-Backbone interact. energy: -0.094 local terms energy: -44.410780 where: bonds (distance) C4'-P energy: -10.549 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -10.911 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: -2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -82.276871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.276871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.276871 (E_RNA) where: Base-Base interactions energy: -30.577 where: short stacking energy: -28.060 Base-Backbone interact. energy: -0.033 local terms energy: -51.666708 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -7.394 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -1.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -84.117191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.117191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.117191 (E_RNA) where: Base-Base interactions energy: -37.341 where: short stacking energy: -35.604 Base-Backbone interact. energy: 1.335 local terms energy: -48.111169 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -6.716 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: 1.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -83.024583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.024583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.024583 (E_RNA) where: Base-Base interactions energy: -29.495 where: short stacking energy: -21.547 Base-Backbone interact. energy: -0.287 local terms energy: -53.242189 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -6.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -226.718992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.718992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.718992 (E_RNA) where: Base-Base interactions energy: -145.767 where: short stacking energy: -64.959 Base-Backbone interact. energy: -0.003 local terms energy: -80.948321 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -225.859448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.859448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.859448 (E_RNA) where: Base-Base interactions energy: -148.170 where: short stacking energy: -69.520 Base-Backbone interact. energy: -0.000 local terms energy: -77.689476 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -7.729 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: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -213.184444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.184444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.184444 (E_RNA) where: Base-Base interactions energy: -141.232 where: short stacking energy: -62.149 Base-Backbone interact. energy: -0.171 local terms energy: -71.781504 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -12.972 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -150.551811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.551811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.551811 (E_RNA) where: Base-Base interactions energy: -96.750 where: short stacking energy: -37.935 Base-Backbone interact. energy: -0.802 local terms energy: -53.000142 where: bonds (distance) C4'-P energy: -5.599 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -11.183 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: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -103.526574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.526574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.526574 (E_RNA) where: Base-Base interactions energy: -39.922 where: short stacking energy: -39.922 Base-Backbone interact. energy: -0.110 local terms energy: -63.494914 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -9.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -93.441753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.441753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.441753 (E_RNA) where: Base-Base interactions energy: -49.403 where: short stacking energy: -27.990 Base-Backbone interact. energy: -0.213 local terms energy: -43.825935 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -10.096 flat angles C4'-P-C4' energy: -10.242 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: 0.625 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: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -85.458187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.458187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.458187 (E_RNA) where: Base-Base interactions energy: -35.771 where: short stacking energy: -35.771 Base-Backbone interact. energy: -0.056 local terms energy: -49.630965 where: bonds (distance) C4'-P energy: -10.457 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -3.071 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: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -83.593496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.593496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.593496 (E_RNA) where: Base-Base interactions energy: -29.008 where: short stacking energy: -28.705 Base-Backbone interact. energy: -0.014 local terms energy: -54.571736 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -11.240 flat angles P-C4'-P energy: -8.144 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: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -91.645663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.645663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.645663 (E_RNA) where: Base-Base interactions energy: -38.998 where: short stacking energy: -38.998 Base-Backbone interact. energy: -0.003 local terms energy: -52.644994 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -11.029 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -7.906 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: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -67.829642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.829642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.829642 (E_RNA) where: Base-Base interactions energy: -25.522 where: short stacking energy: -19.417 Base-Backbone interact. energy: 0.814 local terms energy: -43.121669 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -7.145 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: 0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -227.927401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.927401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.927401 (E_RNA) where: Base-Base interactions energy: -151.429 where: short stacking energy: -75.419 Base-Backbone interact. energy: -0.007 local terms energy: -76.491344 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -19.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -225.053065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.053065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.053065 (E_RNA) where: Base-Base interactions energy: -152.219 where: short stacking energy: -68.540 Base-Backbone interact. energy: -0.016 local terms energy: -72.817931 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -12.479 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: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -204.280159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.280159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.280159 (E_RNA) where: Base-Base interactions energy: -135.489 where: short stacking energy: -57.455 Base-Backbone interact. energy: -0.391 local terms energy: -68.400549 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -11.050 flat angles C4'-P-C4' energy: -12.214 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -17.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -168.128067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.128067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.128067 (E_RNA) where: Base-Base interactions energy: -104.990 where: short stacking energy: -47.653 Base-Backbone interact. energy: -0.321 local terms energy: -62.817165 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -10.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -93.275034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.275034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.275034 (E_RNA) where: Base-Base interactions energy: -35.114 where: short stacking energy: -35.114 Base-Backbone interact. energy: -0.065 local terms energy: -58.095393 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -13.784 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -6.419 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: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -88.448825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.448825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.448825 (E_RNA) where: Base-Base interactions energy: -30.976 where: short stacking energy: -29.386 Base-Backbone interact. energy: -0.157 local terms energy: -57.315594 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -4.701 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: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -93.754663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.754663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.754663 (E_RNA) where: Base-Base interactions energy: -45.941 where: short stacking energy: -35.566 Base-Backbone interact. energy: 0.077 local terms energy: -47.890719 where: bonds (distance) C4'-P energy: -10.684 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -10.665 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -4.430 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: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -81.786531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.786531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.786531 (E_RNA) where: Base-Base interactions energy: -29.131 where: short stacking energy: -29.131 Base-Backbone interact. energy: -0.179 local terms energy: -52.476359 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -9.814 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -1.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -89.857996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.857996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.857996 (E_RNA) where: Base-Base interactions energy: -48.717 where: short stacking energy: -28.664 Base-Backbone interact. energy: 1.671 local terms energy: -42.812875 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -7.477 flat angles P-C4'-P energy: -0.900 tors. eta vs tors. theta energy: -7.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -86.929488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.929488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.929488 (E_RNA) where: Base-Base interactions energy: -32.355 where: short stacking energy: -26.595 Base-Backbone interact. energy: -0.288 local terms energy: -54.286759 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -9.584 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -3.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -231.701519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.701519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.701519 (E_RNA) where: Base-Base interactions energy: -148.825 where: short stacking energy: -72.519 Base-Backbone interact. energy: -0.017 local terms energy: -82.859638 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -12.016 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: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -230.307933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.307933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.307933 (E_RNA) where: Base-Base interactions energy: -150.481 where: short stacking energy: -77.584 Base-Backbone interact. energy: -0.003 local terms energy: -79.824179 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -22.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -209.687521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.687521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.687521 (E_RNA) where: Base-Base interactions energy: -137.986 where: short stacking energy: -66.995 Base-Backbone interact. energy: 0.146 local terms energy: -71.847205 where: bonds (distance) C4'-P energy: -10.605 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -167.442337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.442337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.442337 (E_RNA) where: Base-Base interactions energy: -99.764 where: short stacking energy: -53.611 Base-Backbone interact. energy: -0.807 local terms energy: -66.871363 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -14.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -93.150356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.150356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.150356 (E_RNA) where: Base-Base interactions energy: -36.664 where: short stacking energy: -36.664 Base-Backbone interact. energy: -0.003 local terms energy: -56.483268 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -8.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -84.614827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.614827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.614827 (E_RNA) where: Base-Base interactions energy: -37.307 where: short stacking energy: -33.438 Base-Backbone interact. energy: -0.098 local terms energy: -47.210256 where: bonds (distance) C4'-P energy: -6.879 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -8.984 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -5.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -84.611348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.611348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.611348 (E_RNA) where: Base-Base interactions energy: -32.424 where: short stacking energy: -20.162 Base-Backbone interact. energy: -0.089 local terms energy: -52.098075 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -10.313 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -2.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -72.284343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.284343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.284343 (E_RNA) where: Base-Base interactions energy: -21.827 where: short stacking energy: -17.939 Base-Backbone interact. energy: -0.022 local terms energy: -50.434825 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -10.354 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: 1.390 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: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -70.312672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.312672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.312672 (E_RNA) where: Base-Base interactions energy: -19.787 where: short stacking energy: -17.490 Base-Backbone interact. energy: -0.246 local terms energy: -50.279200 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -9.384 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: 2.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -68.731050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.731050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.731050 (E_RNA) where: Base-Base interactions energy: -16.130 where: short stacking energy: -15.703 Base-Backbone interact. energy: -0.013 local terms energy: -52.587596 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: 1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -227.060016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.060016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.060016 (E_RNA) where: Base-Base interactions energy: -147.488 where: short stacking energy: -68.596 Base-Backbone interact. energy: -0.268 local terms energy: -79.303733 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -19.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -229.733968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.733968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.733968 (E_RNA) where: Base-Base interactions energy: -149.554 where: short stacking energy: -74.295 Base-Backbone interact. energy: -0.865 local terms energy: -79.315135 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -214.643911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.643911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.643911 (E_RNA) where: Base-Base interactions energy: -146.253 where: short stacking energy: -70.510 Base-Backbone interact. energy: -0.001 local terms energy: -68.389612 where: bonds (distance) C4'-P energy: -11.069 bonds (distance) P-C4' energy: -11.193 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -19.616 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: 235 Temperature: 1.050000 Total energy: -177.148799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.148799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.148799 (E_RNA) where: Base-Base interactions energy: -112.623 where: short stacking energy: -52.898 Base-Backbone interact. energy: -0.584 local terms energy: -63.941501 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -11.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -103.087292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.087292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.087292 (E_RNA) where: Base-Base interactions energy: -50.390 where: short stacking energy: -40.473 Base-Backbone interact. energy: -0.091 local terms energy: -52.605679 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -5.340 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -101.152264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.152264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.152264 (E_RNA) where: Base-Base interactions energy: -42.712 where: short stacking energy: -29.121 Base-Backbone interact. energy: -0.124 local terms energy: -58.315823 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -4.578 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: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -88.814962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.814962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.814962 (E_RNA) where: Base-Base interactions energy: -38.468 where: short stacking energy: -36.192 Base-Backbone interact. energy: -0.257 local terms energy: -50.089701 where: bonds (distance) C4'-P energy: -9.564 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -4.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -90.043404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.043404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.043404 (E_RNA) where: Base-Base interactions energy: -34.435 where: short stacking energy: -34.435 Base-Backbone interact. energy: 0.616 local terms energy: -56.224171 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -8.392 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -6.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -82.685131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.685131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.685131 (E_RNA) where: Base-Base interactions energy: -33.926 where: short stacking energy: -30.400 Base-Backbone interact. energy: -0.015 local terms energy: -48.744212 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -11.179 flat angles C4'-P-C4' energy: -10.141 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -6.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -69.350184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.350184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.350184 (E_RNA) where: Base-Base interactions energy: -27.713 where: short stacking energy: -16.428 Base-Backbone interact. energy: 1.021 local terms energy: -42.658222 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -11.082 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: 3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -224.489372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.489372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.489372 (E_RNA) where: Base-Base interactions energy: -141.283 where: short stacking energy: -69.602 Base-Backbone interact. energy: -0.015 local terms energy: -83.191282 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -11.048 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: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -225.806372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.806372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.806372 (E_RNA) where: Base-Base interactions energy: -144.065 where: short stacking energy: -66.108 Base-Backbone interact. energy: -0.002 local terms energy: -81.739037 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -21.589 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: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -182.137150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.137150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.137150 (E_RNA) where: Base-Base interactions energy: -111.649 where: short stacking energy: -56.311 Base-Backbone interact. energy: -0.214 local terms energy: -70.274525 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -15.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -213.680198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.680198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.680198 (E_RNA) where: Base-Base interactions energy: -138.854 where: short stacking energy: -70.755 Base-Backbone interact. energy: -0.001 local terms energy: -74.824955 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -11.632 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -100.550574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.550574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.550574 (E_RNA) where: Base-Base interactions energy: -40.577 where: short stacking energy: -40.577 Base-Backbone interact. energy: -0.122 local terms energy: -59.852182 where: bonds (distance) C4'-P energy: -10.175 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -10.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -100.711038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.711038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.711038 (E_RNA) where: Base-Base interactions energy: -49.046 where: short stacking energy: -31.582 Base-Backbone interact. energy: 0.008 local terms energy: -51.672515 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -1.662 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: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -102.936312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.936312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.936312 (E_RNA) where: Base-Base interactions energy: -57.869 where: short stacking energy: -31.543 Base-Backbone interact. energy: -0.880 local terms energy: -44.187538 where: bonds (distance) C4'-P energy: -10.841 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: 1.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -83.454156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.454156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.454156 (E_RNA) where: Base-Base interactions energy: -27.902 where: short stacking energy: -25.582 Base-Backbone interact. energy: -0.630 local terms energy: -54.922269 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -2.434 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: 236 Temperature: 1.300000 Total energy: -79.161698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.161698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.161698 (E_RNA) where: Base-Base interactions energy: -29.913 where: short stacking energy: -29.843 Base-Backbone interact. energy: -0.199 local terms energy: -49.049842 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -12.807 flat angles P-C4'-P energy: -4.499 tors. eta vs tors. theta energy: -2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -85.167340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.167340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.167340 (E_RNA) where: Base-Base interactions energy: -44.301 where: short stacking energy: -39.121 Base-Backbone interact. energy: -0.114 local terms energy: -40.752520 where: bonds (distance) C4'-P energy: -11.538 bonds (distance) P-C4' energy: -7.295 flat angles C4'-P-C4' energy: -8.775 flat angles P-C4'-P energy: -3.278 tors. eta vs tors. theta energy: -9.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -227.608937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.608937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.608937 (E_RNA) where: Base-Base interactions energy: -147.969 where: short stacking energy: -77.969 Base-Backbone interact. energy: -0.000 local terms energy: -79.639960 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -8.561 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: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -227.119835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.119835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.119835 (E_RNA) where: Base-Base interactions energy: -153.096 where: short stacking energy: -74.849 Base-Backbone interact. energy: -0.004 local terms energy: -74.019474 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -8.953 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: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -192.297705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.297705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.297705 (E_RNA) where: Base-Base interactions energy: -116.518 where: short stacking energy: -59.177 Base-Backbone interact. energy: -0.069 local terms energy: -75.710890 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -16.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -211.950016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.950016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.950016 (E_RNA) where: Base-Base interactions energy: -139.816 where: short stacking energy: -66.521 Base-Backbone interact. energy: -0.002 local terms energy: -72.132274 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -11.534 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -19.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -99.842948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.842948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.842948 (E_RNA) where: Base-Base interactions energy: -40.201 where: short stacking energy: -33.602 Base-Backbone interact. energy: -0.268 local terms energy: -59.373436 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -11.249 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -4.693 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: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -87.094011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.094011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.094011 (E_RNA) where: Base-Base interactions energy: -40.112 where: short stacking energy: -27.352 Base-Backbone interact. energy: 1.275 local terms energy: -48.256502 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -9.724 flat angles P-C4'-P energy: -6.836 tors. eta vs tors. theta energy: -0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -85.047363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.047363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.047363 (E_RNA) where: Base-Base interactions energy: -36.933 where: short stacking energy: -18.548 Base-Backbone interact. energy: 1.105 local terms energy: -49.218863 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -7.832 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: 0.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -87.842944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.842944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.842944 (E_RNA) where: Base-Base interactions energy: -43.869 where: short stacking energy: -26.387 Base-Backbone interact. energy: -0.526 local terms energy: -43.448277 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -5.138 tors. eta vs tors. theta energy: 2.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -75.380001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.380001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.380001 (E_RNA) where: Base-Base interactions energy: -33.020 where: short stacking energy: -33.020 Base-Backbone interact. energy: -0.093 local terms energy: -42.267489 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: 0.512 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -10.214 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: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -79.264656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.264656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.264656 (E_RNA) where: Base-Base interactions energy: -44.834 where: short stacking energy: -7.454 Base-Backbone interact. energy: -0.340 local terms energy: -34.090673 where: bonds (distance) C4'-P energy: -7.861 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -9.120 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: 8.474 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: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -229.090689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.090689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.090689 (E_RNA) where: Base-Base interactions energy: -153.127 where: short stacking energy: -76.564 Base-Backbone interact. energy: -0.006 local terms energy: -75.957697 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -5.307 tors. eta vs tors. theta energy: -22.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -222.371771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.371771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.371771 (E_RNA) where: Base-Base interactions energy: -144.135 where: short stacking energy: -69.276 Base-Backbone interact. energy: -0.002 local terms energy: -78.234368 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -20.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -219.578820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.578820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.578820 (E_RNA) where: Base-Base interactions energy: -138.608 where: short stacking energy: -75.425 Base-Backbone interact. energy: -2.347 local terms energy: -78.624381 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -8.641 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: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -173.781205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.781205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.781205 (E_RNA) where: Base-Base interactions energy: -111.352 where: short stacking energy: -53.384 Base-Backbone interact. energy: -0.052 local terms energy: -62.376842 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -10.430 flat angles P-C4'-P energy: -5.031 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -107.994310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.994310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.994310 (E_RNA) where: Base-Base interactions energy: -50.485 where: short stacking energy: -28.046 Base-Backbone interact. energy: -1.171 local terms energy: -56.338013 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -12.297 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -88.005619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.005619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.005619 (E_RNA) where: Base-Base interactions energy: -31.679 where: short stacking energy: -31.535 Base-Backbone interact. energy: -0.118 local terms energy: -56.207898 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -4.719 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: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -98.453315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.453315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.453315 (E_RNA) where: Base-Base interactions energy: -41.571 where: short stacking energy: -40.550 Base-Backbone interact. energy: -0.195 local terms energy: -56.686643 where: bonds (distance) C4'-P energy: -9.946 bonds (distance) P-C4' energy: -11.380 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -10.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -82.858519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.858519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.858519 (E_RNA) where: Base-Base interactions energy: -33.182 where: short stacking energy: -24.277 Base-Backbone interact. energy: -0.250 local terms energy: -49.426720 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -10.020 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -2.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -89.108434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.108434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.108434 (E_RNA) where: Base-Base interactions energy: -37.481 where: short stacking energy: -33.955 Base-Backbone interact. energy: -0.258 local terms energy: -51.369046 where: bonds (distance) C4'-P energy: -6.586 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -10.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -78.400992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.400992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.400992 (E_RNA) where: Base-Base interactions energy: -29.695 where: short stacking energy: -20.573 Base-Backbone interact. energy: -0.149 local terms energy: -48.556610 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -2.350 tors. eta vs tors. theta energy: -3.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -228.633231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.633231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.633231 (E_RNA) where: Base-Base interactions energy: -145.791 where: short stacking energy: -69.424 Base-Backbone interact. energy: -0.002 local terms energy: -82.840381 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -19.971 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: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -227.058798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.058798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.058798 (E_RNA) where: Base-Base interactions energy: -148.925 where: short stacking energy: -68.279 Base-Backbone interact. energy: -0.008 local terms energy: -78.126332 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -209.891281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.891281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.891281 (E_RNA) where: Base-Base interactions energy: -134.643 where: short stacking energy: -74.321 Base-Backbone interact. energy: -1.107 local terms energy: -74.141174 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -11.899 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -185.675062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.675062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.675062 (E_RNA) where: Base-Base interactions energy: -110.177 where: short stacking energy: -57.966 Base-Backbone interact. energy: -0.074 local terms energy: -75.424255 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -14.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -106.666483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.666483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.666483 (E_RNA) where: Base-Base interactions energy: -47.657 where: short stacking energy: -40.199 Base-Backbone interact. energy: -0.284 local terms energy: -58.725287 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -6.654 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: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -105.840007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.840007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.840007 (E_RNA) where: Base-Base interactions energy: -48.635 where: short stacking energy: -38.313 Base-Backbone interact. energy: -0.329 local terms energy: -56.875567 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -3.097 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: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -88.211875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.211875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.211875 (E_RNA) where: Base-Base interactions energy: -32.597 where: short stacking energy: -32.474 Base-Backbone interact. energy: -0.099 local terms energy: -55.515447 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -6.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -86.748371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.748371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.748371 (E_RNA) where: Base-Base interactions energy: -42.794 where: short stacking energy: -32.225 Base-Backbone interact. energy: -0.175 local terms energy: -43.779100 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -11.215 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: 2.279 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: 239 Temperature: 1.300000 Total energy: -82.699457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.699457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.699457 (E_RNA) where: Base-Base interactions energy: -36.126 where: short stacking energy: -18.394 Base-Backbone interact. energy: -0.222 local terms energy: -46.351436 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -10.275 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -8.721 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: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -70.651803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.651803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.651803 (E_RNA) where: Base-Base interactions energy: -30.467 where: short stacking energy: -28.804 Base-Backbone interact. energy: 0.485 local terms energy: -40.669803 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -10.496 flat angles P-C4'-P energy: -3.879 tors. eta vs tors. theta energy: 1.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -226.966579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.966579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.966579 (E_RNA) where: Base-Base interactions energy: -151.546 where: short stacking energy: -73.202 Base-Backbone interact. energy: -0.712 local terms energy: -74.708495 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -20.311 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: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -212.169463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.169463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.169463 (E_RNA) where: Base-Base interactions energy: -136.985 where: short stacking energy: -55.599 Base-Backbone interact. energy: -0.155 local terms energy: -75.029208 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -15.502 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: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -209.004293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.004293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.004293 (E_RNA) where: Base-Base interactions energy: -145.181 where: short stacking energy: -70.378 Base-Backbone interact. energy: -0.010 local terms energy: -63.812983 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -7.497 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -184.811484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.811484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.811484 (E_RNA) where: Base-Base interactions energy: -116.554 where: short stacking energy: -55.206 Base-Backbone interact. energy: -0.079 local terms energy: -68.179116 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -109.466889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.466889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.466889 (E_RNA) where: Base-Base interactions energy: -40.416 where: short stacking energy: -36.296 Base-Backbone interact. energy: -0.128 local terms energy: -68.923348 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -11.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -83.275398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.275398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.275398 (E_RNA) where: Base-Base interactions energy: -35.345 where: short stacking energy: -35.345 Base-Backbone interact. energy: -0.771 local terms energy: -47.159450 where: bonds (distance) C4'-P energy: -10.415 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -3.117 tors. eta vs tors. theta energy: -4.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -89.947239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.947239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.947239 (E_RNA) where: Base-Base interactions energy: -36.742 where: short stacking energy: -35.433 Base-Backbone interact. energy: -0.073 local terms energy: -53.132443 where: bonds (distance) C4'-P energy: -10.146 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -4.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -91.629694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.629694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.629694 (E_RNA) where: Base-Base interactions energy: -41.632 where: short stacking energy: -34.222 Base-Backbone interact. energy: -0.142 local terms energy: -49.855591 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -4.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -79.356819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.356819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.356819 (E_RNA) where: Base-Base interactions energy: -26.116 where: short stacking energy: -24.717 Base-Backbone interact. energy: 1.707 local terms energy: -54.948232 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -93.894148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.894148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.894148 (E_RNA) where: Base-Base interactions energy: -44.161 where: short stacking energy: -31.407 Base-Backbone interact. energy: 0.072 local terms energy: -49.805937 where: bonds (distance) C4'-P energy: -10.687 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -4.992 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -7.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -228.818900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.818900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.818900 (E_RNA) where: Base-Base interactions energy: -152.993 where: short stacking energy: -79.389 Base-Backbone interact. energy: -0.000 local terms energy: -75.825909 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -226.008939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.008939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.008939 (E_RNA) where: Base-Base interactions energy: -148.830 where: short stacking energy: -67.916 Base-Backbone interact. energy: -0.174 local terms energy: -77.005391 where: bonds (distance) C4'-P energy: -9.827 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -194.827564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.827564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.827564 (E_RNA) where: Base-Base interactions energy: -124.937 where: short stacking energy: -56.612 Base-Backbone interact. energy: -0.135 local terms energy: -69.755455 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -12.441 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: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -180.452891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.452891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.452891 (E_RNA) where: Base-Base interactions energy: -120.861 where: short stacking energy: -54.279 Base-Backbone interact. energy: -0.062 local terms energy: -59.529620 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -6.305 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -16.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -109.612997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.612997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.612997 (E_RNA) where: Base-Base interactions energy: -53.761 where: short stacking energy: -22.927 Base-Backbone interact. energy: -0.290 local terms energy: -55.562304 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -2.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -86.022778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.022778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.022778 (E_RNA) where: Base-Base interactions energy: -36.383 where: short stacking energy: -31.774 Base-Backbone interact. energy: -0.507 local terms energy: -49.132563 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -3.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -97.766934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.766934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.766934 (E_RNA) where: Base-Base interactions energy: -45.909 where: short stacking energy: -30.061 Base-Backbone interact. energy: -0.087 local terms energy: -51.771110 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -9.088 flat angles C4'-P-C4' energy: -12.916 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -3.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -83.077455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.077455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.077455 (E_RNA) where: Base-Base interactions energy: -33.253 where: short stacking energy: -15.724 Base-Backbone interact. energy: -0.292 local terms energy: -49.532215 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -11.679 flat angles P-C4'-P energy: -8.723 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: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -88.740043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.740043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.740043 (E_RNA) where: Base-Base interactions energy: -27.223 where: short stacking energy: -23.921 Base-Backbone interact. energy: -0.009 local terms energy: -61.507708 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -7.805 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: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -85.394786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.394786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.394786 (E_RNA) where: Base-Base interactions energy: -33.746 where: short stacking energy: -33.746 Base-Backbone interact. energy: -0.045 local terms energy: -51.604330 where: bonds (distance) C4'-P energy: -10.825 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -8.771 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -7.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -234.021162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.021162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.021162 (E_RNA) where: Base-Base interactions energy: -157.001 where: short stacking energy: -70.765 Base-Backbone interact. energy: 0.247 local terms energy: -77.266367 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -19.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -223.673459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.673459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.673459 (E_RNA) where: Base-Base interactions energy: -144.025 where: short stacking energy: -72.849 Base-Backbone interact. energy: -0.009 local terms energy: -79.640175 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -22.435 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: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -185.425294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.425294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.425294 (E_RNA) where: Base-Base interactions energy: -115.991 where: short stacking energy: -47.975 Base-Backbone interact. energy: -0.269 local terms energy: -69.165058 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -13.757 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -12.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -201.105016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.105016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.105016 (E_RNA) where: Base-Base interactions energy: -138.577 where: short stacking energy: -60.027 Base-Backbone interact. energy: -0.077 local terms energy: -62.450510 where: bonds (distance) C4'-P energy: -7.780 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -13.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -90.031692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.031692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.031692 (E_RNA) where: Base-Base interactions energy: -30.125 where: short stacking energy: -30.919 Base-Backbone interact. energy: -0.162 local terms energy: -59.744493 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -5.299 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: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -118.200473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.200473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.200473 (E_RNA) where: Base-Base interactions energy: -61.491 where: short stacking energy: -32.956 Base-Backbone interact. energy: -0.159 local terms energy: -56.550403 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -10.767 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -6.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -93.682102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.682102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.682102 (E_RNA) where: Base-Base interactions energy: -29.908 where: short stacking energy: -29.908 Base-Backbone interact. energy: -0.171 local terms energy: -63.602775 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: -12.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -88.520157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.520157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.520157 (E_RNA) where: Base-Base interactions energy: -32.308 where: short stacking energy: -31.576 Base-Backbone interact. energy: 0.324 local terms energy: -56.536892 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -7.772 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -4.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -78.122396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.122396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.122396 (E_RNA) where: Base-Base interactions energy: -26.302 where: short stacking energy: -26.302 Base-Backbone interact. energy: -0.082 local terms energy: -51.737922 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -7.848 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -80.432643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.432643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.432643 (E_RNA) where: Base-Base interactions energy: -34.215 where: short stacking energy: -20.216 Base-Backbone interact. energy: 1.674 local terms energy: -47.890866 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -11.267 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: 0.510 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: 243 Temperature: 0.900000 Total energy: -237.244413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.244413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.244413 (E_RNA) where: Base-Base interactions energy: -149.598 where: short stacking energy: -72.318 Base-Backbone interact. energy: -0.001 local terms energy: -87.645330 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -189.497647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.497647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.497647 (E_RNA) where: Base-Base interactions energy: -125.808 where: short stacking energy: -60.191 Base-Backbone interact. energy: -0.004 local terms energy: -63.685574 where: bonds (distance) C4'-P energy: -9.736 bonds (distance) P-C4' energy: -12.277 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -19.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -222.470070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.470070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.470070 (E_RNA) where: Base-Base interactions energy: -141.383 where: short stacking energy: -70.753 Base-Backbone interact. energy: -0.010 local terms energy: -81.077677 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -20.948 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: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -200.827098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.827098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.827098 (E_RNA) where: Base-Base interactions energy: -125.925 where: short stacking energy: -59.063 Base-Backbone interact. energy: 0.758 local terms energy: -75.659483 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -19.219 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: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -104.688894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.688894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.688894 (E_RNA) where: Base-Base interactions energy: -47.337 where: short stacking energy: -37.335 Base-Backbone interact. energy: -0.053 local terms energy: -57.298873 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -7.005 tors. eta vs tors. theta energy: -9.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -95.119413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.119413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.119413 (E_RNA) where: Base-Base interactions energy: -36.034 where: short stacking energy: -36.034 Base-Backbone interact. energy: -0.134 local terms energy: -58.951104 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -11.673 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -8.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -90.453293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.453293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.453293 (E_RNA) where: Base-Base interactions energy: -30.930 where: short stacking energy: -30.930 Base-Backbone interact. energy: -0.004 local terms energy: -59.519245 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -7.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -76.958843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.958843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.958843 (E_RNA) where: Base-Base interactions energy: -27.124 where: short stacking energy: -21.898 Base-Backbone interact. energy: -0.217 local terms energy: -49.617609 where: bonds (distance) C4'-P energy: -10.891 bonds (distance) P-C4' energy: -9.876 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -96.091870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.091870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.091870 (E_RNA) where: Base-Base interactions energy: -42.087 where: short stacking energy: -41.289 Base-Backbone interact. energy: -0.009 local terms energy: -53.995328 where: bonds (distance) C4'-P energy: -9.358 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -10.040 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -7.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -92.316194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.316194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.316194 (E_RNA) where: Base-Base interactions energy: -48.894 where: short stacking energy: -36.650 Base-Backbone interact. energy: -0.185 local terms energy: -43.236684 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -11.368 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: 2.787 tors. eta vs tors. theta energy: -6.514 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: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -234.447900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.447900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.447900 (E_RNA) where: Base-Base interactions energy: -153.847 where: short stacking energy: -75.304 Base-Backbone interact. energy: -0.003 local terms energy: -80.598422 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -21.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -199.310813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.310813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.310813 (E_RNA) where: Base-Base interactions energy: -129.040 where: short stacking energy: -65.260 Base-Backbone interact. energy: -0.001 local terms energy: -70.269258 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -15.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -217.929650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.929650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.929650 (E_RNA) where: Base-Base interactions energy: -146.785 where: short stacking energy: -66.636 Base-Backbone interact. energy: -0.003 local terms energy: -71.142301 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -217.683089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.683089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.683089 (E_RNA) where: Base-Base interactions energy: -140.586 where: short stacking energy: -73.406 Base-Backbone interact. energy: -0.000 local terms energy: -77.096624 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -10.650 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -103.444212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.444212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.444212 (E_RNA) where: Base-Base interactions energy: -46.907 where: short stacking energy: -46.907 Base-Backbone interact. energy: -0.073 local terms energy: -56.463970 where: bonds (distance) C4'-P energy: -8.266 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -10.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -100.851419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.851419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.851419 (E_RNA) where: Base-Base interactions energy: -39.368 where: short stacking energy: -28.380 Base-Backbone interact. energy: -1.271 local terms energy: -60.212257 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -10.088 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: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -99.032698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.032698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.032698 (E_RNA) where: Base-Base interactions energy: -39.650 where: short stacking energy: -30.211 Base-Backbone interact. energy: 0.139 local terms energy: -59.521275 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -12.513 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -6.158 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: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -116.234708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.234708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.234708 (E_RNA) where: Base-Base interactions energy: -65.002 where: short stacking energy: -36.229 Base-Backbone interact. energy: -0.100 local terms energy: -51.132998 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -11.746 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -4.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -88.456686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.456686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.456686 (E_RNA) where: Base-Base interactions energy: -35.434 where: short stacking energy: -18.130 Base-Backbone interact. energy: -0.771 local terms energy: -52.251659 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -3.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -74.983721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.983721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.983721 (E_RNA) where: Base-Base interactions energy: -18.921 where: short stacking energy: -17.926 Base-Backbone interact. energy: -1.921 local terms energy: -54.141502 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: 0.710 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: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -224.708354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.708354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.708354 (E_RNA) where: Base-Base interactions energy: -147.101 where: short stacking energy: -69.357 Base-Backbone interact. energy: -0.765 local terms energy: -76.842274 where: bonds (distance) C4'-P energy: -11.441 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -20.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -223.912483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.912483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.912483 (E_RNA) where: Base-Base interactions energy: -147.175 where: short stacking energy: -74.127 Base-Backbone interact. energy: -0.004 local terms energy: -76.733981 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -19.847 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: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -191.165901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.165901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.165901 (E_RNA) where: Base-Base interactions energy: -119.624 where: short stacking energy: -67.309 Base-Backbone interact. energy: -0.218 local terms energy: -71.324432 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -19.031 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: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -221.281180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.281180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.281180 (E_RNA) where: Base-Base interactions energy: -150.362 where: short stacking energy: -76.933 Base-Backbone interact. energy: -0.096 local terms energy: -70.822639 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -12.181 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -20.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -108.857985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.857985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.857985 (E_RNA) where: Base-Base interactions energy: -42.475 where: short stacking energy: -42.475 Base-Backbone interact. energy: -0.056 local terms energy: -66.326977 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -12.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -90.875128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.875128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.875128 (E_RNA) where: Base-Base interactions energy: -39.580 where: short stacking energy: -29.928 Base-Backbone interact. energy: -0.157 local terms energy: -51.137662 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -12.140 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -2.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -83.404146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.404146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.404146 (E_RNA) where: Base-Base interactions energy: -17.500 where: short stacking energy: -17.500 Base-Backbone interact. energy: -0.165 local terms energy: -65.738842 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -77.222075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.222075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.222075 (E_RNA) where: Base-Base interactions energy: -35.997 where: short stacking energy: -23.485 Base-Backbone interact. energy: -0.104 local terms energy: -41.120959 where: bonds (distance) C4'-P energy: -10.766 bonds (distance) P-C4' energy: -12.065 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: 2.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -71.187942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.187942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.187942 (E_RNA) where: Base-Base interactions energy: -28.565 where: short stacking energy: -28.565 Base-Backbone interact. energy: -0.876 local terms energy: -41.747534 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -10.598 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: 0.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -80.506481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.506481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.506481 (E_RNA) where: Base-Base interactions energy: -33.187 where: short stacking energy: -33.187 Base-Backbone interact. energy: -0.146 local terms energy: -47.173013 where: bonds (distance) C4'-P energy: -10.682 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -10.202 flat angles P-C4'-P energy: -7.392 tors. eta vs tors. theta energy: -5.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -219.900965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.900965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.900965 (E_RNA) where: Base-Base interactions energy: -141.526 where: short stacking energy: -65.139 Base-Backbone interact. energy: 0.047 local terms energy: -78.422226 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -18.848 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: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -219.699466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.699466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.699466 (E_RNA) where: Base-Base interactions energy: -142.520 where: short stacking energy: -70.934 Base-Backbone interact. energy: -0.142 local terms energy: -77.037464 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -17.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -223.098695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.098695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.098695 (E_RNA) where: Base-Base interactions energy: -147.377 where: short stacking energy: -69.361 Base-Backbone interact. energy: -0.001 local terms energy: -75.719847 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -182.084748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.084748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.084748 (E_RNA) where: Base-Base interactions energy: -111.589 where: short stacking energy: -64.717 Base-Backbone interact. energy: -0.151 local terms energy: -70.344788 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -11.503 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -19.015 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: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -104.868735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.868735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.868735 (E_RNA) where: Base-Base interactions energy: -41.534 where: short stacking energy: -28.779 Base-Backbone interact. energy: -0.301 local terms energy: -63.033912 where: bonds (distance) C4'-P energy: -10.966 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -5.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -80.978560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.978560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.978560 (E_RNA) where: Base-Base interactions energy: -27.153 where: short stacking energy: -27.153 Base-Backbone interact. energy: -0.155 local terms energy: -53.670428 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -11.602 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -1.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -96.498355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.498355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.498355 (E_RNA) where: Base-Base interactions energy: -39.218 where: short stacking energy: -27.498 Base-Backbone interact. energy: -0.784 local terms energy: -56.496664 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -80.244495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.244495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.244495 (E_RNA) where: Base-Base interactions energy: -25.834 where: short stacking energy: -16.786 Base-Backbone interact. energy: -0.154 local terms energy: -54.256193 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: 1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -74.105232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.105232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.105232 (E_RNA) where: Base-Base interactions energy: -22.426 where: short stacking energy: -20.765 Base-Backbone interact. energy: -0.765 local terms energy: -50.914907 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -9.893 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -2.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -77.817253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.817253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.817253 (E_RNA) where: Base-Base interactions energy: -26.060 where: short stacking energy: -25.546 Base-Backbone interact. energy: -0.467 local terms energy: -51.289891 where: bonds (distance) C4'-P energy: -6.880 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -3.003 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: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -225.359682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.359682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.359682 (E_RNA) where: Base-Base interactions energy: -148.362 where: short stacking energy: -64.919 Base-Backbone interact. energy: -0.023 local terms energy: -76.975134 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -218.554751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.554751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.554751 (E_RNA) where: Base-Base interactions energy: -137.982 where: short stacking energy: -67.678 Base-Backbone interact. energy: -0.003 local terms energy: -80.570327 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -12.969 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: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -213.595992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.595992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.595992 (E_RNA) where: Base-Base interactions energy: -144.257 where: short stacking energy: -69.679 Base-Backbone interact. energy: -0.240 local terms energy: -69.098564 where: bonds (distance) C4'-P energy: -10.960 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -15.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -183.858881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.858881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.858881 (E_RNA) where: Base-Base interactions energy: -111.838 where: short stacking energy: -56.260 Base-Backbone interact. energy: -0.056 local terms energy: -71.964530 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -102.519743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.519743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.519743 (E_RNA) where: Base-Base interactions energy: -44.916 where: short stacking energy: -39.816 Base-Backbone interact. energy: -0.377 local terms energy: -57.226738 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -7.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -92.593243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.593243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.593243 (E_RNA) where: Base-Base interactions energy: -31.689 where: short stacking energy: -31.689 Base-Backbone interact. energy: -0.027 local terms energy: -60.876996 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -6.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -93.735605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.735605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.735605 (E_RNA) where: Base-Base interactions energy: -37.868 where: short stacking energy: -26.604 Base-Backbone interact. energy: -0.153 local terms energy: -55.714792 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -10.412 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -8.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -83.368590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.368590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.368590 (E_RNA) where: Base-Base interactions energy: -25.083 where: short stacking energy: -23.739 Base-Backbone interact. energy: -0.107 local terms energy: -58.178799 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -3.805 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: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -79.911396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.911396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.911396 (E_RNA) where: Base-Base interactions energy: -30.087 where: short stacking energy: -28.346 Base-Backbone interact. energy: -0.473 local terms energy: -49.351083 where: bonds (distance) C4'-P energy: -10.604 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -4.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -72.924722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.924722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.924722 (E_RNA) where: Base-Base interactions energy: -19.560 where: short stacking energy: -18.917 Base-Backbone interact. energy: -0.998 local terms energy: -52.366489 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -1.264 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: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -229.712835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.712835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.712835 (E_RNA) where: Base-Base interactions energy: -152.513 where: short stacking energy: -72.405 Base-Backbone interact. energy: -0.004 local terms energy: -77.196379 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -17.912 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: 248 Temperature: 0.950000 Total energy: -220.216299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.216299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.216299 (E_RNA) where: Base-Base interactions energy: -146.505 where: short stacking energy: -66.350 Base-Backbone interact. energy: -0.007 local terms energy: -73.704491 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -18.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -210.914306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.914306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.914306 (E_RNA) where: Base-Base interactions energy: -130.705 where: short stacking energy: -53.371 Base-Backbone interact. energy: -0.398 local terms energy: -79.811462 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -18.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -174.861609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.861609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.861609 (E_RNA) where: Base-Base interactions energy: -107.708 where: short stacking energy: -51.694 Base-Backbone interact. energy: -0.320 local terms energy: -66.833481 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -10.515 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -14.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -103.831788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.831788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.831788 (E_RNA) where: Base-Base interactions energy: -39.384 where: short stacking energy: -39.684 Base-Backbone interact. energy: -0.107 local terms energy: -64.341322 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -89.631339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.631339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.631339 (E_RNA) where: Base-Base interactions energy: -30.917 where: short stacking energy: -30.917 Base-Backbone interact. energy: -0.094 local terms energy: -58.620480 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -7.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -92.231587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.231587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.231587 (E_RNA) where: Base-Base interactions energy: -43.223 where: short stacking energy: -29.333 Base-Backbone interact. energy: -1.359 local terms energy: -47.649985 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: 2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -86.975889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.975889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.975889 (E_RNA) where: Base-Base interactions energy: -30.114 where: short stacking energy: -25.038 Base-Backbone interact. energy: 1.124 local terms energy: -57.985042 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -12.625 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -5.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -83.023042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.023042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.023042 (E_RNA) where: Base-Base interactions energy: -29.721 where: short stacking energy: -29.721 Base-Backbone interact. energy: -0.083 local terms energy: -53.218629 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -11.754 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -3.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -88.901607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.901607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.901607 (E_RNA) where: Base-Base interactions energy: -38.524 where: short stacking energy: -32.027 Base-Backbone interact. energy: -0.155 local terms energy: -50.222889 where: bonds (distance) C4'-P energy: -9.941 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -10.574 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -4.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -227.667304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.667304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.667304 (E_RNA) where: Base-Base interactions energy: -148.545 where: short stacking energy: -72.601 Base-Backbone interact. energy: -0.000 local terms energy: -79.122384 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -21.371 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: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -221.499605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.499605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.499605 (E_RNA) where: Base-Base interactions energy: -146.399 where: short stacking energy: -72.398 Base-Backbone interact. energy: -0.003 local terms energy: -75.097849 where: bonds (distance) C4'-P energy: -10.675 bonds (distance) P-C4' energy: -12.238 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -23.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -223.281427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.281427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.281427 (E_RNA) where: Base-Base interactions energy: -142.937 where: short stacking energy: -71.815 Base-Backbone interact. energy: -0.000 local terms energy: -80.344166 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -13.619 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: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -168.858582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.858582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.858582 (E_RNA) where: Base-Base interactions energy: -100.535 where: short stacking energy: -46.154 Base-Backbone interact. energy: -0.177 local terms energy: -68.146981 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -12.872 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: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -94.647399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.647399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.647399 (E_RNA) where: Base-Base interactions energy: -38.014 where: short stacking energy: -35.185 Base-Backbone interact. energy: -0.616 local terms energy: -56.017335 where: bonds (distance) C4'-P energy: -6.120 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -4.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -93.964333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.964333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.964333 (E_RNA) where: Base-Base interactions energy: -34.681 where: short stacking energy: -32.163 Base-Backbone interact. energy: 0.930 local terms energy: -60.213268 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -5.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -90.034814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.034814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.034814 (E_RNA) where: Base-Base interactions energy: -38.495 where: short stacking energy: -38.495 Base-Backbone interact. energy: -0.281 local terms energy: -51.258338 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -82.798930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.798930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.798930 (E_RNA) where: Base-Base interactions energy: -42.395 where: short stacking energy: -28.156 Base-Backbone interact. energy: -0.199 local terms energy: -40.204952 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -10.148 flat angles C4'-P-C4' energy: -7.611 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -80.073240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.073240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.073240 (E_RNA) where: Base-Base interactions energy: -28.669 where: short stacking energy: -28.669 Base-Backbone interact. energy: 0.249 local terms energy: -51.652715 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -10.993 flat angles P-C4'-P energy: -9.356 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: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -73.480836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.480836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.480836 (E_RNA) where: Base-Base interactions energy: -26.965 where: short stacking energy: -17.001 Base-Backbone interact. energy: -0.093 local terms energy: -46.422791 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -11.847 flat angles C4'-P-C4' energy: -9.920 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: 0.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -227.011868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.011868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.011868 (E_RNA) where: Base-Base interactions energy: -146.286 where: short stacking energy: -68.884 Base-Backbone interact. energy: -0.358 local terms energy: -80.367599 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -10.957 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: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -222.750292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.750292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.750292 (E_RNA) where: Base-Base interactions energy: -148.485 where: short stacking energy: -72.351 Base-Backbone interact. energy: -0.001 local terms energy: -74.263982 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -220.996916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.996916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.996916 (E_RNA) where: Base-Base interactions energy: -140.479 where: short stacking energy: -64.486 Base-Backbone interact. energy: -0.002 local terms energy: -80.515842 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -13.215 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: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -173.035683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.035683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.035683 (E_RNA) where: Base-Base interactions energy: -109.026 where: short stacking energy: -48.869 Base-Backbone interact. energy: -0.081 local terms energy: -63.928721 where: bonds (distance) C4'-P energy: -9.400 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -12.819 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: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -105.769085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.769085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.769085 (E_RNA) where: Base-Base interactions energy: -44.822 where: short stacking energy: -44.070 Base-Backbone interact. energy: -0.105 local terms energy: -60.842302 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -10.886 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: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -126.971813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.971813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.971813 (E_RNA) where: Base-Base interactions energy: -77.318 where: short stacking energy: -31.897 Base-Backbone interact. energy: 0.741 local terms energy: -50.394700 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: -2.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -83.530060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.530060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.530060 (E_RNA) where: Base-Base interactions energy: -36.722 where: short stacking energy: -28.316 Base-Backbone interact. energy: -0.029 local terms energy: -46.778965 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -9.516 flat angles C4'-P-C4' energy: -12.012 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -104.890269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.890269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.890269 (E_RNA) where: Base-Base interactions energy: -48.861 where: short stacking energy: -27.531 Base-Backbone interact. energy: -0.074 local terms energy: -55.955328 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: 0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -88.810449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.810449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.810449 (E_RNA) where: Base-Base interactions energy: -31.343 where: short stacking energy: -24.407 Base-Backbone interact. energy: -0.292 local terms energy: -57.175760 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -4.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -74.550546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.550546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.550546 (E_RNA) where: Base-Base interactions energy: -22.468 where: short stacking energy: -18.579 Base-Backbone interact. energy: -0.326 local terms energy: -51.756412 where: bonds (distance) C4'-P energy: -9.420 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -5.989 flat angles P-C4'-P energy: -6.900 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: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -229.077449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.077449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.077449 (E_RNA) where: Base-Base interactions energy: -145.030 where: short stacking energy: -71.887 Base-Backbone interact. energy: -0.010 local terms energy: -84.037446 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -20.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -229.462617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.462617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.462617 (E_RNA) where: Base-Base interactions energy: -148.738 where: short stacking energy: -67.029 Base-Backbone interact. energy: -0.024 local terms energy: -80.700431 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -20.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -221.241789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.241789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.241789 (E_RNA) where: Base-Base interactions energy: -140.216 where: short stacking energy: -64.419 Base-Backbone interact. energy: -0.008 local terms energy: -81.018710 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -21.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -174.118173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.118173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.118173 (E_RNA) where: Base-Base interactions energy: -101.286 where: short stacking energy: -50.646 Base-Backbone interact. energy: -0.104 local terms energy: -72.727792 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -11.287 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -17.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -101.793082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.793082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.793082 (E_RNA) where: Base-Base interactions energy: -38.197 where: short stacking energy: -36.460 Base-Backbone interact. energy: -0.077 local terms energy: -63.518808 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -8.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -134.255287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.255287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.255287 (E_RNA) where: Base-Base interactions energy: -87.735 where: short stacking energy: -39.339 Base-Backbone interact. energy: -0.779 local terms energy: -45.741499 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -9.453 flat angles C4'-P-C4' energy: -7.642 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -4.807 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: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -94.796849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.796849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.796849 (E_RNA) where: Base-Base interactions energy: -41.212 where: short stacking energy: -40.367 Base-Backbone interact. energy: 2.372 local terms energy: -55.956883 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -12.172 flat angles C4'-P-C4' energy: -11.867 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -7.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -82.023835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.023835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.023835 (E_RNA) where: Base-Base interactions energy: -30.083 where: short stacking energy: -30.083 Base-Backbone interact. energy: -0.013 local terms energy: -51.927185 where: bonds (distance) C4'-P energy: -10.529 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -3.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -92.560814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.560814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.560814 (E_RNA) where: Base-Base interactions energy: -40.621 where: short stacking energy: -31.676 Base-Backbone interact. energy: -0.230 local terms energy: -51.710075 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -7.736 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -7.355 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: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -76.647377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.647377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.647377 (E_RNA) where: Base-Base interactions energy: -30.782 where: short stacking energy: -25.190 Base-Backbone interact. energy: -0.040 local terms energy: -45.825080 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -9.779 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -0.491 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: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -227.252441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.252441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.252441 (E_RNA) where: Base-Base interactions energy: -153.424 where: short stacking energy: -77.114 Base-Backbone interact. energy: -0.246 local terms energy: -73.581719 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -19.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -226.821369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.821369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.821369 (E_RNA) where: Base-Base interactions energy: -146.496 where: short stacking energy: -77.390 Base-Backbone interact. energy: -0.004 local terms energy: -80.321874 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -20.700 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: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -211.001807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.001807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.001807 (E_RNA) where: Base-Base interactions energy: -137.361 where: short stacking energy: -66.385 Base-Backbone interact. energy: -0.326 local terms energy: -73.315209 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -172.300869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.300869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.300869 (E_RNA) where: Base-Base interactions energy: -102.026 where: short stacking energy: -54.693 Base-Backbone interact. energy: -0.008 local terms energy: -70.266930 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -13.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -98.338378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.338378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.338378 (E_RNA) where: Base-Base interactions energy: -51.963 where: short stacking energy: -29.917 Base-Backbone interact. energy: 1.000 local terms energy: -47.375179 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -10.805 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -82.502039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.502039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.502039 (E_RNA) where: Base-Base interactions energy: -40.622 where: short stacking energy: -22.862 Base-Backbone interact. energy: -0.100 local terms energy: -41.780236 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -9.301 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: 1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -91.954013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.954013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.954013 (E_RNA) where: Base-Base interactions energy: -32.319 where: short stacking energy: -32.319 Base-Backbone interact. energy: -0.134 local terms energy: -59.500826 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -11.153 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -7.354 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: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -92.233660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.233660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.233660 (E_RNA) where: Base-Base interactions energy: -40.637 where: short stacking energy: -32.973 Base-Backbone interact. energy: -0.020 local terms energy: -51.576619 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -4.313 tors. eta vs tors. theta energy: -6.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -78.192051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.192051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.192051 (E_RNA) where: Base-Base interactions energy: -31.781 where: short stacking energy: -16.969 Base-Backbone interact. energy: -0.238 local terms energy: -46.173176 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -9.987 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: 2.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -77.945217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.945217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.945217 (E_RNA) where: Base-Base interactions energy: -22.693 where: short stacking energy: -21.978 Base-Backbone interact. energy: -1.138 local terms energy: -54.113793 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -10.180 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -4.097 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: 253 Temperature: 0.900000 Total energy: -228.507837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.507837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.507837 (E_RNA) where: Base-Base interactions energy: -149.232 where: short stacking energy: -70.356 Base-Backbone interact. energy: -0.040 local terms energy: -79.235289 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -19.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -222.809711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.809711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.809711 (E_RNA) where: Base-Base interactions energy: -148.299 where: short stacking energy: -74.941 Base-Backbone interact. energy: 0.181 local terms energy: -74.691814 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -21.637 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: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -226.552677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.552677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.552677 (E_RNA) where: Base-Base interactions energy: -145.491 where: short stacking energy: -66.280 Base-Backbone interact. energy: -0.005 local terms energy: -81.057062 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -19.701 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: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -183.798876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.798876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.798876 (E_RNA) where: Base-Base interactions energy: -120.214 where: short stacking energy: -49.698 Base-Backbone interact. energy: -0.224 local terms energy: -63.360432 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: -14.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -104.560587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.560587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.560587 (E_RNA) where: Base-Base interactions energy: -48.673 where: short stacking energy: -40.189 Base-Backbone interact. energy: -0.133 local terms energy: -55.755097 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -11.379 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -8.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -94.007449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.007449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.007449 (E_RNA) where: Base-Base interactions energy: -46.776 where: short stacking energy: -22.346 Base-Backbone interact. energy: 3.269 local terms energy: -50.500313 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -10.861 flat angles P-C4'-P energy: -5.060 tors. eta vs tors. theta energy: -2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -92.853163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.853163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.853163 (E_RNA) where: Base-Base interactions energy: -38.852 where: short stacking energy: -24.834 Base-Backbone interact. energy: -0.116 local terms energy: -53.885735 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -81.806330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.806330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.806330 (E_RNA) where: Base-Base interactions energy: -31.629 where: short stacking energy: -26.181 Base-Backbone interact. energy: -0.561 local terms energy: -49.615902 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -9.202 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -1.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -84.146053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.146053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.146053 (E_RNA) where: Base-Base interactions energy: -33.368 where: short stacking energy: -28.506 Base-Backbone interact. energy: -0.782 local terms energy: -49.995926 where: bonds (distance) C4'-P energy: -10.875 bonds (distance) P-C4' energy: -11.090 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -74.100204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.100204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.100204 (E_RNA) where: Base-Base interactions energy: -27.628 where: short stacking energy: -16.822 Base-Backbone interact. energy: -0.066 local terms energy: -46.405994 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: 0.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -224.326154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.326154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.326154 (E_RNA) where: Base-Base interactions energy: -147.291 where: short stacking energy: -69.317 Base-Backbone interact. energy: -0.001 local terms energy: -77.033355 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -227.474189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.474189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.474189 (E_RNA) where: Base-Base interactions energy: -150.801 where: short stacking energy: -78.219 Base-Backbone interact. energy: -0.005 local terms energy: -76.668470 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -214.201206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.201206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.201206 (E_RNA) where: Base-Base interactions energy: -148.094 where: short stacking energy: -71.531 Base-Backbone interact. energy: -0.001 local terms energy: -66.106741 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -9.837 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -183.456923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.456923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.456923 (E_RNA) where: Base-Base interactions energy: -115.013 where: short stacking energy: -63.098 Base-Backbone interact. energy: -0.027 local terms energy: -68.417236 where: bonds (distance) C4'-P energy: -11.304 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -16.595 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: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -97.891949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.891949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.891949 (E_RNA) where: Base-Base interactions energy: -39.226 where: short stacking energy: -39.226 Base-Backbone interact. energy: 0.343 local terms energy: -59.009070 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -12.427 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -11.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -104.144161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.144161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.144161 (E_RNA) where: Base-Base interactions energy: -45.458 where: short stacking energy: -40.841 Base-Backbone interact. energy: -0.005 local terms energy: -58.681012 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -10.644 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -9.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -97.781312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.781312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.781312 (E_RNA) where: Base-Base interactions energy: -31.674 where: short stacking energy: -31.437 Base-Backbone interact. energy: -0.179 local terms energy: -65.928590 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -12.454 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: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -87.055347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.055347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.055347 (E_RNA) where: Base-Base interactions energy: -27.728 where: short stacking energy: -27.728 Base-Backbone interact. energy: -0.135 local terms energy: -59.192670 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -8.571 flat angles P-C4'-P energy: -12.810 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: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -80.299897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.299897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.299897 (E_RNA) where: Base-Base interactions energy: -30.012 where: short stacking energy: -27.367 Base-Backbone interact. energy: -0.126 local terms energy: -50.161198 where: bonds (distance) C4'-P energy: -8.374 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -2.577 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: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -71.192710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.192710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.192710 (E_RNA) where: Base-Base interactions energy: -26.266 where: short stacking energy: -20.782 Base-Backbone interact. energy: -0.281 local terms energy: -44.645182 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -11.002 flat angles P-C4'-P energy: -5.246 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: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -227.701059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.701059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.701059 (E_RNA) where: Base-Base interactions energy: -147.767 where: short stacking energy: -74.248 Base-Backbone interact. energy: 0.535 local terms energy: -80.469138 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -19.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -225.513294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.513294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.513294 (E_RNA) where: Base-Base interactions energy: -146.373 where: short stacking energy: -68.358 Base-Backbone interact. energy: 0.010 local terms energy: -79.151183 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -20.472 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: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -219.824777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.824777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.824777 (E_RNA) where: Base-Base interactions energy: -136.827 where: short stacking energy: -70.962 Base-Backbone interact. energy: -0.009 local terms energy: -82.988960 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -21.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -197.009377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.009377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.009377 (E_RNA) where: Base-Base interactions energy: -125.377 where: short stacking energy: -57.137 Base-Backbone interact. energy: -0.130 local terms energy: -71.502209 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -20.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -103.921789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.921789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.921789 (E_RNA) where: Base-Base interactions energy: -39.765 where: short stacking energy: -39.765 Base-Backbone interact. energy: -0.005 local terms energy: -64.151805 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -13.268 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: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -101.092542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.092542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.092542 (E_RNA) where: Base-Base interactions energy: -48.080 where: short stacking energy: -37.491 Base-Backbone interact. energy: -0.116 local terms energy: -52.896206 where: bonds (distance) C4'-P energy: -10.675 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -8.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -85.804684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.804684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.804684 (E_RNA) where: Base-Base interactions energy: -29.619 where: short stacking energy: -29.619 Base-Backbone interact. energy: -1.131 local terms energy: -55.054833 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -4.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -86.239372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.239372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.239372 (E_RNA) where: Base-Base interactions energy: -31.325 where: short stacking energy: -28.978 Base-Backbone interact. energy: -0.031 local terms energy: -54.883679 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -11.671 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -6.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -79.146768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.146768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.146768 (E_RNA) where: Base-Base interactions energy: -32.269 where: short stacking energy: -32.269 Base-Backbone interact. energy: -0.171 local terms energy: -46.706620 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -6.618 flat angles P-C4'-P energy: -5.382 tors. eta vs tors. theta energy: -5.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -74.344292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.344292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.344292 (E_RNA) where: Base-Base interactions energy: -24.290 where: short stacking energy: -24.730 Base-Backbone interact. energy: -0.033 local terms energy: -50.021526 where: bonds (distance) C4'-P energy: -7.764 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -233.399727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.399727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.399727 (E_RNA) where: Base-Base interactions energy: -152.662 where: short stacking energy: -74.667 Base-Backbone interact. energy: 0.593 local terms energy: -81.329997 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -21.052 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: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -221.712891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.712891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.712891 (E_RNA) where: Base-Base interactions energy: -138.630 where: short stacking energy: -64.524 Base-Backbone interact. energy: -0.003 local terms energy: -83.079857 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -191.309665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.309665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.309665 (E_RNA) where: Base-Base interactions energy: -121.857 where: short stacking energy: -56.435 Base-Backbone interact. energy: -1.005 local terms energy: -68.446735 where: bonds (distance) C4'-P energy: -9.264 bonds (distance) P-C4' energy: -12.292 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -211.890873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.890873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.890873 (E_RNA) where: Base-Base interactions energy: -137.547 where: short stacking energy: -68.666 Base-Backbone interact. energy: -0.002 local terms energy: -74.342532 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -20.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -107.362509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.362509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.362509 (E_RNA) where: Base-Base interactions energy: -48.459 where: short stacking energy: -32.800 Base-Backbone interact. energy: -0.597 local terms energy: -58.307150 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -1.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -110.513118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.513118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.513118 (E_RNA) where: Base-Base interactions energy: -50.561 where: short stacking energy: -36.470 Base-Backbone interact. energy: -0.416 local terms energy: -59.536115 where: bonds (distance) C4'-P energy: -10.653 bonds (distance) P-C4' energy: -12.794 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -9.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -92.575504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.575504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.575504 (E_RNA) where: Base-Base interactions energy: -40.285 where: short stacking energy: -31.076 Base-Backbone interact. energy: -0.071 local terms energy: -52.219368 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -9.874 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: -3.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -83.711097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.711097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.711097 (E_RNA) where: Base-Base interactions energy: -30.420 where: short stacking energy: -21.877 Base-Backbone interact. energy: -0.132 local terms energy: -53.158682 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -11.695 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -74.946165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.946165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.946165 (E_RNA) where: Base-Base interactions energy: -37.757 where: short stacking energy: -16.413 Base-Backbone interact. energy: 2.264 local terms energy: -39.453641 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -12.129 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -2.947 tors. eta vs tors. theta energy: 1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -93.958417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.958417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.958417 (E_RNA) where: Base-Base interactions energy: -37.155 where: short stacking energy: -32.000 Base-Backbone interact. energy: -0.049 local terms energy: -56.754226 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -11.157 flat angles C4'-P-C4' energy: -10.756 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -9.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -233.107676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.107676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.107676 (E_RNA) where: Base-Base interactions energy: -150.878 where: short stacking energy: -76.755 Base-Backbone interact. energy: -0.001 local terms energy: -82.229094 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -11.724 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: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -208.093461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.093461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.093461 (E_RNA) where: Base-Base interactions energy: -132.342 where: short stacking energy: -60.496 Base-Backbone interact. energy: -0.336 local terms energy: -75.415757 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -19.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -204.640717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.640717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.640717 (E_RNA) where: Base-Base interactions energy: -138.346 where: short stacking energy: -68.882 Base-Backbone interact. energy: -0.036 local terms energy: -66.258712 where: bonds (distance) C4'-P energy: -10.435 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -11.950 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -204.620849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.620849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.620849 (E_RNA) where: Base-Base interactions energy: -134.531 where: short stacking energy: -64.077 Base-Backbone interact. energy: -0.591 local terms energy: -69.498383 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -12.231 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -19.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -101.173704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.173704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.173704 (E_RNA) where: Base-Base interactions energy: -42.725 where: short stacking energy: -22.125 Base-Backbone interact. energy: -0.848 local terms energy: -57.600401 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: -3.792 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: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -95.191900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.191900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.191900 (E_RNA) where: Base-Base interactions energy: -39.914 where: short stacking energy: -39.369 Base-Backbone interact. energy: -0.051 local terms energy: -55.227413 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -87.434663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.434663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.434663 (E_RNA) where: Base-Base interactions energy: -27.663 where: short stacking energy: -25.546 Base-Backbone interact. energy: -0.686 local terms energy: -59.085940 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -11.311 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -6.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -77.257963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.257963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.257963 (E_RNA) where: Base-Base interactions energy: -27.855 where: short stacking energy: -27.637 Base-Backbone interact. energy: -0.026 local terms energy: -49.377089 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -11.860 flat angles P-C4'-P energy: -5.632 tors. eta vs tors. theta energy: -3.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -70.242009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.242009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.242009 (E_RNA) where: Base-Base interactions energy: -27.949 where: short stacking energy: -25.561 Base-Backbone interact. energy: 1.134 local terms energy: -43.426293 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -11.356 flat angles P-C4'-P energy: -4.227 tors. eta vs tors. theta energy: 0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -84.337860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.337860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.337860 (E_RNA) where: Base-Base interactions energy: -33.331 where: short stacking energy: -28.713 Base-Backbone interact. energy: -0.015 local terms energy: -50.992326 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -10.072 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -6.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -230.525242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.525242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.525242 (E_RNA) where: Base-Base interactions energy: -152.976 where: short stacking energy: -72.315 Base-Backbone interact. energy: 0.985 local terms energy: -78.533984 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -21.186 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: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -200.258808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.258808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.258808 (E_RNA) where: Base-Base interactions energy: -127.806 where: short stacking energy: -58.656 Base-Backbone interact. energy: 0.041 local terms energy: -72.493907 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -211.465030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.465030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.465030 (E_RNA) where: Base-Base interactions energy: -141.585 where: short stacking energy: -59.196 Base-Backbone interact. energy: -0.075 local terms energy: -69.805338 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -15.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -185.340572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.340572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.340572 (E_RNA) where: Base-Base interactions energy: -121.344 where: short stacking energy: -56.618 Base-Backbone interact. energy: -0.087 local terms energy: -63.909593 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -13.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -105.607478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.607478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.607478 (E_RNA) where: Base-Base interactions energy: -56.065 where: short stacking energy: -31.539 Base-Backbone interact. energy: -0.216 local terms energy: -49.327062 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -9.242 flat angles C4'-P-C4' energy: -12.183 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -100.627641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.627641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.627641 (E_RNA) where: Base-Base interactions energy: -39.653 where: short stacking energy: -28.490 Base-Backbone interact. energy: -0.139 local terms energy: -60.836496 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -3.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -88.160304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.160304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.160304 (E_RNA) where: Base-Base interactions energy: -35.982 where: short stacking energy: -26.362 Base-Backbone interact. energy: -0.297 local terms energy: -51.881707 where: bonds (distance) C4'-P energy: -11.458 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -10.343 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -4.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -81.857913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.857913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.857913 (E_RNA) where: Base-Base interactions energy: -30.820 where: short stacking energy: -29.816 Base-Backbone interact. energy: -0.096 local terms energy: -50.941446 where: bonds (distance) C4'-P energy: -8.577 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -85.399134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.399134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.399134 (E_RNA) where: Base-Base interactions energy: -31.105 where: short stacking energy: -31.105 Base-Backbone interact. energy: -0.007 local terms energy: -54.287661 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -9.464 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -9.883 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: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -75.600755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.600755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.600755 (E_RNA) where: Base-Base interactions energy: -25.153 where: short stacking energy: -25.153 Base-Backbone interact. energy: -0.126 local terms energy: -50.321573 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: 0.945 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: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -226.464243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.464243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.464243 (E_RNA) where: Base-Base interactions energy: -149.963 where: short stacking energy: -69.819 Base-Backbone interact. energy: 0.160 local terms energy: -76.660810 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -19.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -219.295965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.295965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.295965 (E_RNA) where: Base-Base interactions energy: -139.481 where: short stacking energy: -65.183 Base-Backbone interact. energy: 0.564 local terms energy: -80.378629 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -18.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -189.185851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.185851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.185851 (E_RNA) where: Base-Base interactions energy: -120.460 where: short stacking energy: -63.982 Base-Backbone interact. energy: -0.172 local terms energy: -68.553476 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -18.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -216.193267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.193267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.193267 (E_RNA) where: Base-Base interactions energy: -143.069 where: short stacking energy: -66.250 Base-Backbone interact. energy: -0.004 local terms energy: -73.120125 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -19.122 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: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -94.875792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.875792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.875792 (E_RNA) where: Base-Base interactions energy: -34.804 where: short stacking energy: -34.804 Base-Backbone interact. energy: -0.025 local terms energy: -60.046696 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -9.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -102.754189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.754189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.754189 (E_RNA) where: Base-Base interactions energy: -49.794 where: short stacking energy: -20.420 Base-Backbone interact. energy: -0.494 local terms energy: -52.465464 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -9.254 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -2.642 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: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -91.183639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.183639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.183639 (E_RNA) where: Base-Base interactions energy: -42.850 where: short stacking energy: -17.269 Base-Backbone interact. energy: -0.253 local terms energy: -48.080990 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -7.565 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -78.750215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.750215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.750215 (E_RNA) where: Base-Base interactions energy: -25.792 where: short stacking energy: -23.272 Base-Backbone interact. energy: 0.428 local terms energy: -53.386158 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: 0.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -76.035458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.035458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.035458 (E_RNA) where: Base-Base interactions energy: -29.065 where: short stacking energy: -18.631 Base-Backbone interact. energy: -0.177 local terms energy: -46.793449 where: bonds (distance) C4'-P energy: -11.491 bonds (distance) P-C4' energy: -12.498 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: 0.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -72.028012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.028012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.028012 (E_RNA) where: Base-Base interactions energy: -26.265 where: short stacking energy: -23.043 Base-Backbone interact. energy: 0.643 local terms energy: -46.405519 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -10.477 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: 1.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -227.397756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.397756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.397756 (E_RNA) where: Base-Base interactions energy: -148.825 where: short stacking energy: -71.865 Base-Backbone interact. energy: 0.296 local terms energy: -78.868631 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -22.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -226.117863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.117863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.117863 (E_RNA) where: Base-Base interactions energy: -144.053 where: short stacking energy: -69.455 Base-Backbone interact. energy: 0.724 local terms energy: -82.789060 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -21.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -217.543575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.543575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.543575 (E_RNA) where: Base-Base interactions energy: -142.776 where: short stacking energy: -71.353 Base-Backbone interact. energy: -0.282 local terms energy: -74.486381 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -195.736330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.736330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.736330 (E_RNA) where: Base-Base interactions energy: -122.727 where: short stacking energy: -66.070 Base-Backbone interact. energy: -0.696 local terms energy: -72.313456 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -17.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -116.726133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.726133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.726133 (E_RNA) where: Base-Base interactions energy: -56.921 where: short stacking energy: -37.497 Base-Backbone interact. energy: -0.060 local terms energy: -59.744781 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -10.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -95.022214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.022214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.022214 (E_RNA) where: Base-Base interactions energy: -31.711 where: short stacking energy: -31.711 Base-Backbone interact. energy: -0.113 local terms energy: -63.198391 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -4.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -85.775722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.775722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.775722 (E_RNA) where: Base-Base interactions energy: -48.110 where: short stacking energy: -21.710 Base-Backbone interact. energy: -1.221 local terms energy: -36.445486 where: bonds (distance) C4'-P energy: -7.127 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -6.702 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -0.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -87.889924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.889924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.889924 (E_RNA) where: Base-Base interactions energy: -39.169 where: short stacking energy: -27.424 Base-Backbone interact. energy: -0.121 local terms energy: -48.600121 where: bonds (distance) C4'-P energy: -6.795 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -10.032 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -7.162 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: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -84.833237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.833237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.833237 (E_RNA) where: Base-Base interactions energy: -36.883 where: short stacking energy: -30.152 Base-Backbone interact. energy: -0.024 local terms energy: -47.926097 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -10.504 flat angles P-C4'-P energy: -4.090 tors. eta vs tors. theta energy: -3.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -71.572137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.572137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.572137 (E_RNA) where: Base-Base interactions energy: -29.501 where: short stacking energy: -19.667 Base-Backbone interact. energy: 1.061 local terms energy: -43.132095 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -9.728 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: 3.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -224.198267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.198267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.198267 (E_RNA) where: Base-Base interactions energy: -146.780 where: short stacking energy: -71.837 Base-Backbone interact. energy: -0.025 local terms energy: -77.393814 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -18.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -223.029652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.029652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.029652 (E_RNA) where: Base-Base interactions energy: -148.033 where: short stacking energy: -71.931 Base-Backbone interact. energy: -0.001 local terms energy: -74.995481 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -18.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -214.402632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.402632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.402632 (E_RNA) where: Base-Base interactions energy: -143.652 where: short stacking energy: -63.879 Base-Backbone interact. energy: -0.266 local terms energy: -70.484324 where: bonds (distance) C4'-P energy: -10.137 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -10.903 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: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -164.250565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.250565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.250565 (E_RNA) where: Base-Base interactions energy: -99.807 where: short stacking energy: -46.003 Base-Backbone interact. energy: -0.121 local terms energy: -64.322836 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -10.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -95.911543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.911543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.911543 (E_RNA) where: Base-Base interactions energy: -49.931 where: short stacking energy: -26.232 Base-Backbone interact. energy: -0.370 local terms energy: -45.610576 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -6.618 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -1.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -98.744391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.744391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.744391 (E_RNA) where: Base-Base interactions energy: -40.548 where: short stacking energy: -37.604 Base-Backbone interact. energy: -0.075 local terms energy: -58.121595 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -8.118 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: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -89.319715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.319715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.319715 (E_RNA) where: Base-Base interactions energy: -32.403 where: short stacking energy: -29.888 Base-Backbone interact. energy: -0.597 local terms energy: -56.320456 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -8.294 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -111.749071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.749071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.749071 (E_RNA) where: Base-Base interactions energy: -55.385 where: short stacking energy: -32.356 Base-Backbone interact. energy: 0.299 local terms energy: -56.662527 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -10.925 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -5.364 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: 261 Temperature: 1.300000 Total energy: -89.170753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.170753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.170753 (E_RNA) where: Base-Base interactions energy: -36.132 where: short stacking energy: -30.768 Base-Backbone interact. energy: -0.052 local terms energy: -52.986944 where: bonds (distance) C4'-P energy: -10.376 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -4.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -74.461871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.461871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.461871 (E_RNA) where: Base-Base interactions energy: -24.930 where: short stacking energy: -15.160 Base-Backbone interact. energy: 0.043 local terms energy: -49.575264 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -11.099 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -0.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -230.708839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.708839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.708839 (E_RNA) where: Base-Base interactions energy: -148.271 where: short stacking energy: -73.437 Base-Backbone interact. energy: -0.038 local terms energy: -82.400017 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -222.700340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.700340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.700340 (E_RNA) where: Base-Base interactions energy: -148.042 where: short stacking energy: -68.561 Base-Backbone interact. energy: -0.689 local terms energy: -73.969236 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -20.963 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: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -220.343784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.343784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.343784 (E_RNA) where: Base-Base interactions energy: -143.511 where: short stacking energy: -71.787 Base-Backbone interact. energy: -0.002 local terms energy: -76.830522 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -21.107 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: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -156.100189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.100189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.100189 (E_RNA) where: Base-Base interactions energy: -82.909 where: short stacking energy: -50.215 Base-Backbone interact. energy: 0.094 local terms energy: -73.284670 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -15.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -112.810521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.810521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.810521 (E_RNA) where: Base-Base interactions energy: -51.240 where: short stacking energy: -37.734 Base-Backbone interact. energy: -0.005 local terms energy: -61.565341 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -9.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -106.449883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.449883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.449883 (E_RNA) where: Base-Base interactions energy: -56.972 where: short stacking energy: -28.459 Base-Backbone interact. energy: -0.526 local terms energy: -48.952016 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -0.382 tors. eta vs tors. theta energy: -5.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -96.470002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.470002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.470002 (E_RNA) where: Base-Base interactions energy: -53.353 where: short stacking energy: -27.141 Base-Backbone interact. energy: -0.712 local terms energy: -42.404898 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -10.067 flat angles P-C4'-P energy: -2.360 tors. eta vs tors. theta energy: -3.773 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: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -84.686604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.686604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.686604 (E_RNA) where: Base-Base interactions energy: -30.782 where: short stacking energy: -30.782 Base-Backbone interact. energy: -0.118 local terms energy: -53.787143 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -0.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -79.007787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.007787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.007787 (E_RNA) where: Base-Base interactions energy: -17.998 where: short stacking energy: -17.998 Base-Backbone interact. energy: -0.196 local terms energy: -60.814025 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -1.842 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: 262 Temperature: 1.350000 Total energy: -81.172511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.172511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.172511 (E_RNA) where: Base-Base interactions energy: -32.787 where: short stacking energy: -23.182 Base-Backbone interact. energy: -0.031 local terms energy: -48.353954 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -11.296 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -226.216881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.216881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.216881 (E_RNA) where: Base-Base interactions energy: -143.074 where: short stacking energy: -70.311 Base-Backbone interact. energy: -0.025 local terms energy: -83.118238 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -20.579 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: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -226.525123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.525123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.525123 (E_RNA) where: Base-Base interactions energy: -147.600 where: short stacking energy: -68.201 Base-Backbone interact. energy: 0.247 local terms energy: -79.172027 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -10.684 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: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -220.171269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.171269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.171269 (E_RNA) where: Base-Base interactions energy: -144.152 where: short stacking energy: -66.729 Base-Backbone interact. energy: -0.029 local terms energy: -75.989962 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -20.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -111.209444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.209444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.209444 (E_RNA) where: Base-Base interactions energy: -49.672 where: short stacking energy: -38.588 Base-Backbone interact. energy: -0.002 local terms energy: -61.535742 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -9.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -146.748661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.748661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.748661 (E_RNA) where: Base-Base interactions energy: -83.467 where: short stacking energy: -42.105 Base-Backbone interact. energy: -0.606 local terms energy: -62.675737 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -10.788 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -9.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -153.081303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.081303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.081303 (E_RNA) where: Base-Base interactions energy: -97.575 where: short stacking energy: -44.194 Base-Backbone interact. energy: -0.592 local terms energy: -54.914643 where: bonds (distance) C4'-P energy: -9.087 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -7.857 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: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -80.604651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.604651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.604651 (E_RNA) where: Base-Base interactions energy: -25.618 where: short stacking energy: -22.923 Base-Backbone interact. energy: -0.483 local terms energy: -54.503327 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -80.275204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.275204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.275204 (E_RNA) where: Base-Base interactions energy: -33.504 where: short stacking energy: -27.215 Base-Backbone interact. energy: -0.227 local terms energy: -46.544901 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -8.452 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: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -78.108720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.108720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.108720 (E_RNA) where: Base-Base interactions energy: -27.054 where: short stacking energy: -27.054 Base-Backbone interact. energy: 1.704 local terms energy: -52.758342 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -1.485 tors. eta vs tors. theta energy: -4.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -76.591597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.591597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.591597 (E_RNA) where: Base-Base interactions energy: -33.512 where: short stacking energy: -18.512 Base-Backbone interact. energy: -0.300 local terms energy: -42.778950 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -10.046 flat angles C4'-P-C4' energy: -11.588 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: 0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -227.157296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.157296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.157296 (E_RNA) where: Base-Base interactions energy: -147.675 where: short stacking energy: -72.981 Base-Backbone interact. energy: -0.290 local terms energy: -79.192151 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -229.461618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.461618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.461618 (E_RNA) where: Base-Base interactions energy: -153.578 where: short stacking energy: -73.017 Base-Backbone interact. energy: -1.054 local terms energy: -74.828938 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -12.328 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: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -222.231126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.231126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.231126 (E_RNA) where: Base-Base interactions energy: -145.514 where: short stacking energy: -69.756 Base-Backbone interact. energy: -0.012 local terms energy: -76.704820 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -21.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -114.059566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.059566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.059566 (E_RNA) where: Base-Base interactions energy: -48.889 where: short stacking energy: -48.889 Base-Backbone interact. energy: -0.003 local terms energy: -65.167179 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -146.166305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.166305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.166305 (E_RNA) where: Base-Base interactions energy: -89.943 where: short stacking energy: -34.308 Base-Backbone interact. energy: -1.248 local terms energy: -54.974956 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -4.907 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -170.329926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.329926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.329926 (E_RNA) where: Base-Base interactions energy: -109.758 where: short stacking energy: -49.581 Base-Backbone interact. energy: -0.140 local terms energy: -60.431996 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -11.019 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -12.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -91.688042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.688042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.688042 (E_RNA) where: Base-Base interactions energy: -47.596 where: short stacking energy: -39.737 Base-Backbone interact. energy: -0.115 local terms energy: -43.977028 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -4.724 tors. eta vs tors. theta energy: -5.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -80.908135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.908135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.908135 (E_RNA) where: Base-Base interactions energy: -28.774 where: short stacking energy: -24.044 Base-Backbone interact. energy: -0.138 local terms energy: -51.995646 where: bonds (distance) C4'-P energy: -10.484 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -0.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -76.882009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.882009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.882009 (E_RNA) where: Base-Base interactions energy: -25.779 where: short stacking energy: -25.779 Base-Backbone interact. energy: -0.075 local terms energy: -51.027464 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -12.878 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -6.532 tors. eta vs tors. theta energy: -4.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -69.670984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.670984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.670984 (E_RNA) where: Base-Base interactions energy: -27.734 where: short stacking energy: -27.348 Base-Backbone interact. energy: -0.170 local terms energy: -41.767631 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -12.348 flat angles C4'-P-C4' energy: -11.075 flat angles P-C4'-P energy: -7.714 tors. eta vs tors. theta energy: -0.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -233.307777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.307777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.307777 (E_RNA) where: Base-Base interactions energy: -150.104 where: short stacking energy: -72.370 Base-Backbone interact. energy: -0.001 local terms energy: -83.203190 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -22.354 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: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -223.186674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.186674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.186674 (E_RNA) where: Base-Base interactions energy: -146.931 where: short stacking energy: -66.402 Base-Backbone interact. energy: -0.000 local terms energy: -76.255430 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -223.212221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.212221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.212221 (E_RNA) where: Base-Base interactions energy: -147.133 where: short stacking energy: -70.778 Base-Backbone interact. energy: -0.058 local terms energy: -76.021889 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -20.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -175.315641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.315641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.315641 (E_RNA) where: Base-Base interactions energy: -103.064 where: short stacking energy: -47.737 Base-Backbone interact. energy: 0.513 local terms energy: -72.763765 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -17.986 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: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -105.798576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.798576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.798576 (E_RNA) where: Base-Base interactions energy: -44.362 where: short stacking energy: -42.595 Base-Backbone interact. energy: -0.006 local terms energy: -61.430602 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -10.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -172.287600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.287600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.287600 (E_RNA) where: Base-Base interactions energy: -106.971 where: short stacking energy: -52.213 Base-Backbone interact. energy: -0.302 local terms energy: -65.014413 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -10.037 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -100.774369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.774369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.774369 (E_RNA) where: Base-Base interactions energy: -48.988 where: short stacking energy: -28.538 Base-Backbone interact. energy: 1.199 local terms energy: -52.985279 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -8.697 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -5.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -83.588248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.588248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.588248 (E_RNA) where: Base-Base interactions energy: -36.798 where: short stacking energy: -21.309 Base-Backbone interact. energy: -0.161 local terms energy: -46.629536 where: bonds (distance) C4'-P energy: -10.794 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -78.720705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.720705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.720705 (E_RNA) where: Base-Base interactions energy: -43.144 where: short stacking energy: -23.485 Base-Backbone interact. energy: -0.116 local terms energy: -35.461036 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -10.866 flat angles C4'-P-C4' energy: -10.211 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: 3.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -78.507882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.507882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.507882 (E_RNA) where: Base-Base interactions energy: -22.296 where: short stacking energy: -19.677 Base-Backbone interact. energy: -0.193 local terms energy: -56.019290 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -11.037 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: 1.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -235.028483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.028483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.028483 (E_RNA) where: Base-Base interactions energy: -154.268 where: short stacking energy: -75.121 Base-Backbone interact. energy: -1.183 local terms energy: -79.578098 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -218.754461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.754461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.754461 (E_RNA) where: Base-Base interactions energy: -138.524 where: short stacking energy: -72.103 Base-Backbone interact. energy: -0.043 local terms energy: -80.187625 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -217.329773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.329773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.329773 (E_RNA) where: Base-Base interactions energy: -136.014 where: short stacking energy: -66.624 Base-Backbone interact. energy: -0.014 local terms energy: -81.301683 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -19.950 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: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -190.848949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.848949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.848949 (E_RNA) where: Base-Base interactions energy: -115.309 where: short stacking energy: -61.249 Base-Backbone interact. energy: -0.004 local terms energy: -75.535692 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -20.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -165.204209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.204209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.204209 (E_RNA) where: Base-Base interactions energy: -100.291 where: short stacking energy: -50.387 Base-Backbone interact. energy: -0.044 local terms energy: -64.868643 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -5.526 tors. eta vs tors. theta energy: -14.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -99.677111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.677111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.677111 (E_RNA) where: Base-Base interactions energy: -48.857 where: short stacking energy: -37.123 Base-Backbone interact. energy: -0.112 local terms energy: -50.707902 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -9.311 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -88.476364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.476364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.476364 (E_RNA) where: Base-Base interactions energy: -38.491 where: short stacking energy: -30.476 Base-Backbone interact. energy: 0.126 local terms energy: -50.111426 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -9.205 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -4.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -82.992106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.992106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.992106 (E_RNA) where: Base-Base interactions energy: -30.693 where: short stacking energy: -28.990 Base-Backbone interact. energy: -0.340 local terms energy: -51.958924 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -12.447 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -98.026768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.026768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.026768 (E_RNA) where: Base-Base interactions energy: -45.056 where: short stacking energy: -42.092 Base-Backbone interact. energy: -0.051 local terms energy: -52.920148 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -4.801 tors. eta vs tors. theta energy: -8.936 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: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -76.596925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.596925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.596925 (E_RNA) where: Base-Base interactions energy: -27.858 where: short stacking energy: -27.858 Base-Backbone interact. energy: -0.073 local terms energy: -48.665546 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -12.329 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -6.475 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: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -227.329258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.329258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.329258 (E_RNA) where: Base-Base interactions energy: -152.863 where: short stacking energy: -75.504 Base-Backbone interact. energy: -0.002 local terms energy: -74.463871 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -12.241 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -19.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -230.252587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.252587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.252587 (E_RNA) where: Base-Base interactions energy: -150.465 where: short stacking energy: -71.693 Base-Backbone interact. energy: -0.001 local terms energy: -79.787230 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -217.469828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.469828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.469828 (E_RNA) where: Base-Base interactions energy: -139.693 where: short stacking energy: -70.953 Base-Backbone interact. energy: -0.099 local terms energy: -77.678042 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -190.174460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.174460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.174460 (E_RNA) where: Base-Base interactions energy: -116.797 where: short stacking energy: -63.351 Base-Backbone interact. energy: 0.670 local terms energy: -74.046707 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -12.238 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -169.464091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.464091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.464091 (E_RNA) where: Base-Base interactions energy: -101.575 where: short stacking energy: -48.050 Base-Backbone interact. energy: -0.090 local terms energy: -67.798237 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -12.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -92.255145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.255145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.255145 (E_RNA) where: Base-Base interactions energy: -32.819 where: short stacking energy: -21.283 Base-Backbone interact. energy: -0.081 local terms energy: -59.355105 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -8.988 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: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -96.327869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.327869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.327869 (E_RNA) where: Base-Base interactions energy: -39.674 where: short stacking energy: -34.010 Base-Backbone interact. energy: -0.339 local terms energy: -56.315195 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -7.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -107.698437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.698437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.698437 (E_RNA) where: Base-Base interactions energy: -48.903 where: short stacking energy: -34.774 Base-Backbone interact. energy: -0.307 local terms energy: -58.487665 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -11.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -84.533831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.533831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.533831 (E_RNA) where: Base-Base interactions energy: -29.484 where: short stacking energy: -24.392 Base-Backbone interact. energy: -0.101 local terms energy: -54.949122 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -12.500 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -2.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -80.868547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.868547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.868547 (E_RNA) where: Base-Base interactions energy: -31.838 where: short stacking energy: -22.461 Base-Backbone interact. energy: 0.919 local terms energy: -49.949825 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -10.899 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -0.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -226.312099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.312099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.312099 (E_RNA) where: Base-Base interactions energy: -143.852 where: short stacking energy: -71.003 Base-Backbone interact. energy: -0.044 local terms energy: -82.416754 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -19.368 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: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -228.441714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.441714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.441714 (E_RNA) where: Base-Base interactions energy: -150.449 where: short stacking energy: -76.248 Base-Backbone interact. energy: -0.018 local terms energy: -77.974141 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -223.306961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.306961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.306961 (E_RNA) where: Base-Base interactions energy: -147.990 where: short stacking energy: -70.459 Base-Backbone interact. energy: -0.747 local terms energy: -74.570476 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -22.948 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: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -180.350559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.350559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.350559 (E_RNA) where: Base-Base interactions energy: -121.201 where: short stacking energy: -50.666 Base-Backbone interact. energy: -0.685 local terms energy: -58.464735 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -9.267 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -13.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -108.989984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.989984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.989984 (E_RNA) where: Base-Base interactions energy: -49.201 where: short stacking energy: -39.300 Base-Backbone interact. energy: -0.195 local terms energy: -59.593860 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -10.623 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: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -168.108996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.108996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.108996 (E_RNA) where: Base-Base interactions energy: -103.501 where: short stacking energy: -45.012 Base-Backbone interact. energy: -0.215 local terms energy: -64.392857 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -12.506 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -11.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -93.867281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.867281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.867281 (E_RNA) where: Base-Base interactions energy: -40.721 where: short stacking energy: -40.547 Base-Backbone interact. energy: -0.017 local terms energy: -53.129493 where: bonds (distance) C4'-P energy: -11.019 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -6.334 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: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -80.729759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.729759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.729759 (E_RNA) where: Base-Base interactions energy: -29.910 where: short stacking energy: -29.910 Base-Backbone interact. energy: -0.032 local terms energy: -50.787377 where: bonds (distance) C4'-P energy: -10.666 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -6.889 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: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -68.968211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.968211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.968211 (E_RNA) where: Base-Base interactions energy: -27.612 where: short stacking energy: -19.535 Base-Backbone interact. energy: -0.125 local terms energy: -41.230640 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -11.076 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: 5.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -84.566136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.566136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.566136 (E_RNA) where: Base-Base interactions energy: -45.664 where: short stacking energy: -33.106 Base-Backbone interact. energy: -0.493 local terms energy: -38.409299 where: bonds (distance) C4'-P energy: -8.920 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -9.405 flat angles P-C4'-P energy: -0.076 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -230.555455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.555455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.555455 (E_RNA) where: Base-Base interactions energy: -149.972 where: short stacking energy: -79.798 Base-Backbone interact. energy: -0.016 local terms energy: -80.567145 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -24.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -219.160805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.160805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.160805 (E_RNA) where: Base-Base interactions energy: -141.195 where: short stacking energy: -71.377 Base-Backbone interact. energy: 0.103 local terms energy: -78.068863 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -22.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -218.850948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.850948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.850948 (E_RNA) where: Base-Base interactions energy: -147.124 where: short stacking energy: -69.357 Base-Backbone interact. energy: -0.000 local terms energy: -71.727023 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -20.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -175.873786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.873786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.873786 (E_RNA) where: Base-Base interactions energy: -108.949 where: short stacking energy: -57.512 Base-Backbone interact. energy: -0.002 local terms energy: -66.923313 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -12.603 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -14.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -138.759657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.759657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.759657 (E_RNA) where: Base-Base interactions energy: -85.991 where: short stacking energy: -30.668 Base-Backbone interact. energy: -0.452 local terms energy: -52.316296 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -6.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -158.197683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.197683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.197683 (E_RNA) where: Base-Base interactions energy: -98.836 where: short stacking energy: -52.762 Base-Backbone interact. energy: 0.390 local terms energy: -59.751727 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -9.405 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -14.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -87.133939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.133939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.133939 (E_RNA) where: Base-Base interactions energy: -34.261 where: short stacking energy: -29.262 Base-Backbone interact. energy: -0.002 local terms energy: -52.870806 where: bonds (distance) C4'-P energy: -7.492 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -8.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -83.487037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.487037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.487037 (E_RNA) where: Base-Base interactions energy: -31.534 where: short stacking energy: -31.534 Base-Backbone interact. energy: -0.093 local terms energy: -51.859701 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -8.438 flat angles P-C4'-P energy: -7.098 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -82.911242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.911242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.911242 (E_RNA) where: Base-Base interactions energy: -28.798 where: short stacking energy: -28.798 Base-Backbone interact. energy: -0.047 local terms energy: -54.066821 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -10.351 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -78.180793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.180793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.180793 (E_RNA) where: Base-Base interactions energy: -30.247 where: short stacking energy: -18.829 Base-Backbone interact. energy: 0.979 local terms energy: -48.913637 where: bonds (distance) C4'-P energy: -11.052 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -1.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -224.993906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.993906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.993906 (E_RNA) where: Base-Base interactions energy: -143.409 where: short stacking energy: -71.679 Base-Backbone interact. energy: -0.237 local terms energy: -81.347992 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -11.471 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -21.818 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: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -227.674259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.674259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.674259 (E_RNA) where: Base-Base interactions energy: -148.920 where: short stacking energy: -79.572 Base-Backbone interact. energy: 0.059 local terms energy: -78.813068 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -20.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -191.179876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.179876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.179876 (E_RNA) where: Base-Base interactions energy: -114.389 where: short stacking energy: -57.645 Base-Backbone interact. energy: -0.177 local terms energy: -76.613932 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -9.704 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: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -198.736078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.736078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.736078 (E_RNA) where: Base-Base interactions energy: -136.272 where: short stacking energy: -62.037 Base-Backbone interact. energy: -0.004 local terms energy: -62.459579 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -11.675 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -16.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -125.931984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.931984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.931984 (E_RNA) where: Base-Base interactions energy: -65.709 where: short stacking energy: -38.111 Base-Backbone interact. energy: -0.405 local terms energy: -59.817881 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -4.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -140.367174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.367174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.367174 (E_RNA) where: Base-Base interactions energy: -85.549 where: short stacking energy: -36.373 Base-Backbone interact. energy: -0.204 local terms energy: -54.613832 where: bonds (distance) C4'-P energy: -9.620 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -95.818093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.818093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.818093 (E_RNA) where: Base-Base interactions energy: -43.424 where: short stacking energy: -27.673 Base-Backbone interact. energy: -0.026 local terms energy: -52.368160 where: bonds (distance) C4'-P energy: -10.711 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -4.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -87.791381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.791381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.791381 (E_RNA) where: Base-Base interactions energy: -36.517 where: short stacking energy: -28.046 Base-Backbone interact. energy: -0.167 local terms energy: -51.107809 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -4.393 tors. eta vs tors. theta energy: -5.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -73.809713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.809713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.809713 (E_RNA) where: Base-Base interactions energy: -31.644 where: short stacking energy: -29.719 Base-Backbone interact. energy: -0.048 local terms energy: -42.118179 where: bonds (distance) C4'-P energy: -7.934 bonds (distance) P-C4' energy: -11.408 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -80.123078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.123078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.123078 (E_RNA) where: Base-Base interactions energy: -29.422 where: short stacking energy: -27.163 Base-Backbone interact. energy: -0.164 local terms energy: -50.536967 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -231.247290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.247290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.247290 (E_RNA) where: Base-Base interactions energy: -149.439 where: short stacking energy: -74.531 Base-Backbone interact. energy: 0.260 local terms energy: -82.067740 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -12.203 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: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -227.182419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.182419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.182419 (E_RNA) where: Base-Base interactions energy: -152.532 where: short stacking energy: -76.467 Base-Backbone interact. energy: -0.342 local terms energy: -74.308615 where: bonds (distance) C4'-P energy: -11.834 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -20.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -193.413696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.413696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.413696 (E_RNA) where: Base-Base interactions energy: -119.765 where: short stacking energy: -60.045 Base-Backbone interact. energy: -0.177 local terms energy: -73.471815 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -213.617824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.617824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.617824 (E_RNA) where: Base-Base interactions energy: -140.419 where: short stacking energy: -72.842 Base-Backbone interact. energy: -0.009 local terms energy: -73.190207 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -11.926 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -114.973781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.973781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.973781 (E_RNA) where: Base-Base interactions energy: -58.608 where: short stacking energy: -34.177 Base-Backbone interact. energy: -0.260 local terms energy: -56.105542 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -5.377 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: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -142.408310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.408310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.408310 (E_RNA) where: Base-Base interactions energy: -83.593 where: short stacking energy: -43.918 Base-Backbone interact. energy: 0.498 local terms energy: -59.313371 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -10.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -85.685178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.685178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.685178 (E_RNA) where: Base-Base interactions energy: -36.308 where: short stacking energy: -34.634 Base-Backbone interact. energy: -0.664 local terms energy: -48.712616 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -11.433 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -4.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -110.281711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.281711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.281711 (E_RNA) where: Base-Base interactions energy: -63.181 where: short stacking energy: -33.683 Base-Backbone interact. energy: -0.345 local terms energy: -46.756003 where: bonds (distance) C4'-P energy: -6.035 bonds (distance) P-C4' energy: -10.387 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -7.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -78.696253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.696253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.696253 (E_RNA) where: Base-Base interactions energy: -33.109 where: short stacking energy: -32.891 Base-Backbone interact. energy: -0.106 local terms energy: -45.481562 where: bonds (distance) C4'-P energy: -10.592 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -6.119 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: -9.904 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: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -79.800138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.800138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.800138 (E_RNA) where: Base-Base interactions energy: -34.699 where: short stacking energy: -26.079 Base-Backbone interact. energy: -0.967 local terms energy: -44.133878 where: bonds (distance) C4'-P energy: -10.260 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -10.406 flat angles P-C4'-P energy: -5.222 tors. eta vs tors. theta energy: -3.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -235.535075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.535075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.535075 (E_RNA) where: Base-Base interactions energy: -153.649 where: short stacking energy: -72.622 Base-Backbone interact. energy: -0.457 local terms energy: -81.428976 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -12.412 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: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -225.959831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.959831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.959831 (E_RNA) where: Base-Base interactions energy: -150.804 where: short stacking energy: -74.344 Base-Backbone interact. energy: -0.012 local terms energy: -75.144202 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -20.665 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: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -217.840355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.840355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.840355 (E_RNA) where: Base-Base interactions energy: -141.391 where: short stacking energy: -71.581 Base-Backbone interact. energy: -0.002 local terms energy: -76.447474 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -21.171 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: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -175.648000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.648000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.648000 (E_RNA) where: Base-Base interactions energy: -101.603 where: short stacking energy: -56.036 Base-Backbone interact. energy: -0.467 local terms energy: -73.578383 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -16.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -172.895261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.895261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.895261 (E_RNA) where: Base-Base interactions energy: -112.700 where: short stacking energy: -46.715 Base-Backbone interact. energy: -0.176 local terms energy: -60.020096 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -12.483 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -11.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -101.087962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.087962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.087962 (E_RNA) where: Base-Base interactions energy: -49.569 where: short stacking energy: -36.160 Base-Backbone interact. energy: -0.140 local terms energy: -51.378658 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -10.927 flat angles P-C4'-P energy: -4.299 tors. eta vs tors. theta energy: -6.954 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: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -88.656411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.656411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.656411 (E_RNA) where: Base-Base interactions energy: -31.443 where: short stacking energy: -31.220 Base-Backbone interact. energy: -0.014 local terms energy: -57.199130 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -13.255 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -7.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -82.065362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.065362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.065362 (E_RNA) where: Base-Base interactions energy: -34.301 where: short stacking energy: -34.301 Base-Backbone interact. energy: -0.113 local terms energy: -47.651618 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -1.667 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -74.709958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.709958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.709958 (E_RNA) where: Base-Base interactions energy: -26.485 where: short stacking energy: -26.399 Base-Backbone interact. energy: -0.306 local terms energy: -47.919366 where: bonds (distance) C4'-P energy: -11.249 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: 1.777 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: 272 Temperature: 1.350000 Total energy: -73.369780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.369780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.369780 (E_RNA) where: Base-Base interactions energy: -24.170 where: short stacking energy: -21.244 Base-Backbone interact. energy: -0.078 local terms energy: -49.121858 where: bonds (distance) C4'-P energy: -6.033 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -9.259 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -6.634 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: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -230.263005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.263005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.263005 (E_RNA) where: Base-Base interactions energy: -147.596 where: short stacking energy: -64.419 Base-Backbone interact. energy: -0.382 local terms energy: -82.285320 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -12.525 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: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -213.268261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.268261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.268261 (E_RNA) where: Base-Base interactions energy: -135.199 where: short stacking energy: -67.428 Base-Backbone interact. energy: -0.001 local terms energy: -78.068132 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -21.981 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: 273 Temperature: 1.000000 Total energy: -220.019050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.019050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.019050 (E_RNA) where: Base-Base interactions energy: -138.680 where: short stacking energy: -66.140 Base-Backbone interact. energy: -1.141 local terms energy: -80.198126 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -19.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -174.865700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.865700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.865700 (E_RNA) where: Base-Base interactions energy: -107.406 where: short stacking energy: -49.850 Base-Backbone interact. energy: -0.336 local terms energy: -67.123231 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -12.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -170.127995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.127995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.127995 (E_RNA) where: Base-Base interactions energy: -111.254 where: short stacking energy: -51.383 Base-Backbone interact. energy: 1.017 local terms energy: -59.890941 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -11.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -100.633480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.633480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.633480 (E_RNA) where: Base-Base interactions energy: -41.751 where: short stacking energy: -36.032 Base-Backbone interact. energy: -0.038 local terms energy: -58.844502 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -92.013757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.013757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.013757 (E_RNA) where: Base-Base interactions energy: -40.464 where: short stacking energy: -33.425 Base-Backbone interact. energy: -0.138 local terms energy: -51.411430 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -8.143 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -7.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -81.082722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.082722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.082722 (E_RNA) where: Base-Base interactions energy: -29.222 where: short stacking energy: -29.099 Base-Backbone interact. energy: -0.136 local terms energy: -51.724831 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -1.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -74.017384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.017384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.017384 (E_RNA) where: Base-Base interactions energy: -29.735 where: short stacking energy: -28.232 Base-Backbone interact. energy: 0.160 local terms energy: -44.442729 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -9.206 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -0.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -77.233955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.233955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.233955 (E_RNA) where: Base-Base interactions energy: -26.150 where: short stacking energy: -25.656 Base-Backbone interact. energy: -0.064 local terms energy: -51.020582 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -0.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -227.401330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.401330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.401330 (E_RNA) where: Base-Base interactions energy: -147.871 where: short stacking energy: -71.406 Base-Backbone interact. energy: -0.004 local terms energy: -79.527025 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -19.868 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: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -221.700955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.700955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.700955 (E_RNA) where: Base-Base interactions energy: -140.405 where: short stacking energy: -67.352 Base-Backbone interact. energy: -0.002 local terms energy: -81.294527 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -221.979158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.979158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.979158 (E_RNA) where: Base-Base interactions energy: -146.747 where: short stacking energy: -72.681 Base-Backbone interact. energy: -1.018 local terms energy: -74.214400 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -20.825 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: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -178.250230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.250230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.250230 (E_RNA) where: Base-Base interactions energy: -110.283 where: short stacking energy: -58.150 Base-Backbone interact. energy: -0.061 local terms energy: -67.905981 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -10.853 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: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -169.683063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.683063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.683063 (E_RNA) where: Base-Base interactions energy: -106.995 where: short stacking energy: -44.838 Base-Backbone interact. energy: -0.237 local terms energy: -62.451168 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -10.426 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -9.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -114.454429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.454429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.454429 (E_RNA) where: Base-Base interactions energy: -56.247 where: short stacking energy: -29.905 Base-Backbone interact. energy: -0.331 local terms energy: -57.876427 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -10.820 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -89.651246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.651246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.651246 (E_RNA) where: Base-Base interactions energy: -41.571 where: short stacking energy: -23.590 Base-Backbone interact. energy: -0.141 local terms energy: -47.939141 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -3.194 tors. eta vs tors. theta energy: -0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -75.601562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.601562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.601562 (E_RNA) where: Base-Base interactions energy: -25.207 where: short stacking energy: -23.434 Base-Backbone interact. energy: -0.963 local terms energy: -49.430880 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -10.246 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -71.034424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.034424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.034424 (E_RNA) where: Base-Base interactions energy: -26.081 where: short stacking energy: -19.013 Base-Backbone interact. energy: -0.321 local terms energy: -44.632923 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -10.536 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: 1.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -71.633533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.633533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.633533 (E_RNA) where: Base-Base interactions energy: -21.872 where: short stacking energy: -21.872 Base-Backbone interact. energy: -0.398 local terms energy: -49.363870 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -11.068 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -2.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -226.599947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.599947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.599947 (E_RNA) where: Base-Base interactions energy: -146.298 where: short stacking energy: -71.725 Base-Backbone interact. energy: -0.044 local terms energy: -80.257883 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -221.271977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.271977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.271977 (E_RNA) where: Base-Base interactions energy: -150.516 where: short stacking energy: -72.184 Base-Backbone interact. energy: -0.002 local terms energy: -70.754544 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -13.882 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -21.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -215.400531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.400531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.400531 (E_RNA) where: Base-Base interactions energy: -147.392 where: short stacking energy: -70.844 Base-Backbone interact. energy: -0.011 local terms energy: -67.997678 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -182.490848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.490848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.490848 (E_RNA) where: Base-Base interactions energy: -114.857 where: short stacking energy: -59.069 Base-Backbone interact. energy: -0.036 local terms energy: -67.597770 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -16.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -175.579026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.579026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.579026 (E_RNA) where: Base-Base interactions energy: -106.622 where: short stacking energy: -52.560 Base-Backbone interact. energy: -0.145 local terms energy: -68.811666 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -11.201 flat angles P-C4'-P energy: -11.000 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: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -95.230103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.230103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.230103 (E_RNA) where: Base-Base interactions energy: -41.998 where: short stacking energy: -36.320 Base-Backbone interact. energy: -0.364 local terms energy: -52.867364 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -82.626245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.626245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.626245 (E_RNA) where: Base-Base interactions energy: -25.628 where: short stacking energy: -25.628 Base-Backbone interact. energy: -0.094 local terms energy: -56.904345 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -80.992270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.992270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.992270 (E_RNA) where: Base-Base interactions energy: -25.011 where: short stacking energy: -24.248 Base-Backbone interact. energy: 0.204 local terms energy: -56.185242 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -74.807094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.807094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.807094 (E_RNA) where: Base-Base interactions energy: -39.914 where: short stacking energy: -38.760 Base-Backbone interact. energy: -0.054 local terms energy: -34.839459 where: bonds (distance) C4'-P energy: -8.817 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -6.580 flat angles P-C4'-P energy: -0.725 tors. eta vs tors. theta energy: -3.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -76.349613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.349613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.349613 (E_RNA) where: Base-Base interactions energy: -38.662 where: short stacking energy: -11.042 Base-Backbone interact. energy: -0.700 local terms energy: -36.987255 where: bonds (distance) C4'-P energy: -10.894 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -5.348 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: 1.466 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: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -227.676659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.676659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.676659 (E_RNA) where: Base-Base interactions energy: -143.573 where: short stacking energy: -65.547 Base-Backbone interact. energy: -0.000 local terms energy: -84.103743 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -22.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -225.008292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.008292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.008292 (E_RNA) where: Base-Base interactions energy: -150.077 where: short stacking energy: -73.460 Base-Backbone interact. energy: -0.053 local terms energy: -74.878189 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -19.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -230.375603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.375603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.375603 (E_RNA) where: Base-Base interactions energy: -148.031 where: short stacking energy: -66.721 Base-Backbone interact. energy: -0.157 local terms energy: -82.187640 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -22.193 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: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -163.688963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.688963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.688963 (E_RNA) where: Base-Base interactions energy: -102.249 where: short stacking energy: -48.841 Base-Backbone interact. energy: -0.191 local terms energy: -61.248653 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -12.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -161.664137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.664137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.664137 (E_RNA) where: Base-Base interactions energy: -94.843 where: short stacking energy: -48.345 Base-Backbone interact. energy: 1.386 local terms energy: -68.207456 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -13.435 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: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -111.671495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.671495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.671495 (E_RNA) where: Base-Base interactions energy: -59.995 where: short stacking energy: -21.994 Base-Backbone interact. energy: -0.706 local terms energy: -50.970613 where: bonds (distance) C4'-P energy: -10.804 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -3.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -81.722530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.722530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.722530 (E_RNA) where: Base-Base interactions energy: -38.824 where: short stacking energy: -35.784 Base-Backbone interact. energy: -0.088 local terms energy: -42.810572 where: bonds (distance) C4'-P energy: -10.663 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -11.094 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: 0.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -85.598785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.598785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.598785 (E_RNA) where: Base-Base interactions energy: -31.616 where: short stacking energy: -30.598 Base-Backbone interact. energy: 0.137 local terms energy: -54.120541 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -4.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -79.553342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.553342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.553342 (E_RNA) where: Base-Base interactions energy: -31.610 where: short stacking energy: -31.597 Base-Backbone interact. energy: 0.570 local terms energy: -48.513463 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: 1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -86.219032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.219032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.219032 (E_RNA) where: Base-Base interactions energy: -37.086 where: short stacking energy: -37.086 Base-Backbone interact. energy: -0.015 local terms energy: -49.117770 where: bonds (distance) C4'-P energy: -7.578 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -8.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -230.083564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.083564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.083564 (E_RNA) where: Base-Base interactions energy: -150.074 where: short stacking energy: -71.944 Base-Backbone interact. energy: -0.000 local terms energy: -80.009043 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -12.920 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: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -228.432099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.432099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.432099 (E_RNA) where: Base-Base interactions energy: -151.077 where: short stacking energy: -75.164 Base-Backbone interact. energy: -0.003 local terms energy: -77.351856 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -19.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -201.993287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.993287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.993287 (E_RNA) where: Base-Base interactions energy: -133.963 where: short stacking energy: -60.628 Base-Backbone interact. energy: 0.263 local terms energy: -68.292945 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -10.642 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -16.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -181.458389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.458389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.458389 (E_RNA) where: Base-Base interactions energy: -114.487 where: short stacking energy: -61.233 Base-Backbone interact. energy: -0.053 local terms energy: -66.918966 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -11.425 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -16.335 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: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -159.160678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.160678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.160678 (E_RNA) where: Base-Base interactions energy: -99.973 where: short stacking energy: -49.911 Base-Backbone interact. energy: -0.151 local terms energy: -59.036574 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -10.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -93.170968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.170968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.170968 (E_RNA) where: Base-Base interactions energy: -34.715 where: short stacking energy: -34.521 Base-Backbone interact. energy: -0.026 local terms energy: -58.429935 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -9.871 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -8.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -100.710464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.710464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.710464 (E_RNA) where: Base-Base interactions energy: -40.313 where: short stacking energy: -40.202 Base-Backbone interact. energy: -0.140 local terms energy: -60.256893 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -7.869 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: 277 Temperature: 1.250000 Total energy: -73.525902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.525902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.525902 (E_RNA) where: Base-Base interactions energy: -24.336 where: short stacking energy: -23.185 Base-Backbone interact. energy: 0.574 local terms energy: -49.764320 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -70.097757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.097757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.097757 (E_RNA) where: Base-Base interactions energy: -28.309 where: short stacking energy: -23.901 Base-Backbone interact. energy: -0.186 local terms energy: -41.603105 where: bonds (distance) C4'-P energy: -9.164 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -5.262 tors. eta vs tors. theta energy: 2.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -74.135292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.135292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.135292 (E_RNA) where: Base-Base interactions energy: -17.922 where: short stacking energy: -17.922 Base-Backbone interact. energy: -0.030 local terms energy: -56.183019 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -7.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -227.229953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.229953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.229953 (E_RNA) where: Base-Base interactions energy: -145.811 where: short stacking energy: -70.932 Base-Backbone interact. energy: 0.042 local terms energy: -81.460775 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -220.096845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.096845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.096845 (E_RNA) where: Base-Base interactions energy: -142.918 where: short stacking energy: -71.767 Base-Backbone interact. energy: -0.001 local terms energy: -77.177824 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -19.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -214.136217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.136217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.136217 (E_RNA) where: Base-Base interactions energy: -137.869 where: short stacking energy: -66.921 Base-Backbone interact. energy: -0.002 local terms energy: -76.265039 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -20.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -175.475930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.475930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.475930 (E_RNA) where: Base-Base interactions energy: -109.361 where: short stacking energy: -47.146 Base-Backbone interact. energy: -0.957 local terms energy: -65.158669 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -11.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -170.131737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.131737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.131737 (E_RNA) where: Base-Base interactions energy: -105.650 where: short stacking energy: -50.524 Base-Backbone interact. energy: 0.085 local terms energy: -64.566526 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -14.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -98.598897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.598897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.598897 (E_RNA) where: Base-Base interactions energy: -39.654 where: short stacking energy: -37.657 Base-Backbone interact. energy: -0.021 local terms energy: -58.923790 where: bonds (distance) C4'-P energy: -9.491 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -9.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -83.564716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.564716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.564716 (E_RNA) where: Base-Base interactions energy: -32.245 where: short stacking energy: -32.214 Base-Backbone interact. energy: 0.595 local terms energy: -51.914920 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: 3.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -100.190122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.190122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.190122 (E_RNA) where: Base-Base interactions energy: -56.924 where: short stacking energy: -31.744 Base-Backbone interact. energy: -0.120 local terms energy: -43.146100 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -6.283 flat angles P-C4'-P energy: -4.529 tors. eta vs tors. theta energy: -3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -72.824524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.824524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.824524 (E_RNA) where: Base-Base interactions energy: -27.853 where: short stacking energy: -26.650 Base-Backbone interact. energy: -0.219 local terms energy: -44.751713 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -6.814 flat angles P-C4'-P energy: -2.956 tors. eta vs tors. theta energy: -5.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -67.708675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.708675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.708675 (E_RNA) where: Base-Base interactions energy: -19.368 where: short stacking energy: -14.529 Base-Backbone interact. energy: -0.619 local terms energy: -47.721999 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -8.266 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -223.022769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.022769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.022769 (E_RNA) where: Base-Base interactions energy: -144.284 where: short stacking energy: -67.110 Base-Backbone interact. energy: -0.304 local terms energy: -78.434568 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -218.574181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.574181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.574181 (E_RNA) where: Base-Base interactions energy: -146.878 where: short stacking energy: -70.529 Base-Backbone interact. energy: -0.358 local terms energy: -71.337427 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -218.154052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.154052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.154052 (E_RNA) where: Base-Base interactions energy: -139.241 where: short stacking energy: -65.632 Base-Backbone interact. energy: -0.001 local terms energy: -78.911822 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -176.321342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.321342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.321342 (E_RNA) where: Base-Base interactions energy: -117.811 where: short stacking energy: -48.680 Base-Backbone interact. energy: -0.171 local terms energy: -58.339425 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -9.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -171.421400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.421400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.421400 (E_RNA) where: Base-Base interactions energy: -109.758 where: short stacking energy: -54.264 Base-Backbone interact. energy: -0.188 local terms energy: -61.475797 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -10.995 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -16.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -124.574739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.574739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.574739 (E_RNA) where: Base-Base interactions energy: -71.807 where: short stacking energy: -37.488 Base-Backbone interact. energy: -1.351 local terms energy: -51.416413 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -11.421 flat angles C4'-P-C4' energy: -9.852 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -7.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -97.177833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.177833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.177833 (E_RNA) where: Base-Base interactions energy: -38.900 where: short stacking energy: -36.803 Base-Backbone interact. energy: -0.011 local terms energy: -58.266711 where: bonds (distance) C4'-P energy: -9.142 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -9.349 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: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -97.446858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.446858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.446858 (E_RNA) where: Base-Base interactions energy: -46.258 where: short stacking energy: -35.715 Base-Backbone interact. energy: -0.108 local terms energy: -51.080574 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -9.270 flat angles P-C4'-P energy: -4.287 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -89.710570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.710570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.710570 (E_RNA) where: Base-Base interactions energy: -32.500 where: short stacking energy: -28.684 Base-Backbone interact. energy: 0.737 local terms energy: -57.947231 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -6.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -80.539520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.539520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.539520 (E_RNA) where: Base-Base interactions energy: -28.187 where: short stacking energy: -20.730 Base-Backbone interact. energy: 0.940 local terms energy: -53.293236 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -8.695 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -2.858 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: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -224.239616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.239616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.239616 (E_RNA) where: Base-Base interactions energy: -146.168 where: short stacking energy: -69.852 Base-Backbone interact. energy: -0.030 local terms energy: -78.041667 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -9.667 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: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -225.919932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.919932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.919932 (E_RNA) where: Base-Base interactions energy: -144.017 where: short stacking energy: -67.446 Base-Backbone interact. energy: 0.135 local terms energy: -82.037307 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -223.704241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.704241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.704241 (E_RNA) where: Base-Base interactions energy: -146.349 where: short stacking energy: -72.402 Base-Backbone interact. energy: 0.517 local terms energy: -77.871713 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -20.579 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: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -163.002373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.002373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.002373 (E_RNA) where: Base-Base interactions energy: -107.563 where: short stacking energy: -51.221 Base-Backbone interact. energy: -0.068 local terms energy: -55.370597 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -7.566 flat angles P-C4'-P energy: -3.897 tors. eta vs tors. theta energy: -13.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -177.951844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.951844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.951844 (E_RNA) where: Base-Base interactions energy: -107.994 where: short stacking energy: -51.835 Base-Backbone interact. energy: -0.054 local terms energy: -69.903504 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -16.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -143.383292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.383292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.383292 (E_RNA) where: Base-Base interactions energy: -83.156 where: short stacking energy: -42.507 Base-Backbone interact. energy: -0.003 local terms energy: -60.224355 where: bonds (distance) C4'-P energy: -10.518 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -7.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -84.632837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.632837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.632837 (E_RNA) where: Base-Base interactions energy: -35.055 where: short stacking energy: -35.055 Base-Backbone interact. energy: -0.035 local terms energy: -49.542819 where: bonds (distance) C4'-P energy: -5.968 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -3.594 tors. eta vs tors. theta energy: -8.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -94.887788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.887788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.887788 (E_RNA) where: Base-Base interactions energy: -51.739 where: short stacking energy: -35.003 Base-Backbone interact. energy: -0.097 local terms energy: -43.052166 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -12.475 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: 3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -68.705499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.705499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.705499 (E_RNA) where: Base-Base interactions energy: -22.342 where: short stacking energy: -17.840 Base-Backbone interact. energy: -0.276 local terms energy: -46.087155 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -7.811 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -72.404591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.404591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.404591 (E_RNA) where: Base-Base interactions energy: -28.902 where: short stacking energy: -28.902 Base-Backbone interact. energy: 1.957 local terms energy: -45.459192 where: bonds (distance) C4'-P energy: -8.361 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -9.998 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -220.490315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.490315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.490315 (E_RNA) where: Base-Base interactions energy: -149.547 where: short stacking energy: -70.808 Base-Backbone interact. energy: -0.010 local terms energy: -70.933628 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -12.949 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -21.628 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: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -217.273028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.273028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.273028 (E_RNA) where: Base-Base interactions energy: -134.951 where: short stacking energy: -56.113 Base-Backbone interact. energy: -0.293 local terms energy: -82.029248 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -20.932 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: 281 Temperature: 1.000000 Total energy: -218.364930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.364930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.364930 (E_RNA) where: Base-Base interactions energy: -133.246 where: short stacking energy: -66.835 Base-Backbone interact. energy: -0.095 local terms energy: -85.024215 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -12.810 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: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -174.991684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.991684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.991684 (E_RNA) where: Base-Base interactions energy: -110.834 where: short stacking energy: -50.156 Base-Backbone interact. energy: -0.004 local terms energy: -64.153871 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -11.839 flat angles P-C4'-P energy: -5.521 tors. eta vs tors. theta energy: -15.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -177.560407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.560407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.560407 (E_RNA) where: Base-Base interactions energy: -108.691 where: short stacking energy: -60.812 Base-Backbone interact. energy: -0.000 local terms energy: -68.868800 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -17.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -145.301886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.301886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.301886 (E_RNA) where: Base-Base interactions energy: -81.292 where: short stacking energy: -41.464 Base-Backbone interact. energy: -0.156 local terms energy: -63.853902 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -4.908 tors. eta vs tors. theta energy: -10.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -92.225217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.225217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.225217 (E_RNA) where: Base-Base interactions energy: -37.679 where: short stacking energy: -36.628 Base-Backbone interact. energy: -0.148 local terms energy: -54.398410 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -4.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -96.744035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.744035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.744035 (E_RNA) where: Base-Base interactions energy: -41.228 where: short stacking energy: -41.166 Base-Backbone interact. energy: -0.190 local terms energy: -55.326651 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -10.955 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: -8.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -92.040798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.040798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.040798 (E_RNA) where: Base-Base interactions energy: -34.737 where: short stacking energy: -25.638 Base-Backbone interact. energy: -0.317 local terms energy: -56.987276 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -1.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -74.735345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.735345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.735345 (E_RNA) where: Base-Base interactions energy: -25.086 where: short stacking energy: -25.086 Base-Backbone interact. energy: -0.192 local terms energy: -49.457680 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -228.731847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.731847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.731847 (E_RNA) where: Base-Base interactions energy: -148.641 where: short stacking energy: -68.877 Base-Backbone interact. energy: -0.003 local terms energy: -80.088197 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -13.562 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: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -223.335474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.335474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.335474 (E_RNA) where: Base-Base interactions energy: -143.640 where: short stacking energy: -69.615 Base-Backbone interact. energy: -0.721 local terms energy: -78.974133 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -23.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -222.196820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.196820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.196820 (E_RNA) where: Base-Base interactions energy: -139.536 where: short stacking energy: -66.742 Base-Backbone interact. energy: -0.007 local terms energy: -82.654259 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -171.309288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.309288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.309288 (E_RNA) where: Base-Base interactions energy: -110.775 where: short stacking energy: -52.866 Base-Backbone interact. energy: -0.093 local terms energy: -60.441180 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -10.080 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -5.453 tors. eta vs tors. theta energy: -15.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -174.510519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.510519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.510519 (E_RNA) where: Base-Base interactions energy: -104.637 where: short stacking energy: -56.974 Base-Backbone interact. energy: -0.094 local terms energy: -69.779568 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -13.185 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -11.820 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: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -174.465119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.465119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.465119 (E_RNA) where: Base-Base interactions energy: -109.119 where: short stacking energy: -54.182 Base-Backbone interact. energy: -0.117 local terms energy: -65.228669 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -11.666 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: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -92.058788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.058788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.058788 (E_RNA) where: Base-Base interactions energy: -44.965 where: short stacking energy: -27.355 Base-Backbone interact. energy: 0.587 local terms energy: -47.681327 where: bonds (distance) C4'-P energy: -7.760 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -12.365 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -3.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -95.844408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.844408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.844408 (E_RNA) where: Base-Base interactions energy: -42.557 where: short stacking energy: -27.863 Base-Backbone interact. energy: -0.190 local terms energy: -53.096776 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -0.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -84.843838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.843838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.843838 (E_RNA) where: Base-Base interactions energy: -38.278 where: short stacking energy: -20.545 Base-Backbone interact. energy: -0.385 local terms energy: -46.181262 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -9.803 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: 1.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -67.029008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.029008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.029008 (E_RNA) where: Base-Base interactions energy: -16.240 where: short stacking energy: -15.198 Base-Backbone interact. energy: -0.479 local terms energy: -50.310359 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: 1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -231.119741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.119741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.119741 (E_RNA) where: Base-Base interactions energy: -153.585 where: short stacking energy: -77.986 Base-Backbone interact. energy: -0.001 local terms energy: -77.533797 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -11.511 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -227.184867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.184867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.184867 (E_RNA) where: Base-Base interactions energy: -148.902 where: short stacking energy: -67.141 Base-Backbone interact. energy: -0.042 local terms energy: -78.240716 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -20.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -214.051230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.051230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.051230 (E_RNA) where: Base-Base interactions energy: -142.801 where: short stacking energy: -77.225 Base-Backbone interact. energy: -0.013 local terms energy: -71.237240 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -9.835 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -189.224487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.224487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.224487 (E_RNA) where: Base-Base interactions energy: -115.569 where: short stacking energy: -52.563 Base-Backbone interact. energy: -0.594 local terms energy: -73.061985 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -14.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -174.428132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.428132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.428132 (E_RNA) where: Base-Base interactions energy: -108.904 where: short stacking energy: -52.717 Base-Backbone interact. energy: 0.303 local terms energy: -65.827165 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -197.009543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.009543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.009543 (E_RNA) where: Base-Base interactions energy: -134.111 where: short stacking energy: -54.498 Base-Backbone interact. energy: -0.516 local terms energy: -62.382925 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -12.481 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -14.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -93.292736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.292736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.292736 (E_RNA) where: Base-Base interactions energy: -36.831 where: short stacking energy: -35.227 Base-Backbone interact. energy: -0.211 local terms energy: -56.251096 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -8.919 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -8.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -113.223122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.223122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.223122 (E_RNA) where: Base-Base interactions energy: -59.710 where: short stacking energy: -37.940 Base-Backbone interact. energy: -0.088 local terms energy: -53.425293 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: -6.138 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: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -87.266390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.266390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.266390 (E_RNA) where: Base-Base interactions energy: -40.454 where: short stacking energy: -14.789 Base-Backbone interact. energy: 2.933 local terms energy: -49.745153 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -12.848 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -1.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -76.493919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.493919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.493919 (E_RNA) where: Base-Base interactions energy: -25.852 where: short stacking energy: -19.872 Base-Backbone interact. energy: 0.939 local terms energy: -51.580696 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -10.881 flat angles C4'-P-C4' energy: -9.118 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -4.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -232.892603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.892603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.892603 (E_RNA) where: Base-Base interactions energy: -152.948 where: short stacking energy: -76.903 Base-Backbone interact. energy: 0.158 local terms energy: -80.101979 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -223.644589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.644589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.644589 (E_RNA) where: Base-Base interactions energy: -147.661 where: short stacking energy: -70.183 Base-Backbone interact. energy: -0.280 local terms energy: -75.703260 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -21.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -219.773412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.773412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.773412 (E_RNA) where: Base-Base interactions energy: -149.017 where: short stacking energy: -73.239 Base-Backbone interact. energy: -0.001 local terms energy: -70.755334 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -16.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -184.467667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.467667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.467667 (E_RNA) where: Base-Base interactions energy: -114.528 where: short stacking energy: -53.487 Base-Backbone interact. energy: 0.093 local terms energy: -70.032387 where: bonds (distance) C4'-P energy: -10.348 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -19.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -193.658822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.658822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.658822 (E_RNA) where: Base-Base interactions energy: -126.692 where: short stacking energy: -62.166 Base-Backbone interact. energy: 0.463 local terms energy: -67.430256 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -5.978 tors. eta vs tors. theta energy: -18.163 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: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -156.054137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.054137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.054137 (E_RNA) where: Base-Base interactions energy: -92.366 where: short stacking energy: -48.782 Base-Backbone interact. energy: -0.348 local terms energy: -63.339964 where: bonds (distance) C4'-P energy: -10.217 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -9.729 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -15.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -107.464750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.464750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.464750 (E_RNA) where: Base-Base interactions energy: -50.042 where: short stacking energy: -46.800 Base-Backbone interact. energy: -0.237 local terms energy: -57.185489 where: bonds (distance) C4'-P energy: -8.497 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -10.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -88.091945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.091945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.091945 (E_RNA) where: Base-Base interactions energy: -34.476 where: short stacking energy: -34.476 Base-Backbone interact. energy: -0.122 local terms energy: -53.493696 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -12.939 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -4.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -73.971473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.971473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.971473 (E_RNA) where: Base-Base interactions energy: -30.149 where: short stacking energy: -24.190 Base-Backbone interact. energy: 0.232 local terms energy: -44.055136 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -11.567 flat angles C4'-P-C4' energy: -7.282 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -2.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -91.089402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.089402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.089402 (E_RNA) where: Base-Base interactions energy: -38.602 where: short stacking energy: -27.682 Base-Backbone interact. energy: -0.119 local terms energy: -52.367652 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: 0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -232.916097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.916097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.916097 (E_RNA) where: Base-Base interactions energy: -150.880 where: short stacking energy: -68.639 Base-Backbone interact. energy: -0.399 local terms energy: -81.637728 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -222.855786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.855786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.855786 (E_RNA) where: Base-Base interactions energy: -145.841 where: short stacking energy: -69.448 Base-Backbone interact. energy: -0.040 local terms energy: -76.974849 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -18.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -235.136877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.136877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.136877 (E_RNA) where: Base-Base interactions energy: -154.870 where: short stacking energy: -73.052 Base-Backbone interact. energy: -0.000 local terms energy: -80.267009 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -10.337 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: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -214.590771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.590771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.590771 (E_RNA) where: Base-Base interactions energy: -138.723 where: short stacking energy: -60.872 Base-Backbone interact. energy: -1.090 local terms energy: -74.778239 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -181.951674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.951674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.951674 (E_RNA) where: Base-Base interactions energy: -115.771 where: short stacking energy: -49.853 Base-Backbone interact. energy: -0.436 local terms energy: -65.743718 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -12.084 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: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -102.011597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.011597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.011597 (E_RNA) where: Base-Base interactions energy: -50.007 where: short stacking energy: -40.072 Base-Backbone interact. energy: -0.188 local terms energy: -51.817023 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -11.605 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -5.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -125.470855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.470855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.470855 (E_RNA) where: Base-Base interactions energy: -82.317 where: short stacking energy: -25.282 Base-Backbone interact. energy: -0.983 local terms energy: -42.171235 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -8.743 flat angles P-C4'-P energy: -9.097 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: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -76.162410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.162410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.162410 (E_RNA) where: Base-Base interactions energy: -28.968 where: short stacking energy: -28.968 Base-Backbone interact. energy: -0.489 local terms energy: -46.705748 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -12.506 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: 1.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -82.317884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.317884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.317884 (E_RNA) where: Base-Base interactions energy: -24.851 where: short stacking energy: -22.502 Base-Backbone interact. energy: -0.399 local terms energy: -57.068306 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -12.300 flat angles P-C4'-P energy: -5.917 tors. eta vs tors. theta energy: -4.953 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: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -75.909479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.909479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.909479 (E_RNA) where: Base-Base interactions energy: -24.898 where: short stacking energy: -22.530 Base-Backbone interact. energy: -0.189 local terms energy: -50.822674 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -4.750 tors. eta vs tors. theta energy: -1.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -230.367748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.367748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.367748 (E_RNA) where: Base-Base interactions energy: -152.097 where: short stacking energy: -73.736 Base-Backbone interact. energy: -0.002 local terms energy: -78.268683 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -11.834 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: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -223.152009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.152009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.152009 (E_RNA) where: Base-Base interactions energy: -148.711 where: short stacking energy: -75.180 Base-Backbone interact. energy: -0.701 local terms energy: -73.740460 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -19.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -229.894362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.894362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.894362 (E_RNA) where: Base-Base interactions energy: -144.138 where: short stacking energy: -70.490 Base-Backbone interact. energy: -0.001 local terms energy: -85.754967 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -219.147125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.147125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.147125 (E_RNA) where: Base-Base interactions energy: -141.717 where: short stacking energy: -68.768 Base-Backbone interact. energy: -0.002 local terms energy: -77.428486 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -19.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -171.014437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.014437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.014437 (E_RNA) where: Base-Base interactions energy: -105.187 where: short stacking energy: -46.774 Base-Backbone interact. energy: -0.483 local terms energy: -65.343821 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -9.944 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -13.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -93.063727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.063727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.063727 (E_RNA) where: Base-Base interactions energy: -37.763 where: short stacking energy: -36.551 Base-Backbone interact. energy: -0.054 local terms energy: -55.247498 where: bonds (distance) C4'-P energy: -9.829 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -9.493 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -6.662 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: 286 Temperature: 1.200000 Total energy: -110.577537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.577537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.577537 (E_RNA) where: Base-Base interactions energy: -62.278 where: short stacking energy: -30.119 Base-Backbone interact. energy: 2.794 local terms energy: -51.093197 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -11.719 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -2.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -79.268119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.268119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.268119 (E_RNA) where: Base-Base interactions energy: -31.640 where: short stacking energy: -21.577 Base-Backbone interact. energy: -0.322 local terms energy: -47.306090 where: bonds (distance) C4'-P energy: -10.402 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -10.345 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -80.713091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.713091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.713091 (E_RNA) where: Base-Base interactions energy: -31.171 where: short stacking energy: -31.171 Base-Backbone interact. energy: -0.841 local terms energy: -48.700629 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -3.179 flat angles P-C4'-P energy: -12.414 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: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -80.907591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.907591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.907591 (E_RNA) where: Base-Base interactions energy: -27.861 where: short stacking energy: -18.096 Base-Backbone interact. energy: -0.036 local terms energy: -53.010314 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -4.661 tors. eta vs tors. theta energy: -2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -229.879772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.879772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.879772 (E_RNA) where: Base-Base interactions energy: -151.399 where: short stacking energy: -76.796 Base-Backbone interact. energy: -0.639 local terms energy: -77.841018 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -12.317 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: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -222.159618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.159618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.159618 (E_RNA) where: Base-Base interactions energy: -145.681 where: short stacking energy: -68.229 Base-Backbone interact. energy: -0.318 local terms energy: -76.160468 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -10.521 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: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -220.991811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.991811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.991811 (E_RNA) where: Base-Base interactions energy: -141.800 where: short stacking energy: -64.438 Base-Backbone interact. energy: -1.056 local terms energy: -78.135694 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -224.049841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.049841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.049841 (E_RNA) where: Base-Base interactions energy: -148.589 where: short stacking energy: -74.638 Base-Backbone interact. energy: -1.176 local terms energy: -74.284444 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -12.917 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: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -170.789285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.789285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.789285 (E_RNA) where: Base-Base interactions energy: -110.875 where: short stacking energy: -55.082 Base-Backbone interact. energy: -0.008 local terms energy: -59.905935 where: bonds (distance) C4'-P energy: -7.606 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -10.890 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: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -123.514869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.514869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.514869 (E_RNA) where: Base-Base interactions energy: -64.461 where: short stacking energy: -50.176 Base-Backbone interact. energy: 0.651 local terms energy: -59.704810 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -10.522 flat angles C4'-P-C4' energy: -12.343 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -12.849 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: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -87.518736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.518736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.518736 (E_RNA) where: Base-Base interactions energy: -32.888 where: short stacking energy: -32.095 Base-Backbone interact. energy: -0.091 local terms energy: -54.539650 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -4.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -82.408521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.408521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.408521 (E_RNA) where: Base-Base interactions energy: -35.071 where: short stacking energy: -27.688 Base-Backbone interact. energy: -0.280 local terms energy: -47.057300 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -11.150 flat angles C4'-P-C4' energy: -8.608 flat angles P-C4'-P energy: -6.329 tors. eta vs tors. theta energy: -4.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -71.615274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.615274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.615274 (E_RNA) where: Base-Base interactions energy: -24.597 where: short stacking energy: -19.860 Base-Backbone interact. energy: 1.174 local terms energy: -48.192618 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -1.209 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: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -74.316975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.316975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.316975 (E_RNA) where: Base-Base interactions energy: -22.823 where: short stacking energy: -22.823 Base-Backbone interact. energy: -0.923 local terms energy: -50.571267 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -10.682 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: 1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -224.940703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.940703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.940703 (E_RNA) where: Base-Base interactions energy: -144.018 where: short stacking energy: -73.545 Base-Backbone interact. energy: -0.009 local terms energy: -80.914039 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -227.852573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.852573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.852573 (E_RNA) where: Base-Base interactions energy: -147.165 where: short stacking energy: -67.300 Base-Backbone interact. energy: -0.009 local terms energy: -80.678926 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -221.791426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.791426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.791426 (E_RNA) where: Base-Base interactions energy: -142.212 where: short stacking energy: -68.071 Base-Backbone interact. energy: -0.006 local terms energy: -79.573212 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -12.359 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: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -215.756896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.756896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.756896 (E_RNA) where: Base-Base interactions energy: -140.563 where: short stacking energy: -62.636 Base-Backbone interact. energy: 2.355 local terms energy: -77.548742 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -19.419 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: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -171.959741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.959741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.959741 (E_RNA) where: Base-Base interactions energy: -101.915 where: short stacking energy: -50.438 Base-Backbone interact. energy: -0.052 local terms energy: -69.992852 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -12.076 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -14.612 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: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -142.849028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.849028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.849028 (E_RNA) where: Base-Base interactions energy: -86.106 where: short stacking energy: -35.852 Base-Backbone interact. energy: -0.169 local terms energy: -56.574814 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -10.768 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -6.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -88.415359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.415359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.415359 (E_RNA) where: Base-Base interactions energy: -34.456 where: short stacking energy: -31.172 Base-Backbone interact. energy: -0.065 local terms energy: -53.894222 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -2.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -79.209440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.209440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.209440 (E_RNA) where: Base-Base interactions energy: -24.449 where: short stacking energy: -19.755 Base-Backbone interact. energy: -0.167 local terms energy: -54.594032 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -90.066621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.066621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.066621 (E_RNA) where: Base-Base interactions energy: -33.513 where: short stacking energy: -22.344 Base-Backbone interact. energy: -0.206 local terms energy: -56.347293 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -3.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -74.405474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.405474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.405474 (E_RNA) where: Base-Base interactions energy: -25.557 where: short stacking energy: -25.557 Base-Backbone interact. energy: -0.076 local terms energy: -48.772549 where: bonds (distance) C4'-P energy: -8.977 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -8.560 flat angles P-C4'-P energy: -10.737 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: 289 Temperature: 0.900000 Total energy: -228.242357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.242357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.242357 (E_RNA) where: Base-Base interactions energy: -144.503 where: short stacking energy: -73.392 Base-Backbone interact. energy: -0.004 local terms energy: -83.735852 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -18.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -224.705267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.705267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.705267 (E_RNA) where: Base-Base interactions energy: -147.693 where: short stacking energy: -73.797 Base-Backbone interact. energy: -0.005 local terms energy: -77.007525 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -21.756 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: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -225.671160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.671160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.671160 (E_RNA) where: Base-Base interactions energy: -146.078 where: short stacking energy: -72.753 Base-Backbone interact. energy: 0.005 local terms energy: -79.597945 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -21.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -172.691654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.691654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.691654 (E_RNA) where: Base-Base interactions energy: -112.303 where: short stacking energy: -50.844 Base-Backbone interact. energy: -0.094 local terms energy: -60.294818 where: bonds (distance) C4'-P energy: -10.242 bonds (distance) P-C4' energy: -12.235 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -12.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -201.078442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.078442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.078442 (E_RNA) where: Base-Base interactions energy: -126.018 where: short stacking energy: -66.392 Base-Backbone interact. energy: -0.030 local terms energy: -75.029864 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -167.869200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.869200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.869200 (E_RNA) where: Base-Base interactions energy: -108.318 where: short stacking energy: -47.467 Base-Backbone interact. energy: -0.579 local terms energy: -58.971962 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -1.293 tors. eta vs tors. theta energy: -13.829 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: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -88.424904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.424904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.424904 (E_RNA) where: Base-Base interactions energy: -30.317 where: short stacking energy: -25.339 Base-Backbone interact. energy: -0.210 local terms energy: -57.898446 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -12.308 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -9.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -86.215915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.215915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.215915 (E_RNA) where: Base-Base interactions energy: -36.407 where: short stacking energy: -36.407 Base-Backbone interact. energy: -0.022 local terms energy: -49.786847 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -9.773 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -5.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -77.249261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.249261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.249261 (E_RNA) where: Base-Base interactions energy: -34.814 where: short stacking energy: -26.612 Base-Backbone interact. energy: -0.100 local terms energy: -42.334646 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -11.539 flat angles C4'-P-C4' energy: -12.198 flat angles P-C4'-P energy: -2.266 tors. eta vs tors. theta energy: -3.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -67.777683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.777683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.777683 (E_RNA) where: Base-Base interactions energy: -18.940 where: short stacking energy: -18.868 Base-Backbone interact. energy: -0.356 local terms energy: -48.481638 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -12.404 flat angles C4'-P-C4' energy: -11.610 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -1.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -221.174069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.174069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.174069 (E_RNA) where: Base-Base interactions energy: -143.075 where: short stacking energy: -71.642 Base-Backbone interact. energy: 1.600 local terms energy: -79.699275 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -21.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -219.985601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.985601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.985601 (E_RNA) where: Base-Base interactions energy: -144.459 where: short stacking energy: -67.511 Base-Backbone interact. energy: -0.002 local terms energy: -75.524046 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -11.275 flat angles P-C4'-P energy: -12.557 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: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -220.465350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.465350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.465350 (E_RNA) where: Base-Base interactions energy: -145.567 where: short stacking energy: -70.280 Base-Backbone interact. energy: 0.329 local terms energy: -75.227256 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -178.095112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.095112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.095112 (E_RNA) where: Base-Base interactions energy: -107.477 where: short stacking energy: -42.637 Base-Backbone interact. energy: -0.403 local terms energy: -70.214929 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -10.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -210.442599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.442599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.442599 (E_RNA) where: Base-Base interactions energy: -136.811 where: short stacking energy: -63.287 Base-Backbone interact. energy: -0.012 local terms energy: -73.619896 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -11.329 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -20.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -146.757257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.757257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.757257 (E_RNA) where: Base-Base interactions energy: -82.324 where: short stacking energy: -42.159 Base-Backbone interact. energy: -0.145 local terms energy: -64.288736 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -7.905 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: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -90.596925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.596925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.596925 (E_RNA) where: Base-Base interactions energy: -31.475 where: short stacking energy: -26.550 Base-Backbone interact. energy: -0.000 local terms energy: -59.121918 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -8.426 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -9.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -85.727014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.727014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.727014 (E_RNA) where: Base-Base interactions energy: -31.779 where: short stacking energy: -26.207 Base-Backbone interact. energy: -1.528 local terms energy: -52.419659 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -8.063 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -4.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -92.939970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.939970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.939970 (E_RNA) where: Base-Base interactions energy: -35.868 where: short stacking energy: -35.477 Base-Backbone interact. energy: -0.013 local terms energy: -57.058956 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -10.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -80.668136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.668136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.668136 (E_RNA) where: Base-Base interactions energy: -38.696 where: short stacking energy: -35.273 Base-Backbone interact. energy: -0.302 local terms energy: -41.670204 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -10.626 flat angles C4'-P-C4' energy: -10.952 flat angles P-C4'-P energy: -4.193 tors. eta vs tors. theta energy: -2.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -226.138178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.138178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.138178 (E_RNA) where: Base-Base interactions energy: -147.328 where: short stacking energy: -73.907 Base-Backbone interact. energy: 0.801 local terms energy: -79.610844 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -11.226 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: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -227.314216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.314216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.314216 (E_RNA) where: Base-Base interactions energy: -148.058 where: short stacking energy: -66.060 Base-Backbone interact. energy: -0.003 local terms energy: -79.252818 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -220.781012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.781012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.781012 (E_RNA) where: Base-Base interactions energy: -144.740 where: short stacking energy: -68.886 Base-Backbone interact. energy: -0.003 local terms energy: -76.038452 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -9.585 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -21.473 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: 291 Temperature: 1.050000 Total energy: -226.161426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.161426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.161426 (E_RNA) where: Base-Base interactions energy: -145.437 where: short stacking energy: -71.001 Base-Backbone interact. energy: -0.361 local terms energy: -80.363161 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -20.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -177.809576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.809576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.809576 (E_RNA) where: Base-Base interactions energy: -108.943 where: short stacking energy: -55.871 Base-Backbone interact. energy: -0.082 local terms energy: -68.784934 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -9.647 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: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -150.628781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.628781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.628781 (E_RNA) where: Base-Base interactions energy: -94.152 where: short stacking energy: -46.357 Base-Backbone interact. energy: -0.133 local terms energy: -56.343738 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -11.018 flat angles C4'-P-C4' energy: -11.899 flat angles P-C4'-P energy: -4.947 tors. eta vs tors. theta energy: -16.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -95.049264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.049264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.049264 (E_RNA) where: Base-Base interactions energy: -44.259 where: short stacking energy: -28.216 Base-Backbone interact. energy: -1.113 local terms energy: -49.677834 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -9.376 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -83.706298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.706298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.706298 (E_RNA) where: Base-Base interactions energy: -31.843 where: short stacking energy: -31.843 Base-Backbone interact. energy: -0.622 local terms energy: -51.241192 where: bonds (distance) C4'-P energy: -8.671 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -86.610737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.610737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.610737 (E_RNA) where: Base-Base interactions energy: -38.520 where: short stacking energy: -23.530 Base-Backbone interact. energy: -0.418 local terms energy: -47.672387 where: bonds (distance) C4'-P energy: -11.111 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -5.956 tors. eta vs tors. theta energy: 0.633 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: 291 Temperature: 1.350000 Total energy: -73.890279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.890279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.890279 (E_RNA) where: Base-Base interactions energy: -33.776 where: short stacking energy: -26.084 Base-Backbone interact. energy: -0.293 local terms energy: -39.821172 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -10.980 flat angles C4'-P-C4' energy: -10.479 flat angles P-C4'-P energy: -2.951 tors. eta vs tors. theta energy: -4.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -228.126390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.126390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.126390 (E_RNA) where: Base-Base interactions energy: -146.485 where: short stacking energy: -70.277 Base-Backbone interact. energy: -0.015 local terms energy: -81.626551 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -224.833379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.833379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.833379 (E_RNA) where: Base-Base interactions energy: -149.179 where: short stacking energy: -75.179 Base-Backbone interact. energy: -0.032 local terms energy: -75.622794 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -227.886415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.886415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.886415 (E_RNA) where: Base-Base interactions energy: -147.216 where: short stacking energy: -67.583 Base-Backbone interact. energy: -0.220 local terms energy: -80.450089 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -203.689029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.689029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.689029 (E_RNA) where: Base-Base interactions energy: -130.129 where: short stacking energy: -65.620 Base-Backbone interact. energy: -0.659 local terms energy: -72.901474 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -17.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -171.302546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.302546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.302546 (E_RNA) where: Base-Base interactions energy: -104.079 where: short stacking energy: -46.239 Base-Backbone interact. energy: 0.747 local terms energy: -67.970792 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -11.041 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -14.706 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: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -170.392630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.392630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.392630 (E_RNA) where: Base-Base interactions energy: -105.691 where: short stacking energy: -50.818 Base-Backbone interact. energy: -0.292 local terms energy: -64.410448 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -12.944 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -13.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -94.415315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.415315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.415315 (E_RNA) where: Base-Base interactions energy: -35.148 where: short stacking energy: -31.206 Base-Backbone interact. energy: -0.089 local terms energy: -59.178346 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -88.925083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.925083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.925083 (E_RNA) where: Base-Base interactions energy: -27.371 where: short stacking energy: -27.371 Base-Backbone interact. energy: -0.069 local terms energy: -61.485584 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -73.382264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.382264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.382264 (E_RNA) where: Base-Base interactions energy: -22.645 where: short stacking energy: -17.634 Base-Backbone interact. energy: -0.198 local terms energy: -50.539714 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -1.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -73.802932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.802932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.802932 (E_RNA) where: Base-Base interactions energy: -20.213 where: short stacking energy: -15.842 Base-Backbone interact. energy: -0.297 local terms energy: -53.292937 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -2.532 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: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -217.377355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.377355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.377355 (E_RNA) where: Base-Base interactions energy: -136.481 where: short stacking energy: -67.953 Base-Backbone interact. energy: -0.003 local terms energy: -80.893292 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -20.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -223.238399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.238399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.238399 (E_RNA) where: Base-Base interactions energy: -145.747 where: short stacking energy: -62.696 Base-Backbone interact. energy: -0.001 local terms energy: -77.491138 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -18.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -212.452955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.452955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.452955 (E_RNA) where: Base-Base interactions energy: -135.847 where: short stacking energy: -64.740 Base-Backbone interact. energy: -0.284 local terms energy: -76.321203 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -11.169 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -13.937 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: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -216.928546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.928546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.928546 (E_RNA) where: Base-Base interactions energy: -140.875 where: short stacking energy: -62.211 Base-Backbone interact. energy: -0.003 local terms energy: -76.050178 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -165.016759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.016759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.016759 (E_RNA) where: Base-Base interactions energy: -101.249 where: short stacking energy: -53.820 Base-Backbone interact. energy: -0.022 local terms energy: -63.746010 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -11.240 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -16.438 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: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -174.215433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.215433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.215433 (E_RNA) where: Base-Base interactions energy: -109.182 where: short stacking energy: -54.398 Base-Backbone interact. energy: -0.186 local terms energy: -64.847945 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -10.956 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -2.723 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -89.314641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.314641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.314641 (E_RNA) where: Base-Base interactions energy: -37.073 where: short stacking energy: -35.951 Base-Backbone interact. energy: -0.115 local terms energy: -52.126533 where: bonds (distance) C4'-P energy: -8.535 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -6.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -76.780506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.780506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.780506 (E_RNA) where: Base-Base interactions energy: -24.967 where: short stacking energy: -24.967 Base-Backbone interact. energy: -0.042 local terms energy: -51.771973 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: 0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -96.665612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.665612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.665612 (E_RNA) where: Base-Base interactions energy: -54.225 where: short stacking energy: -26.791 Base-Backbone interact. energy: 0.670 local terms energy: -43.110652 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -4.531 tors. eta vs tors. theta energy: 1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -88.617848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.617848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.617848 (E_RNA) where: Base-Base interactions energy: -36.435 where: short stacking energy: -36.435 Base-Backbone interact. energy: 0.383 local terms energy: -52.565784 where: bonds (distance) C4'-P energy: -10.265 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -7.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -228.086039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.086039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.086039 (E_RNA) where: Base-Base interactions energy: -148.256 where: short stacking energy: -73.157 Base-Backbone interact. energy: -0.001 local terms energy: -79.828824 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -20.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -213.497259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.497259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.497259 (E_RNA) where: Base-Base interactions energy: -136.239 where: short stacking energy: -68.742 Base-Backbone interact. energy: 0.515 local terms energy: -77.773385 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -220.208260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.208260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.208260 (E_RNA) where: Base-Base interactions energy: -143.982 where: short stacking energy: -72.259 Base-Backbone interact. energy: -0.002 local terms energy: -76.224451 where: bonds (distance) C4'-P energy: -9.827 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -214.458883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.458883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.458883 (E_RNA) where: Base-Base interactions energy: -142.270 where: short stacking energy: -67.481 Base-Backbone interact. energy: -0.007 local terms energy: -72.182196 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -18.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -179.464526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.464526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.464526 (E_RNA) where: Base-Base interactions energy: -114.556 where: short stacking energy: -55.855 Base-Backbone interact. energy: -0.072 local terms energy: -64.836653 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -12.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -135.499396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.499396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.499396 (E_RNA) where: Base-Base interactions energy: -82.718 where: short stacking energy: -41.233 Base-Backbone interact. energy: -0.114 local terms energy: -52.667824 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -5.553 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -9.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -78.646502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.646502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.646502 (E_RNA) where: Base-Base interactions energy: -25.239 where: short stacking energy: -23.739 Base-Backbone interact. energy: -0.236 local terms energy: -53.171685 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -75.697246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.697246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.697246 (E_RNA) where: Base-Base interactions energy: -26.493 where: short stacking energy: -26.493 Base-Backbone interact. energy: -0.188 local terms energy: -49.016705 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: 0.037 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: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -82.070501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.070501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.070501 (E_RNA) where: Base-Base interactions energy: -35.174 where: short stacking energy: -29.088 Base-Backbone interact. energy: -0.058 local terms energy: -46.838070 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -8.750 flat angles C4'-P-C4' energy: -11.152 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -6.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -72.729313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.729313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.729313 (E_RNA) where: Base-Base interactions energy: -33.719 where: short stacking energy: -30.135 Base-Backbone interact. energy: -0.520 local terms energy: -38.490819 where: bonds (distance) C4'-P energy: -3.831 bonds (distance) P-C4' energy: -11.730 flat angles C4'-P-C4' energy: -11.036 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -2.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -231.737048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.737048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.737048 (E_RNA) where: Base-Base interactions energy: -152.444 where: short stacking energy: -74.900 Base-Backbone interact. energy: -0.012 local terms energy: -79.281650 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -226.065426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.065426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.065426 (E_RNA) where: Base-Base interactions energy: -147.620 where: short stacking energy: -69.865 Base-Backbone interact. energy: -0.143 local terms energy: -78.302259 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -21.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -219.068210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.068210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.068210 (E_RNA) where: Base-Base interactions energy: -139.582 where: short stacking energy: -65.748 Base-Backbone interact. energy: -0.210 local terms energy: -79.275693 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -19.630 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: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -210.014807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.014807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.014807 (E_RNA) where: Base-Base interactions energy: -134.981 where: short stacking energy: -65.125 Base-Backbone interact. energy: -0.907 local terms energy: -74.127119 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -160.813409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.813409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.813409 (E_RNA) where: Base-Base interactions energy: -95.227 where: short stacking energy: -44.775 Base-Backbone interact. energy: -0.105 local terms energy: -65.480872 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -11.299 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: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -89.137385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.137385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.137385 (E_RNA) where: Base-Base interactions energy: -35.326 where: short stacking energy: -22.614 Base-Backbone interact. energy: -1.017 local terms energy: -52.794356 where: bonds (distance) C4'-P energy: -10.102 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -92.613646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.613646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.613646 (E_RNA) where: Base-Base interactions energy: -39.143 where: short stacking energy: -25.818 Base-Backbone interact. energy: -0.165 local terms energy: -53.305245 where: bonds (distance) C4'-P energy: -10.646 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -77.881043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.881043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.881043 (E_RNA) where: Base-Base interactions energy: -36.219 where: short stacking energy: -30.074 Base-Backbone interact. energy: 2.188 local terms energy: -43.849564 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -11.856 flat angles C4'-P-C4' energy: -10.778 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -75.600290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.600290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.600290 (E_RNA) where: Base-Base interactions energy: -30.229 where: short stacking energy: -26.751 Base-Backbone interact. energy: -0.159 local terms energy: -45.212185 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -11.706 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -86.637947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.637947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.637947 (E_RNA) where: Base-Base interactions energy: -32.455 where: short stacking energy: -32.455 Base-Backbone interact. energy: -0.162 local terms energy: -54.020585 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -8.058 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -227.347353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.347353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.347353 (E_RNA) where: Base-Base interactions energy: -150.727 where: short stacking energy: -72.446 Base-Backbone interact. energy: -0.020 local terms energy: -76.600863 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -16.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -228.437996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.437996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.437996 (E_RNA) where: Base-Base interactions energy: -148.868 where: short stacking energy: -68.920 Base-Backbone interact. energy: 0.004 local terms energy: -79.573892 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -21.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -211.374214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.374214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.374214 (E_RNA) where: Base-Base interactions energy: -139.728 where: short stacking energy: -66.248 Base-Backbone interact. energy: -0.001 local terms energy: -71.645019 where: bonds (distance) C4'-P energy: -10.655 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -18.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -222.873347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.873347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.873347 (E_RNA) where: Base-Base interactions energy: -142.922 where: short stacking energy: -68.190 Base-Backbone interact. energy: -0.140 local terms energy: -79.811300 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -18.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -91.292183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.292183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.292183 (E_RNA) where: Base-Base interactions energy: -32.393 where: short stacking energy: -32.393 Base-Backbone interact. energy: -0.118 local terms energy: -58.781739 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -4.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -139.073398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.073398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.073398 (E_RNA) where: Base-Base interactions energy: -88.884 where: short stacking energy: -36.341 Base-Backbone interact. energy: 0.330 local terms energy: -50.519590 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -7.229 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -6.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -78.609918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.609918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.609918 (E_RNA) where: Base-Base interactions energy: -30.457 where: short stacking energy: -25.544 Base-Backbone interact. energy: -0.294 local terms energy: -47.858853 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -11.449 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -2.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -84.283158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.283158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.283158 (E_RNA) where: Base-Base interactions energy: -26.515 where: short stacking energy: -26.515 Base-Backbone interact. energy: -0.619 local terms energy: -57.148912 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -10.607 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -10.706 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: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -81.817200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.817200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.817200 (E_RNA) where: Base-Base interactions energy: -30.387 where: short stacking energy: -15.762 Base-Backbone interact. energy: -0.117 local terms energy: -51.313774 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: 2.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -83.155077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.155077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.155077 (E_RNA) where: Base-Base interactions energy: -31.504 where: short stacking energy: -31.376 Base-Backbone interact. energy: -0.314 local terms energy: -51.337148 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -11.213 flat angles P-C4'-P energy: -3.592 tors. eta vs tors. theta energy: -3.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -228.195046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.195046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.195046 (E_RNA) where: Base-Base interactions energy: -143.961 where: short stacking energy: -68.879 Base-Backbone interact. energy: -0.003 local terms energy: -84.231363 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -220.789325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.789325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.789325 (E_RNA) where: Base-Base interactions energy: -140.174 where: short stacking energy: -70.597 Base-Backbone interact. energy: -0.248 local terms energy: -80.367826 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -21.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -219.498004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.498004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.498004 (E_RNA) where: Base-Base interactions energy: -145.385 where: short stacking energy: -70.794 Base-Backbone interact. energy: -0.003 local terms energy: -74.110446 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -21.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -203.960485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.960485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.960485 (E_RNA) where: Base-Base interactions energy: -136.882 where: short stacking energy: -56.684 Base-Backbone interact. energy: -0.005 local terms energy: -67.073197 where: bonds (distance) C4'-P energy: -10.609 bonds (distance) P-C4' energy: -10.402 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -94.053548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.053548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.053548 (E_RNA) where: Base-Base interactions energy: -38.319 where: short stacking energy: -30.633 Base-Backbone interact. energy: -0.188 local terms energy: -55.546053 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -6.188 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: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -161.721016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.721016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.721016 (E_RNA) where: Base-Base interactions energy: -93.056 where: short stacking energy: -49.762 Base-Backbone interact. energy: 0.619 local terms energy: -69.283946 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -17.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -99.456499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.456499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.456499 (E_RNA) where: Base-Base interactions energy: -47.032 where: short stacking energy: -26.477 Base-Backbone interact. energy: -0.468 local terms energy: -51.956434 where: bonds (distance) C4'-P energy: -11.160 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -0.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -85.554723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.554723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.554723 (E_RNA) where: Base-Base interactions energy: -32.695 where: short stacking energy: -31.818 Base-Backbone interact. energy: -0.397 local terms energy: -52.462410 where: bonds (distance) C4'-P energy: -11.101 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -6.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -79.815712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.815712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.815712 (E_RNA) where: Base-Base interactions energy: -34.219 where: short stacking energy: -30.764 Base-Backbone interact. energy: -0.252 local terms energy: -45.344392 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: 0.519 tors. eta vs tors. theta energy: -4.015 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: 297 Temperature: 1.350000 Total energy: -79.246089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.246089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.246089 (E_RNA) where: Base-Base interactions energy: -33.896 where: short stacking energy: -33.896 Base-Backbone interact. energy: -0.024 local terms energy: -45.326048 where: bonds (distance) C4'-P energy: -11.030 bonds (distance) P-C4' energy: -11.356 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -3.346 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: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -222.995432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.995432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.995432 (E_RNA) where: Base-Base interactions energy: -144.588 where: short stacking energy: -70.200 Base-Backbone interact. energy: -0.001 local terms energy: -78.406738 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -20.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -223.227488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.227488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.227488 (E_RNA) where: Base-Base interactions energy: -141.880 where: short stacking energy: -71.675 Base-Backbone interact. energy: -0.158 local terms energy: -81.189608 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -221.491002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.491002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.491002 (E_RNA) where: Base-Base interactions energy: -145.489 where: short stacking energy: -69.662 Base-Backbone interact. energy: -0.001 local terms energy: -76.000701 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -205.340794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.340794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.340794 (E_RNA) where: Base-Base interactions energy: -135.106 where: short stacking energy: -58.919 Base-Backbone interact. energy: -0.193 local terms energy: -70.041304 where: bonds (distance) C4'-P energy: -9.789 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -15.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -154.925140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.925140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.925140 (E_RNA) where: Base-Base interactions energy: -106.906 where: short stacking energy: -41.941 Base-Backbone interact. energy: -0.761 local terms energy: -47.258178 where: bonds (distance) C4'-P energy: -11.017 bonds (distance) P-C4' energy: -10.260 flat angles C4'-P-C4' energy: -11.436 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -8.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -83.685051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.685051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.685051 (E_RNA) where: Base-Base interactions energy: -30.019 where: short stacking energy: -24.041 Base-Backbone interact. energy: -0.091 local terms energy: -53.575096 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -94.574608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.574608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.574608 (E_RNA) where: Base-Base interactions energy: -38.068 where: short stacking energy: -38.068 Base-Backbone interact. energy: 0.286 local terms energy: -56.792723 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -3.376 tors. eta vs tors. theta energy: -7.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -73.860896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.860896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.860896 (E_RNA) where: Base-Base interactions energy: -26.493 where: short stacking energy: -21.063 Base-Backbone interact. energy: -0.363 local terms energy: -47.004932 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -10.964 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: 3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -75.422916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.422916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.422916 (E_RNA) where: Base-Base interactions energy: -29.556 where: short stacking energy: -19.390 Base-Backbone interact. energy: 0.298 local terms energy: -46.164446 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -6.011 tors. eta vs tors. theta energy: 2.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -74.098099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.098099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.098099 (E_RNA) where: Base-Base interactions energy: -23.816 where: short stacking energy: -20.346 Base-Backbone interact. energy: -0.477 local terms energy: -49.804967 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: 0.566 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: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -222.710131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.710131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.710131 (E_RNA) where: Base-Base interactions energy: -138.402 where: short stacking energy: -70.773 Base-Backbone interact. energy: -0.022 local terms energy: -84.285813 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -14.642 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: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -220.709874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.709874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.709874 (E_RNA) where: Base-Base interactions energy: -144.262 where: short stacking energy: -69.297 Base-Backbone interact. energy: -0.001 local terms energy: -76.447295 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -17.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -218.490343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.490343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.490343 (E_RNA) where: Base-Base interactions energy: -145.820 where: short stacking energy: -72.097 Base-Backbone interact. energy: -0.246 local terms energy: -72.424425 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -214.501595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.501595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.501595 (E_RNA) where: Base-Base interactions energy: -142.915 where: short stacking energy: -76.228 Base-Backbone interact. energy: -0.003 local terms energy: -71.583318 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -19.242 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: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -177.537578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.537578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.537578 (E_RNA) where: Base-Base interactions energy: -107.901 where: short stacking energy: -55.865 Base-Backbone interact. energy: -0.004 local terms energy: -69.632650 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -14.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -88.106021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.106021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.106021 (E_RNA) where: Base-Base interactions energy: -30.563 where: short stacking energy: -22.656 Base-Backbone interact. energy: -0.646 local terms energy: -56.897781 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -85.374356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.374356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.374356 (E_RNA) where: Base-Base interactions energy: -38.918 where: short stacking energy: -30.770 Base-Backbone interact. energy: -0.138 local terms energy: -46.318301 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -2.305 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: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -75.177904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.177904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.177904 (E_RNA) where: Base-Base interactions energy: -28.130 where: short stacking energy: -23.772 Base-Backbone interact. energy: -0.002 local terms energy: -47.045901 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -10.459 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: 0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -83.348675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.348675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.348675 (E_RNA) where: Base-Base interactions energy: -30.389 where: short stacking energy: -21.858 Base-Backbone interact. energy: -0.178 local terms energy: -52.781778 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -1.317 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: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -82.912717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.912717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.912717 (E_RNA) where: Base-Base interactions energy: -30.873 where: short stacking energy: -24.889 Base-Backbone interact. energy: -0.905 local terms energy: -51.134913 where: bonds (distance) C4'-P energy: -9.438 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -9.602 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -3.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -220.914409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.914409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.914409 (E_RNA) where: Base-Base interactions energy: -146.008 where: short stacking energy: -68.878 Base-Backbone interact. energy: -0.098 local terms energy: -74.807489 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -223.934665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.934665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.934665 (E_RNA) where: Base-Base interactions energy: -142.595 where: short stacking energy: -68.378 Base-Backbone interact. energy: -0.076 local terms energy: -81.263737 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -226.816762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.816762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.816762 (E_RNA) where: Base-Base interactions energy: -145.351 where: short stacking energy: -71.214 Base-Backbone interact. energy: 0.373 local terms energy: -81.838405 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -17.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -216.057600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.057600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.057600 (E_RNA) where: Base-Base interactions energy: -135.277 where: short stacking energy: -64.593 Base-Backbone interact. energy: -0.002 local terms energy: -80.777969 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -21.845 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: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -172.458630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.458630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.458630 (E_RNA) where: Base-Base interactions energy: -107.922 where: short stacking energy: -45.057 Base-Backbone interact. energy: -0.218 local terms energy: -64.318410 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -10.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -98.027499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.027499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.027499 (E_RNA) where: Base-Base interactions energy: -43.033 where: short stacking energy: -32.897 Base-Backbone interact. energy: -0.096 local terms energy: -54.898534 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -3.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -104.369304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.369304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.369304 (E_RNA) where: Base-Base interactions energy: -49.249 where: short stacking energy: -39.998 Base-Backbone interact. energy: -0.015 local terms energy: -55.105264 where: bonds (distance) C4'-P energy: -7.514 bonds (distance) P-C4' energy: -10.090 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -13.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -93.987652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.987652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.987652 (E_RNA) where: Base-Base interactions energy: -42.289 where: short stacking energy: -19.218 Base-Backbone interact. energy: -0.026 local terms energy: -51.672758 where: bonds (distance) C4'-P energy: -7.127 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -8.344 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: 300 Temperature: 1.300000 Total energy: -77.008539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.008539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.008539 (E_RNA) where: Base-Base interactions energy: -23.706 where: short stacking energy: -20.062 Base-Backbone interact. energy: -0.266 local terms energy: -53.036778 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -69.015734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.015734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.015734 (E_RNA) where: Base-Base interactions energy: -28.455 where: short stacking energy: -14.725 Base-Backbone interact. energy: -0.229 local terms energy: -40.332023 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -11.126 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: 6.198 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: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -214.180362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.180362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.180362 (E_RNA) where: Base-Base interactions energy: -132.528 where: short stacking energy: -65.021 Base-Backbone interact. energy: -0.002 local terms energy: -81.650344 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -19.920 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: 301 Temperature: 0.950000 Total energy: -217.693433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.693433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.693433 (E_RNA) where: Base-Base interactions energy: -141.823 where: short stacking energy: -67.796 Base-Backbone interact. energy: -0.009 local terms energy: -75.861341 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -19.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -224.175341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.175341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.175341 (E_RNA) where: Base-Base interactions energy: -142.728 where: short stacking energy: -75.115 Base-Backbone interact. energy: -0.000 local terms energy: -81.447090 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -11.603 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -180.310228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.310228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.310228 (E_RNA) where: Base-Base interactions energy: -112.206 where: short stacking energy: -53.871 Base-Backbone interact. energy: -0.052 local terms energy: -68.052062 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -14.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -198.286293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.286293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.286293 (E_RNA) where: Base-Base interactions energy: -133.321 where: short stacking energy: -65.589 Base-Backbone interact. energy: 0.406 local terms energy: -65.370841 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -11.565 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -15.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -86.437359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.437359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.437359 (E_RNA) where: Base-Base interactions energy: -39.745 where: short stacking energy: -22.809 Base-Backbone interact. energy: -0.207 local terms energy: -46.485780 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -3.994 tors. eta vs tors. theta energy: -6.212 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: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -95.624251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.624251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.624251 (E_RNA) where: Base-Base interactions energy: -42.902 where: short stacking energy: -26.687 Base-Backbone interact. energy: -0.036 local terms energy: -52.686800 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -2.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -103.657574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.657574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.657574 (E_RNA) where: Base-Base interactions energy: -51.591 where: short stacking energy: -31.066 Base-Backbone interact. energy: -0.343 local terms energy: -51.724451 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -12.251 flat angles P-C4'-P energy: -10.912 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: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -80.142276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.142276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.142276 (E_RNA) where: Base-Base interactions energy: -37.976 where: short stacking energy: -28.874 Base-Backbone interact. energy: 0.527 local terms energy: -42.693215 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -11.112 flat angles C4'-P-C4' energy: -10.367 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: 1.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -70.911509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.911509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.911509 (E_RNA) where: Base-Base interactions energy: -19.198 where: short stacking energy: -13.191 Base-Backbone interact. energy: -0.296 local terms energy: -51.417397 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: 1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -221.742439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.742439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.742439 (E_RNA) where: Base-Base interactions energy: -140.431 where: short stacking energy: -66.822 Base-Backbone interact. energy: -0.873 local terms energy: -80.438707 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -21.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -218.281323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.281323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.281323 (E_RNA) where: Base-Base interactions energy: -137.243 where: short stacking energy: -68.444 Base-Backbone interact. energy: -0.002 local terms energy: -81.035486 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -23.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -221.680555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.680555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.680555 (E_RNA) where: Base-Base interactions energy: -141.169 where: short stacking energy: -66.960 Base-Backbone interact. energy: -0.009 local terms energy: -80.502380 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -21.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -169.541514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.541514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.541514 (E_RNA) where: Base-Base interactions energy: -109.585 where: short stacking energy: -46.036 Base-Backbone interact. energy: -0.488 local terms energy: -59.467780 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -12.047 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: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -197.451988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.451988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.451988 (E_RNA) where: Base-Base interactions energy: -125.639 where: short stacking energy: -54.903 Base-Backbone interact. energy: -0.000 local terms energy: -71.813084 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -11.264 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -126.674747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.674747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.674747 (E_RNA) where: Base-Base interactions energy: -74.211 where: short stacking energy: -45.231 Base-Backbone interact. energy: -0.081 local terms energy: -52.382444 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -10.264 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -4.255 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: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -92.824727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.824727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.824727 (E_RNA) where: Base-Base interactions energy: -41.178 where: short stacking energy: -29.360 Base-Backbone interact. energy: -0.306 local terms energy: -51.340113 where: bonds (distance) C4'-P energy: -9.901 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -5.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -90.364952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.364952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.364952 (E_RNA) where: Base-Base interactions energy: -31.878 where: short stacking energy: -31.878 Base-Backbone interact. energy: -0.391 local terms energy: -58.096165 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -6.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -81.440564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.440564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.440564 (E_RNA) where: Base-Base interactions energy: -32.822 where: short stacking energy: -27.277 Base-Backbone interact. energy: 0.502 local terms energy: -49.119751 where: bonds (distance) C4'-P energy: -8.787 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -4.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -78.211757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.211757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.211757 (E_RNA) where: Base-Base interactions energy: -30.101 where: short stacking energy: -25.487 Base-Backbone interact. energy: -0.139 local terms energy: -47.971738 where: bonds (distance) C4'-P energy: -8.887 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -227.098250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.098250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.098250 (E_RNA) where: Base-Base interactions energy: -145.473 where: short stacking energy: -76.988 Base-Backbone interact. energy: -0.001 local terms energy: -81.624493 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -10.422 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: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -220.837243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.837243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.837243 (E_RNA) where: Base-Base interactions energy: -141.827 where: short stacking energy: -70.630 Base-Backbone interact. energy: -0.003 local terms energy: -79.007226 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -22.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -218.168213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.168213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.168213 (E_RNA) where: Base-Base interactions energy: -140.794 where: short stacking energy: -72.319 Base-Backbone interact. energy: 0.217 local terms energy: -77.590953 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -21.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -199.111546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.111546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.111546 (E_RNA) where: Base-Base interactions energy: -123.910 where: short stacking energy: -58.899 Base-Backbone interact. energy: -0.660 local terms energy: -74.541459 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -11.472 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -18.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -167.569324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.569324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.569324 (E_RNA) where: Base-Base interactions energy: -105.770 where: short stacking energy: -51.568 Base-Backbone interact. energy: -0.102 local terms energy: -61.696808 where: bonds (distance) C4'-P energy: -8.105 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -14.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -114.107861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.107861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.107861 (E_RNA) where: Base-Base interactions energy: -61.211 where: short stacking energy: -37.147 Base-Backbone interact. energy: -1.080 local terms energy: -51.817086 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -6.015 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: 303 Temperature: 1.200000 Total energy: -86.810975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.810975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.810975 (E_RNA) where: Base-Base interactions energy: -32.027 where: short stacking energy: -23.737 Base-Backbone interact. energy: -0.039 local terms energy: -54.744984 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: 2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -106.879972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.879972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.879972 (E_RNA) where: Base-Base interactions energy: -46.354 where: short stacking energy: -35.119 Base-Backbone interact. energy: -0.059 local terms energy: -60.467064 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: -6.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -81.988003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.988003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.988003 (E_RNA) where: Base-Base interactions energy: -35.678 where: short stacking energy: -29.401 Base-Backbone interact. energy: -0.242 local terms energy: -46.067873 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: 1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -88.836933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.836933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.836933 (E_RNA) where: Base-Base interactions energy: -50.213 where: short stacking energy: -27.190 Base-Backbone interact. energy: 0.903 local terms energy: -39.527043 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -8.983 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -2.020 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -223.408366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.408366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.408366 (E_RNA) where: Base-Base interactions energy: -142.811 where: short stacking energy: -71.822 Base-Backbone interact. energy: -0.000 local terms energy: -80.597057 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -21.643 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: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -223.288189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.288189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.288189 (E_RNA) where: Base-Base interactions energy: -146.127 where: short stacking energy: -75.349 Base-Backbone interact. energy: -0.007 local terms energy: -77.154280 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -18.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -210.172989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.172989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.172989 (E_RNA) where: Base-Base interactions energy: -138.380 where: short stacking energy: -73.317 Base-Backbone interact. energy: -0.081 local terms energy: -71.711751 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -18.418 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: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -208.346066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.346066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.346066 (E_RNA) where: Base-Base interactions energy: -136.502 where: short stacking energy: -66.230 Base-Backbone interact. energy: -0.349 local terms energy: -71.495500 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -177.423550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.423550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.423550 (E_RNA) where: Base-Base interactions energy: -111.281 where: short stacking energy: -54.928 Base-Backbone interact. energy: -0.036 local terms energy: -66.106489 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -12.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -116.468813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.468813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.468813 (E_RNA) where: Base-Base interactions energy: -60.940 where: short stacking energy: -32.507 Base-Backbone interact. energy: -0.360 local terms energy: -55.168624 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -7.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -91.971852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.971852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.971852 (E_RNA) where: Base-Base interactions energy: -29.944 where: short stacking energy: -29.047 Base-Backbone interact. energy: -0.005 local terms energy: -62.022354 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -86.589018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.589018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.589018 (E_RNA) where: Base-Base interactions energy: -33.588 where: short stacking energy: -21.564 Base-Backbone interact. energy: -0.618 local terms energy: -52.382256 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -9.877 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -80.667972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.667972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.667972 (E_RNA) where: Base-Base interactions energy: -39.409 where: short stacking energy: -37.428 Base-Backbone interact. energy: -0.142 local terms energy: -41.117091 where: bonds (distance) C4'-P energy: -9.339 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -10.804 flat angles P-C4'-P energy: -3.697 tors. eta vs tors. theta energy: -3.071 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: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -80.411377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.411377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.411377 (E_RNA) where: Base-Base interactions energy: -31.023 where: short stacking energy: -28.915 Base-Backbone interact. energy: -0.091 local terms energy: -49.297075 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -10.542 flat angles C4'-P-C4' energy: -8.327 flat angles P-C4'-P energy: -5.647 tors. eta vs tors. theta energy: -8.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -224.491906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.491906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.491906 (E_RNA) where: Base-Base interactions energy: -145.942 where: short stacking energy: -74.893 Base-Backbone interact. energy: -0.002 local terms energy: -78.547944 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -9.181 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: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -224.931297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.931297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.931297 (E_RNA) where: Base-Base interactions energy: -148.183 where: short stacking energy: -68.406 Base-Backbone interact. energy: -0.001 local terms energy: -76.747701 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -17.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -224.548194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.548194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.548194 (E_RNA) where: Base-Base interactions energy: -143.624 where: short stacking energy: -70.834 Base-Backbone interact. energy: -0.348 local terms energy: -80.576186 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -21.659 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: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -207.625759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.625759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.625759 (E_RNA) where: Base-Base interactions energy: -133.513 where: short stacking energy: -59.931 Base-Backbone interact. energy: -0.180 local terms energy: -73.933136 where: bonds (distance) C4'-P energy: -9.007 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -8.076 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: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -160.939474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.939474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.939474 (E_RNA) where: Base-Base interactions energy: -95.401 where: short stacking energy: -51.274 Base-Backbone interact. energy: -0.141 local terms energy: -65.397417 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -11.404 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -16.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -93.784870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.784870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.784870 (E_RNA) where: Base-Base interactions energy: -37.695 where: short stacking energy: -32.905 Base-Backbone interact. energy: 0.224 local terms energy: -56.313710 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -2.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -96.847049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.847049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.847049 (E_RNA) where: Base-Base interactions energy: -47.588 where: short stacking energy: -22.983 Base-Backbone interact. energy: -0.166 local terms energy: -49.093052 where: bonds (distance) C4'-P energy: -10.858 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -12.049 flat angles P-C4'-P energy: -5.315 tors. eta vs tors. theta energy: -6.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -81.318194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.318194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.318194 (E_RNA) where: Base-Base interactions energy: -37.932 where: short stacking energy: -35.876 Base-Backbone interact. energy: 0.993 local terms energy: -44.379042 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -2.598 tors. eta vs tors. theta energy: -2.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -92.667548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.667548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.667548 (E_RNA) where: Base-Base interactions energy: -49.353 where: short stacking energy: -26.244 Base-Backbone interact. energy: -0.332 local terms energy: -42.981778 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -11.547 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: 0.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -69.979462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.979462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.979462 (E_RNA) where: Base-Base interactions energy: -22.737 where: short stacking energy: -22.580 Base-Backbone interact. energy: -0.079 local terms energy: -47.163332 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -220.191266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.191266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.191266 (E_RNA) where: Base-Base interactions energy: -136.741 where: short stacking energy: -65.957 Base-Backbone interact. energy: -0.057 local terms energy: -83.392956 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -21.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -219.500359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.500359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.500359 (E_RNA) where: Base-Base interactions energy: -142.758 where: short stacking energy: -74.672 Base-Backbone interact. energy: -0.155 local terms energy: -76.587772 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -10.898 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: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -226.704792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.704792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.704792 (E_RNA) where: Base-Base interactions energy: -147.767 where: short stacking energy: -75.972 Base-Backbone interact. energy: -0.001 local terms energy: -78.937306 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -20.975 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: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -210.713393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.713393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.713393 (E_RNA) where: Base-Base interactions energy: -137.948 where: short stacking energy: -66.316 Base-Backbone interact. energy: -0.113 local terms energy: -72.652478 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -6.103 tors. eta vs tors. theta energy: -20.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -173.694692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.694692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.694692 (E_RNA) where: Base-Base interactions energy: -108.372 where: short stacking energy: -49.804 Base-Backbone interact. energy: -0.271 local terms energy: -65.051920 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -10.448 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -12.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -96.405147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.405147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.405147 (E_RNA) where: Base-Base interactions energy: -43.868 where: short stacking energy: -37.388 Base-Backbone interact. energy: 0.080 local terms energy: -52.617548 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -12.793 flat angles C4'-P-C4' energy: -10.590 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -6.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -105.452605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.452605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.452605 (E_RNA) where: Base-Base interactions energy: -52.650 where: short stacking energy: -17.743 Base-Backbone interact. energy: -1.489 local terms energy: -51.313297 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -12.532 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -80.117023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.117023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.117023 (E_RNA) where: Base-Base interactions energy: -33.147 where: short stacking energy: -33.147 Base-Backbone interact. energy: -0.016 local terms energy: -46.953669 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -3.021 tors. eta vs tors. theta energy: -4.716 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: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -89.625743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.625743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.625743 (E_RNA) where: Base-Base interactions energy: -47.166 where: short stacking energy: -25.477 Base-Backbone interact. energy: 0.613 local terms energy: -43.073567 where: bonds (distance) C4'-P energy: -10.311 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -11.223 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -0.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -68.144047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.144047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.144047 (E_RNA) where: Base-Base interactions energy: -19.092 where: short stacking energy: -18.953 Base-Backbone interact. energy: -0.146 local terms energy: -48.905803 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -7.000 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -1.895 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: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -221.835365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.835365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.835365 (E_RNA) where: Base-Base interactions energy: -147.328 where: short stacking energy: -67.634 Base-Backbone interact. energy: -0.033 local terms energy: -74.473540 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -20.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -227.110154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.110154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.110154 (E_RNA) where: Base-Base interactions energy: -151.965 where: short stacking energy: -73.571 Base-Backbone interact. energy: -0.412 local terms energy: -74.733324 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -20.755 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: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -220.451360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.451360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.451360 (E_RNA) where: Base-Base interactions energy: -140.292 where: short stacking energy: -65.703 Base-Backbone interact. energy: -0.158 local terms energy: -80.001927 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -197.049756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.049756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.049756 (E_RNA) where: Base-Base interactions energy: -126.957 where: short stacking energy: -58.535 Base-Backbone interact. energy: -0.001 local terms energy: -70.091735 where: bonds (distance) C4'-P energy: -10.946 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -172.991077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.991077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.991077 (E_RNA) where: Base-Base interactions energy: -110.519 where: short stacking energy: -57.607 Base-Backbone interact. energy: -0.079 local terms energy: -62.392991 where: bonds (distance) C4'-P energy: -8.808 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -14.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -103.410413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.410413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.410413 (E_RNA) where: Base-Base interactions energy: -48.783 where: short stacking energy: -37.653 Base-Backbone interact. energy: -0.546 local terms energy: -54.081326 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -2.465 tors. eta vs tors. theta energy: -5.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -93.369806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.369806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.369806 (E_RNA) where: Base-Base interactions energy: -37.971 where: short stacking energy: -38.071 Base-Backbone interact. energy: -0.151 local terms energy: -55.247688 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -4.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -85.237924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.237924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.237924 (E_RNA) where: Base-Base interactions energy: -28.930 where: short stacking energy: -16.495 Base-Backbone interact. energy: 0.988 local terms energy: -57.296602 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -4.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -85.346234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.346234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.346234 (E_RNA) where: Base-Base interactions energy: -37.840 where: short stacking energy: -35.439 Base-Backbone interact. energy: -0.074 local terms energy: -47.432897 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -10.580 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -70.561308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.561308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.561308 (E_RNA) where: Base-Base interactions energy: -23.636 where: short stacking energy: -21.753 Base-Backbone interact. energy: -0.042 local terms energy: -46.883853 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: -0.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -230.370440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.370440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.370440 (E_RNA) where: Base-Base interactions energy: -151.361 where: short stacking energy: -77.247 Base-Backbone interact. energy: -0.001 local terms energy: -79.008217 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -218.676538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.676538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.676538 (E_RNA) where: Base-Base interactions energy: -140.471 where: short stacking energy: -70.609 Base-Backbone interact. energy: -0.000 local terms energy: -78.205191 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -9.620 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: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -218.504819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.504819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.504819 (E_RNA) where: Base-Base interactions energy: -137.427 where: short stacking energy: -67.882 Base-Backbone interact. energy: -0.004 local terms energy: -81.074401 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -19.463 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: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -215.227716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.227716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.227716 (E_RNA) where: Base-Base interactions energy: -140.152 where: short stacking energy: -69.000 Base-Backbone interact. energy: -0.006 local terms energy: -75.069782 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -12.204 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -22.248 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: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -172.555774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.555774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.555774 (E_RNA) where: Base-Base interactions energy: -108.259 where: short stacking energy: -42.566 Base-Backbone interact. energy: -0.259 local terms energy: -64.037741 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -9.036 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: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -108.289471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.289471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.289471 (E_RNA) where: Base-Base interactions energy: -52.641 where: short stacking energy: -38.199 Base-Backbone interact. energy: -0.163 local terms energy: -55.485563 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -8.916 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: -8.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -83.447042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.447042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.447042 (E_RNA) where: Base-Base interactions energy: -27.272 where: short stacking energy: -21.945 Base-Backbone interact. energy: -0.254 local terms energy: -55.921154 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -7.186 tors. eta vs tors. theta energy: -5.869 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: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -75.720132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.720132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.720132 (E_RNA) where: Base-Base interactions energy: -22.851 where: short stacking energy: -22.851 Base-Backbone interact. energy: -0.085 local terms energy: -52.783700 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: 0.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -79.263147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.263147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.263147 (E_RNA) where: Base-Base interactions energy: -28.435 where: short stacking energy: -26.450 Base-Backbone interact. energy: -0.810 local terms energy: -50.018289 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -11.488 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -2.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -75.183489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.183489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.183489 (E_RNA) where: Base-Base interactions energy: -27.923 where: short stacking energy: -27.923 Base-Backbone interact. energy: 0.318 local terms energy: -47.579007 where: bonds (distance) C4'-P energy: -9.811 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -10.211 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -226.915703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.915703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.915703 (E_RNA) where: Base-Base interactions energy: -144.410 where: short stacking energy: -70.462 Base-Backbone interact. energy: -0.000 local terms energy: -82.505555 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -21.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -216.954054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.954054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.954054 (E_RNA) where: Base-Base interactions energy: -144.744 where: short stacking energy: -70.729 Base-Backbone interact. energy: -0.003 local terms energy: -72.207504 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -189.847040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.847040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.847040 (E_RNA) where: Base-Base interactions energy: -118.972 where: short stacking energy: -58.706 Base-Backbone interact. energy: 0.730 local terms energy: -71.604468 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -16.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -189.176772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.176772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.176772 (E_RNA) where: Base-Base interactions energy: -125.435 where: short stacking energy: -56.517 Base-Backbone interact. energy: -0.005 local terms energy: -63.735950 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -15.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -174.013413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.013413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.013413 (E_RNA) where: Base-Base interactions energy: -106.079 where: short stacking energy: -50.799 Base-Backbone interact. energy: -0.147 local terms energy: -67.787408 where: bonds (distance) C4'-P energy: -10.620 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -12.677 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -100.939242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.939242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.939242 (E_RNA) where: Base-Base interactions energy: -51.860 where: short stacking energy: -31.689 Base-Backbone interact. energy: 1.908 local terms energy: -50.987617 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -7.744 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -6.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -90.560449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.560449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.560449 (E_RNA) where: Base-Base interactions energy: -27.207 where: short stacking energy: -24.331 Base-Backbone interact. energy: -0.293 local terms energy: -63.061026 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -6.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -82.824072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.824072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.824072 (E_RNA) where: Base-Base interactions energy: -36.524 where: short stacking energy: -36.179 Base-Backbone interact. energy: -0.057 local terms energy: -46.242340 where: bonds (distance) C4'-P energy: -5.517 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -4.540 tors. eta vs tors. theta energy: -6.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -80.556503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.556503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.556503 (E_RNA) where: Base-Base interactions energy: -30.614 where: short stacking energy: -30.429 Base-Backbone interact. energy: -0.037 local terms energy: -49.905066 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -10.204 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -3.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -78.116991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.116991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.116991 (E_RNA) where: Base-Base interactions energy: -31.319 where: short stacking energy: -16.050 Base-Backbone interact. energy: 0.000 local terms energy: -46.798278 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -4.739 tors. eta vs tors. theta energy: 4.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -221.664104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.664104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.664104 (E_RNA) where: Base-Base interactions energy: -142.397 where: short stacking energy: -70.882 Base-Backbone interact. energy: -0.001 local terms energy: -79.266024 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -223.246959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.246959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.246959 (E_RNA) where: Base-Base interactions energy: -150.050 where: short stacking energy: -72.838 Base-Backbone interact. energy: -0.013 local terms energy: -73.183886 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -21.485 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: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -200.593659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.593659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.593659 (E_RNA) where: Base-Base interactions energy: -127.648 where: short stacking energy: -57.662 Base-Backbone interact. energy: -1.077 local terms energy: -71.868974 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -12.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -192.748196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.748196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.748196 (E_RNA) where: Base-Base interactions energy: -122.202 where: short stacking energy: -57.232 Base-Backbone interact. energy: -0.123 local terms energy: -70.423508 where: bonds (distance) C4'-P energy: -7.335 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -20.981 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: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -168.519429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.519429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.519429 (E_RNA) where: Base-Base interactions energy: -109.927 where: short stacking energy: -48.715 Base-Backbone interact. energy: -0.408 local terms energy: -58.184393 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -11.312 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -11.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -91.342148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.342148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.342148 (E_RNA) where: Base-Base interactions energy: -38.652 where: short stacking energy: -38.652 Base-Backbone interact. energy: -0.064 local terms energy: -52.626432 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -11.527 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -3.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -97.902589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.902589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.902589 (E_RNA) where: Base-Base interactions energy: -49.370 where: short stacking energy: -22.975 Base-Backbone interact. energy: -0.203 local terms energy: -48.329825 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: 4.114 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: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -92.252914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.252914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.252914 (E_RNA) where: Base-Base interactions energy: -36.282 where: short stacking energy: -31.041 Base-Backbone interact. energy: 0.197 local terms energy: -56.168120 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -8.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -82.434854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.434854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.434854 (E_RNA) where: Base-Base interactions energy: -32.340 where: short stacking energy: -23.301 Base-Backbone interact. energy: 0.696 local terms energy: -50.790678 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -0.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -70.204835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.204835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.204835 (E_RNA) where: Base-Base interactions energy: -27.114 where: short stacking energy: -27.914 Base-Backbone interact. energy: 1.075 local terms energy: -44.165488 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -12.469 flat angles C4'-P-C4' energy: -8.706 flat angles P-C4'-P energy: -4.403 tors. eta vs tors. theta energy: -4.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -217.535486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.535486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.535486 (E_RNA) where: Base-Base interactions energy: -138.801 where: short stacking energy: -69.295 Base-Backbone interact. energy: -0.531 local terms energy: -78.203488 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -223.076546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.076546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.076546 (E_RNA) where: Base-Base interactions energy: -140.943 where: short stacking energy: -65.401 Base-Backbone interact. energy: -0.026 local terms energy: -82.108032 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -21.603 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: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -226.722002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.722002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.722002 (E_RNA) where: Base-Base interactions energy: -152.123 where: short stacking energy: -79.066 Base-Backbone interact. energy: -0.005 local terms energy: -74.593877 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -19.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -185.078428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.078428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.078428 (E_RNA) where: Base-Base interactions energy: -114.372 where: short stacking energy: -55.407 Base-Backbone interact. energy: -1.032 local terms energy: -69.674740 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -12.390 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -16.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -165.023982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.023982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.023982 (E_RNA) where: Base-Base interactions energy: -104.715 where: short stacking energy: -45.943 Base-Backbone interact. energy: -0.230 local terms energy: -60.078661 where: bonds (distance) C4'-P energy: -10.480 bonds (distance) P-C4' energy: -7.724 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -11.092 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: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -94.729495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.729495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.729495 (E_RNA) where: Base-Base interactions energy: -47.273 where: short stacking energy: -43.932 Base-Backbone interact. energy: -0.126 local terms energy: -47.329693 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -3.828 flat angles C4'-P-C4' energy: -10.657 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -8.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -95.710877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.710877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.710877 (E_RNA) where: Base-Base interactions energy: -52.479 where: short stacking energy: -29.870 Base-Backbone interact. energy: 0.446 local terms energy: -43.678072 where: bonds (distance) C4'-P energy: -9.260 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -5.856 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -3.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -80.333763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.333763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.333763 (E_RNA) where: Base-Base interactions energy: -29.998 where: short stacking energy: -22.261 Base-Backbone interact. energy: -0.108 local terms energy: -50.228154 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -83.182226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.182226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.182226 (E_RNA) where: Base-Base interactions energy: -33.491 where: short stacking energy: -15.068 Base-Backbone interact. energy: -0.242 local terms energy: -49.449678 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: 0.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -78.827558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.827558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.827558 (E_RNA) where: Base-Base interactions energy: -27.161 where: short stacking energy: -18.334 Base-Backbone interact. energy: -0.004 local terms energy: -51.662771 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -3.513 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: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -229.457739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.457739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.457739 (E_RNA) where: Base-Base interactions energy: -145.172 where: short stacking energy: -70.180 Base-Backbone interact. energy: -0.001 local terms energy: -84.284569 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -211.330999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.330999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.330999 (E_RNA) where: Base-Base interactions energy: -136.370 where: short stacking energy: -65.649 Base-Backbone interact. energy: -0.002 local terms energy: -74.958277 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -20.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -224.671472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.671472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.671472 (E_RNA) where: Base-Base interactions energy: -146.888 where: short stacking energy: -65.909 Base-Backbone interact. energy: 0.017 local terms energy: -77.800037 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -199.813881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.813881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.813881 (E_RNA) where: Base-Base interactions energy: -133.766 where: short stacking energy: -63.231 Base-Backbone interact. energy: 0.249 local terms energy: -66.296834 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -15.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -183.970964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.970964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.970964 (E_RNA) where: Base-Base interactions energy: -118.122 where: short stacking energy: -55.348 Base-Backbone interact. energy: -0.106 local terms energy: -65.743033 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -11.164 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -15.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -92.914760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.914760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.914760 (E_RNA) where: Base-Base interactions energy: -39.458 where: short stacking energy: -30.880 Base-Backbone interact. energy: 0.529 local terms energy: -53.985584 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -10.544 flat angles C4'-P-C4' energy: -11.043 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -5.669 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: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -84.442866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.442866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.442866 (E_RNA) where: Base-Base interactions energy: -39.524 where: short stacking energy: -24.552 Base-Backbone interact. energy: -0.187 local terms energy: -44.731733 where: bonds (distance) C4'-P energy: -10.803 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: 0.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -87.452716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.452716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.452716 (E_RNA) where: Base-Base interactions energy: -32.466 where: short stacking energy: -23.271 Base-Backbone interact. energy: -0.174 local terms energy: -54.813031 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -11.491 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -4.128 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: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -98.597458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.597458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.597458 (E_RNA) where: Base-Base interactions energy: -53.704 where: short stacking energy: -22.024 Base-Backbone interact. energy: -0.177 local terms energy: -44.717261 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -10.570 flat angles P-C4'-P energy: -3.423 tors. eta vs tors. theta energy: -4.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -85.968566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.968566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.968566 (E_RNA) where: Base-Base interactions energy: -36.837 where: short stacking energy: -19.376 Base-Backbone interact. energy: -0.227 local terms energy: -48.904621 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -11.943 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -2.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -237.916426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.916426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.916426 (E_RNA) where: Base-Base interactions energy: -158.007 where: short stacking energy: -77.279 Base-Backbone interact. energy: -0.006 local terms energy: -79.903159 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -21.126 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: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -223.192178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.192178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.192178 (E_RNA) where: Base-Base interactions energy: -145.539 where: short stacking energy: -70.948 Base-Backbone interact. energy: -0.171 local terms energy: -77.482184 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -22.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -213.415115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.415115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.415115 (E_RNA) where: Base-Base interactions energy: -133.587 where: short stacking energy: -67.311 Base-Backbone interact. energy: -0.088 local terms energy: -79.740199 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -20.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -217.480920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.480920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.480920 (E_RNA) where: Base-Base interactions energy: -146.650 where: short stacking energy: -68.072 Base-Backbone interact. energy: -0.029 local terms energy: -70.801792 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -11.391 flat angles P-C4'-P energy: -13.472 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: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -169.553956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.553956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.553956 (E_RNA) where: Base-Base interactions energy: -106.260 where: short stacking energy: -52.041 Base-Backbone interact. energy: 0.321 local terms energy: -63.614932 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -11.369 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -16.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -99.484514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.484514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.484514 (E_RNA) where: Base-Base interactions energy: -41.776 where: short stacking energy: -41.269 Base-Backbone interact. energy: 0.034 local terms energy: -57.742017 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -10.733 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -84.741425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.741425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.741425 (E_RNA) where: Base-Base interactions energy: -36.429 where: short stacking energy: -26.504 Base-Backbone interact. energy: -0.011 local terms energy: -48.301691 where: bonds (distance) C4'-P energy: -10.120 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -1.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -86.290929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.290929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.290929 (E_RNA) where: Base-Base interactions energy: -27.805 where: short stacking energy: -24.464 Base-Backbone interact. energy: -0.299 local terms energy: -58.187565 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -4.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -71.129658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.129658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.129658 (E_RNA) where: Base-Base interactions energy: -23.454 where: short stacking energy: -9.197 Base-Backbone interact. energy: -0.315 local terms energy: -47.360943 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: 2.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -67.894853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.894853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.894853 (E_RNA) where: Base-Base interactions energy: -15.953 where: short stacking energy: -15.078 Base-Backbone interact. energy: -0.146 local terms energy: -51.795758 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -0.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -224.227281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.227281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.227281 (E_RNA) where: Base-Base interactions energy: -144.613 where: short stacking energy: -74.248 Base-Backbone interact. energy: -0.009 local terms energy: -79.606175 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -21.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -226.803576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.803576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.803576 (E_RNA) where: Base-Base interactions energy: -144.370 where: short stacking energy: -66.920 Base-Backbone interact. energy: -0.608 local terms energy: -81.825415 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -20.533 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: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -211.551933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.551933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.551933 (E_RNA) where: Base-Base interactions energy: -138.634 where: short stacking energy: -63.097 Base-Backbone interact. energy: -0.054 local terms energy: -72.863559 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -11.312 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -17.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -216.575936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.575936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.575936 (E_RNA) where: Base-Base interactions energy: -140.464 where: short stacking energy: -70.541 Base-Backbone interact. energy: -0.000 local terms energy: -76.111411 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -6.452 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -113.716300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.716300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.716300 (E_RNA) where: Base-Base interactions energy: -48.736 where: short stacking energy: -44.181 Base-Backbone interact. energy: -0.115 local terms energy: -64.865988 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -13.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -150.573898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.573898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.573898 (E_RNA) where: Base-Base interactions energy: -87.143 where: short stacking energy: -50.810 Base-Backbone interact. energy: 0.849 local terms energy: -64.280409 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -10.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -122.997446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.997446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.997446 (E_RNA) where: Base-Base interactions energy: -62.314 where: short stacking energy: -34.122 Base-Backbone interact. energy: -1.321 local terms energy: -59.362195 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -13.026 flat angles C4'-P-C4' energy: -12.041 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -10.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -84.611415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.611415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.611415 (E_RNA) where: Base-Base interactions energy: -30.179 where: short stacking energy: -23.857 Base-Backbone interact. energy: -0.312 local terms energy: -54.121104 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -0.011 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: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -77.199772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.199772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.199772 (E_RNA) where: Base-Base interactions energy: -27.899 where: short stacking energy: -27.899 Base-Backbone interact. energy: -0.108 local terms energy: -49.193476 where: bonds (distance) C4'-P energy: -9.488 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -0.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -72.103271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.103271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.103271 (E_RNA) where: Base-Base interactions energy: -22.098 where: short stacking energy: -16.392 Base-Backbone interact. energy: -0.166 local terms energy: -49.840171 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -5.595 tors. eta vs tors. theta energy: -0.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -226.082938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.082938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.082938 (E_RNA) where: Base-Base interactions energy: -144.453 where: short stacking energy: -71.323 Base-Backbone interact. energy: -0.027 local terms energy: -81.603168 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -223.767648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.767648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.767648 (E_RNA) where: Base-Base interactions energy: -144.256 where: short stacking energy: -73.683 Base-Backbone interact. energy: -0.004 local terms energy: -79.507575 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -20.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -214.631247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.631247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.631247 (E_RNA) where: Base-Base interactions energy: -140.409 where: short stacking energy: -66.593 Base-Backbone interact. energy: -0.042 local terms energy: -74.180432 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -21.268 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: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -199.161266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.161266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.161266 (E_RNA) where: Base-Base interactions energy: -127.422 where: short stacking energy: -63.972 Base-Backbone interact. energy: -0.137 local terms energy: -71.601826 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -100.181913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.181913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.181913 (E_RNA) where: Base-Base interactions energy: -46.282 where: short stacking energy: -39.430 Base-Backbone interact. energy: -0.003 local terms energy: -53.896730 where: bonds (distance) C4'-P energy: -9.268 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -7.353 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: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -98.797391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.797391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.797391 (E_RNA) where: Base-Base interactions energy: -42.038 where: short stacking energy: -33.384 Base-Backbone interact. energy: -0.962 local terms energy: -55.798189 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -10.907 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -4.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -124.433143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.433143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.433143 (E_RNA) where: Base-Base interactions energy: -82.807 where: short stacking energy: -32.628 Base-Backbone interact. energy: -0.343 local terms energy: -41.283791 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -6.665 flat angles P-C4'-P energy: -6.347 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: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -86.866999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.866999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.866999 (E_RNA) where: Base-Base interactions energy: -35.724 where: short stacking energy: -30.474 Base-Backbone interact. energy: -0.125 local terms energy: -51.017514 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -2.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -77.825328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.825328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.825328 (E_RNA) where: Base-Base interactions energy: -32.953 where: short stacking energy: -26.899 Base-Backbone interact. energy: -0.824 local terms energy: -44.048139 where: bonds (distance) C4'-P energy: -10.625 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -7.550 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -3.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -74.158038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.158038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.158038 (E_RNA) where: Base-Base interactions energy: -15.484 where: short stacking energy: -15.484 Base-Backbone interact. energy: -0.216 local terms energy: -58.458355 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -2.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -230.791628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.791628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.791628 (E_RNA) where: Base-Base interactions energy: -146.459 where: short stacking energy: -72.979 Base-Backbone interact. energy: -0.400 local terms energy: -83.932331 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -216.760721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.760721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.760721 (E_RNA) where: Base-Base interactions energy: -137.461 where: short stacking energy: -67.246 Base-Backbone interact. energy: 0.193 local terms energy: -79.492268 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -20.952 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: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -216.599480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.599480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.599480 (E_RNA) where: Base-Base interactions energy: -140.869 where: short stacking energy: -70.277 Base-Backbone interact. energy: -0.283 local terms energy: -75.448351 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -21.229 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: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -203.226845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.226845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.226845 (E_RNA) where: Base-Base interactions energy: -133.609 where: short stacking energy: -65.807 Base-Backbone interact. energy: -0.405 local terms energy: -69.212110 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -21.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -105.544255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.544255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.544255 (E_RNA) where: Base-Base interactions energy: -50.105 where: short stacking energy: -43.850 Base-Backbone interact. energy: -0.079 local terms energy: -55.360686 where: bonds (distance) C4'-P energy: -9.027 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -8.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -90.657403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.657403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.657403 (E_RNA) where: Base-Base interactions energy: -35.832 where: short stacking energy: -31.911 Base-Backbone interact. energy: -0.011 local terms energy: -54.814846 where: bonds (distance) C4'-P energy: -9.880 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -10.854 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -8.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -119.729113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.729113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.729113 (E_RNA) where: Base-Base interactions energy: -63.591 where: short stacking energy: -26.049 Base-Backbone interact. energy: -0.196 local terms energy: -55.942445 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -10.818 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -3.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -86.339624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.339624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.339624 (E_RNA) where: Base-Base interactions energy: -32.577 where: short stacking energy: -27.147 Base-Backbone interact. energy: -0.438 local terms energy: -53.324044 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -8.977 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -6.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -81.211628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.211628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.211628 (E_RNA) where: Base-Base interactions energy: -42.256 where: short stacking energy: -29.990 Base-Backbone interact. energy: -0.846 local terms energy: -38.109498 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -3.710 flat angles P-C4'-P energy: -3.777 tors. eta vs tors. theta energy: -6.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -77.721660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.721660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.721660 (E_RNA) where: Base-Base interactions energy: -25.038 where: short stacking energy: -25.038 Base-Backbone interact. energy: -0.147 local terms energy: -52.536474 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -8.672 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -3.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -229.162814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.162814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.162814 (E_RNA) where: Base-Base interactions energy: -149.972 where: short stacking energy: -74.454 Base-Backbone interact. energy: -0.309 local terms energy: -78.881750 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -20.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -223.189940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.189940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.189940 (E_RNA) where: Base-Base interactions energy: -150.379 where: short stacking energy: -73.418 Base-Backbone interact. energy: -0.006 local terms energy: -72.805576 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -8.777 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: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -218.587324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.587324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.587324 (E_RNA) where: Base-Base interactions energy: -142.520 where: short stacking energy: -71.872 Base-Backbone interact. energy: -0.001 local terms energy: -76.066491 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -22.386 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: 317 Temperature: 1.050000 Total energy: -202.379176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.379176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.379176 (E_RNA) where: Base-Base interactions energy: -129.664 where: short stacking energy: -66.645 Base-Backbone interact. energy: -0.508 local terms energy: -72.207074 where: bonds (distance) C4'-P energy: -9.816 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -7.225 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: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -100.793674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.793674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.793674 (E_RNA) where: Base-Base interactions energy: -44.399 where: short stacking energy: -39.349 Base-Backbone interact. energy: -0.671 local terms energy: -55.724020 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -9.679 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -9.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -115.325821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.325821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.325821 (E_RNA) where: Base-Base interactions energy: -73.383 where: short stacking energy: -18.411 Base-Backbone interact. energy: 2.568 local terms energy: -44.510788 where: bonds (distance) C4'-P energy: -10.501 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -8.501 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -0.800 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: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -92.639050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.639050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.639050 (E_RNA) where: Base-Base interactions energy: -44.755 where: short stacking energy: -34.266 Base-Backbone interact. energy: -0.055 local terms energy: -47.829388 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -9.921 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -1.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -100.111731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.111731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.111731 (E_RNA) where: Base-Base interactions energy: -40.143 where: short stacking energy: -34.556 Base-Backbone interact. energy: -0.623 local terms energy: -59.346097 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -89.787054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.787054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.787054 (E_RNA) where: Base-Base interactions energy: -36.065 where: short stacking energy: -33.152 Base-Backbone interact. energy: -0.019 local terms energy: -53.703248 where: bonds (distance) C4'-P energy: -9.911 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -7.800 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -7.924 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: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -78.499199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.499199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.499199 (E_RNA) where: Base-Base interactions energy: -20.393 where: short stacking energy: -20.393 Base-Backbone interact. energy: -0.022 local terms energy: -58.084387 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: 1.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -224.671866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.671866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.671866 (E_RNA) where: Base-Base interactions energy: -149.710 where: short stacking energy: -71.654 Base-Backbone interact. energy: -0.897 local terms energy: -74.064079 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -226.533986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.533986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.533986 (E_RNA) where: Base-Base interactions energy: -148.281 where: short stacking energy: -73.121 Base-Backbone interact. energy: -0.002 local terms energy: -78.251929 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -19.719 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: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -212.466922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.466922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.466922 (E_RNA) where: Base-Base interactions energy: -133.790 where: short stacking energy: -63.008 Base-Backbone interact. energy: -0.674 local terms energy: -78.002775 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -210.183792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.183792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.183792 (E_RNA) where: Base-Base interactions energy: -131.703 where: short stacking energy: -67.931 Base-Backbone interact. energy: 0.848 local terms energy: -79.329147 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -117.154437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.154437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.154437 (E_RNA) where: Base-Base interactions energy: -56.415 where: short stacking energy: -34.216 Base-Backbone interact. energy: -0.410 local terms energy: -60.329407 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -6.282 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -12.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -148.083839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.083839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.083839 (E_RNA) where: Base-Base interactions energy: -90.693 where: short stacking energy: -48.385 Base-Backbone interact. energy: -0.010 local terms energy: -57.380335 where: bonds (distance) C4'-P energy: -9.702 bonds (distance) P-C4' energy: -13.047 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: -16.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -84.637206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.637206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.637206 (E_RNA) where: Base-Base interactions energy: -30.321 where: short stacking energy: -27.231 Base-Backbone interact. energy: -0.556 local terms energy: -53.759955 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -8.342 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -5.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -87.221494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.221494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.221494 (E_RNA) where: Base-Base interactions energy: -39.269 where: short stacking energy: -30.844 Base-Backbone interact. energy: -0.095 local terms energy: -47.857745 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -11.182 flat angles C4'-P-C4' energy: -9.977 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -6.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -85.593402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.593402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.593402 (E_RNA) where: Base-Base interactions energy: -31.650 where: short stacking energy: -31.543 Base-Backbone interact. energy: -0.033 local terms energy: -53.910719 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -9.376 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -7.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -74.909542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.909542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.909542 (E_RNA) where: Base-Base interactions energy: -27.543 where: short stacking energy: -23.771 Base-Backbone interact. energy: -0.299 local terms energy: -47.067661 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -12.028 flat angles P-C4'-P energy: -5.663 tors. eta vs tors. theta energy: -1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -220.423747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.423747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.423747 (E_RNA) where: Base-Base interactions energy: -142.500 where: short stacking energy: -67.773 Base-Backbone interact. energy: -0.001 local terms energy: -77.922667 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -221.050060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.050060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.050060 (E_RNA) where: Base-Base interactions energy: -138.374 where: short stacking energy: -67.229 Base-Backbone interact. energy: -0.039 local terms energy: -82.637061 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -224.695310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.695310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.695310 (E_RNA) where: Base-Base interactions energy: -155.933 where: short stacking energy: -72.195 Base-Backbone interact. energy: -0.012 local terms energy: -68.750105 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -11.673 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -19.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -204.602756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.602756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.602756 (E_RNA) where: Base-Base interactions energy: -138.110 where: short stacking energy: -60.824 Base-Backbone interact. energy: -0.087 local terms energy: -66.405508 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -9.154 flat angles C4'-P-C4' energy: -12.520 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -20.607 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: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -140.422979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.422979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.422979 (E_RNA) where: Base-Base interactions energy: -76.058 where: short stacking energy: -53.010 Base-Backbone interact. energy: -0.008 local terms energy: -64.357604 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -10.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -139.597078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.597078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.597078 (E_RNA) where: Base-Base interactions energy: -87.042 where: short stacking energy: -42.549 Base-Backbone interact. energy: -0.386 local terms energy: -52.168747 where: bonds (distance) C4'-P energy: -11.251 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -11.475 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -7.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -94.765441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.765441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.765441 (E_RNA) where: Base-Base interactions energy: -35.885 where: short stacking energy: -26.074 Base-Backbone interact. energy: -0.442 local terms energy: -58.437728 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -5.394 tors. eta vs tors. theta energy: -6.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -83.088895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.088895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.088895 (E_RNA) where: Base-Base interactions energy: -29.949 where: short stacking energy: -28.900 Base-Backbone interact. energy: 0.344 local terms energy: -53.483343 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -8.364 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -6.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -76.024013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.024013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.024013 (E_RNA) where: Base-Base interactions energy: -27.302 where: short stacking energy: -22.355 Base-Backbone interact. energy: 0.807 local terms energy: -49.528624 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: 0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -73.322045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.322045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.322045 (E_RNA) where: Base-Base interactions energy: -31.724 where: short stacking energy: -19.741 Base-Backbone interact. energy: 0.459 local terms energy: -42.056763 where: bonds (distance) C4'-P energy: -10.899 bonds (distance) P-C4' energy: -8.922 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: 1.171 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: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -227.505529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.505529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.505529 (E_RNA) where: Base-Base interactions energy: -145.398 where: short stacking energy: -74.153 Base-Backbone interact. energy: -0.012 local terms energy: -82.095642 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -226.864327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.864327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.864327 (E_RNA) where: Base-Base interactions energy: -150.604 where: short stacking energy: -75.790 Base-Backbone interact. energy: -0.173 local terms energy: -76.086929 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -220.030275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.030275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.030275 (E_RNA) where: Base-Base interactions energy: -143.688 where: short stacking energy: -65.461 Base-Backbone interact. energy: -0.006 local terms energy: -76.336497 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -197.347732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.347732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.347732 (E_RNA) where: Base-Base interactions energy: -128.252 where: short stacking energy: -64.625 Base-Backbone interact. energy: -0.006 local terms energy: -69.089554 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -11.585 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -18.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -103.883961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.883961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.883961 (E_RNA) where: Base-Base interactions energy: -44.849 where: short stacking energy: -40.038 Base-Backbone interact. energy: -0.006 local terms energy: -59.028538 where: bonds (distance) C4'-P energy: -8.785 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -9.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -102.407055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.407055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.407055 (E_RNA) where: Base-Base interactions energy: -46.637 where: short stacking energy: -12.867 Base-Backbone interact. energy: -0.657 local terms energy: -55.113124 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: 2.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -87.369341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.369341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.369341 (E_RNA) where: Base-Base interactions energy: -35.278 where: short stacking energy: -31.436 Base-Backbone interact. energy: -0.352 local terms energy: -51.739964 where: bonds (distance) C4'-P energy: -11.156 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -4.758 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: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -88.284584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.284584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.284584 (E_RNA) where: Base-Base interactions energy: -38.802 where: short stacking energy: -37.362 Base-Backbone interact. energy: -0.271 local terms energy: -49.211272 where: bonds (distance) C4'-P energy: -11.040 bonds (distance) P-C4' energy: -11.169 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -3.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -69.689870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.689870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.689870 (E_RNA) where: Base-Base interactions energy: -28.199 where: short stacking energy: -26.300 Base-Backbone interact. energy: -0.129 local terms energy: -41.362323 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -11.034 flat angles C4'-P-C4' energy: -8.132 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -1.362 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: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -74.202651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.202651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.202651 (E_RNA) where: Base-Base interactions energy: -27.646 where: short stacking energy: -11.599 Base-Backbone interact. energy: -0.386 local terms energy: -46.170710 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: 4.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -222.845475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.845475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.845475 (E_RNA) where: Base-Base interactions energy: -143.587 where: short stacking energy: -73.415 Base-Backbone interact. energy: -0.004 local terms energy: -79.254735 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -222.582332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.582332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.582332 (E_RNA) where: Base-Base interactions energy: -148.271 where: short stacking energy: -71.358 Base-Backbone interact. energy: -1.053 local terms energy: -73.259015 where: bonds (distance) C4'-P energy: -10.418 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -217.761705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.761705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.761705 (E_RNA) where: Base-Base interactions energy: -144.346 where: short stacking energy: -70.731 Base-Backbone interact. energy: -0.005 local terms energy: -73.410717 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -21.387 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: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -193.868715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.868715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.868715 (E_RNA) where: Base-Base interactions energy: -128.800 where: short stacking energy: -62.523 Base-Backbone interact. energy: -0.001 local terms energy: -65.067276 where: bonds (distance) C4'-P energy: -8.301 bonds (distance) P-C4' energy: -12.165 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -111.669061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.669061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.669061 (E_RNA) where: Base-Base interactions energy: -55.321 where: short stacking energy: -30.640 Base-Backbone interact. energy: -0.209 local terms energy: -56.139287 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -11.378 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -7.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -87.205294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.205294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.205294 (E_RNA) where: Base-Base interactions energy: -39.554 where: short stacking energy: -39.554 Base-Backbone interact. energy: 6.142 local terms energy: -53.793427 where: bonds (distance) C4'-P energy: -8.013 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -9.780 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: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -85.994342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.994342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.994342 (E_RNA) where: Base-Base interactions energy: -39.772 where: short stacking energy: -34.967 Base-Backbone interact. energy: -0.293 local terms energy: -45.929627 where: bonds (distance) C4'-P energy: -8.543 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -4.399 tors. eta vs tors. theta energy: -2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -77.925494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.925494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.925494 (E_RNA) where: Base-Base interactions energy: -26.477 where: short stacking energy: -21.401 Base-Backbone interact. energy: 0.370 local terms energy: -51.818041 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -1.572 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: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -76.386922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.386922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.386922 (E_RNA) where: Base-Base interactions energy: -30.344 where: short stacking energy: -30.344 Base-Backbone interact. energy: 4.399 local terms energy: -50.442083 where: bonds (distance) C4'-P energy: -8.951 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -76.956774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.956774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.956774 (E_RNA) where: Base-Base interactions energy: -33.401 where: short stacking energy: -32.017 Base-Backbone interact. energy: -0.253 local terms energy: -43.302870 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -2.750 tors. eta vs tors. theta energy: 1.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -233.866613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.866613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.866613 (E_RNA) where: Base-Base interactions energy: -154.200 where: short stacking energy: -76.709 Base-Backbone interact. energy: -0.009 local terms energy: -79.657670 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -21.105 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: 322 Temperature: 0.950000 Total energy: -222.794422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.794422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.794422 (E_RNA) where: Base-Base interactions energy: -145.127 where: short stacking energy: -72.472 Base-Backbone interact. energy: -0.001 local terms energy: -77.666145 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -214.748068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.748068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.748068 (E_RNA) where: Base-Base interactions energy: -138.157 where: short stacking energy: -69.334 Base-Backbone interact. energy: 1.066 local terms energy: -77.657055 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -22.565 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: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -206.404519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.404519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.404519 (E_RNA) where: Base-Base interactions energy: -134.625 where: short stacking energy: -62.316 Base-Backbone interact. energy: -0.013 local terms energy: -71.766339 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -141.777423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.777423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.777423 (E_RNA) where: Base-Base interactions energy: -79.087 where: short stacking energy: -38.670 Base-Backbone interact. energy: -1.518 local terms energy: -61.172232 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -8.470 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -10.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -96.983103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.983103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.983103 (E_RNA) where: Base-Base interactions energy: -35.726 where: short stacking energy: -35.726 Base-Backbone interact. energy: -0.171 local terms energy: -61.086433 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -9.232 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -7.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -86.623809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.623809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.623809 (E_RNA) where: Base-Base interactions energy: -28.123 where: short stacking energy: -20.392 Base-Backbone interact. energy: -0.268 local terms energy: -58.233044 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -11.219 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -3.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -80.206564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.206564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.206564 (E_RNA) where: Base-Base interactions energy: -30.538 where: short stacking energy: -27.438 Base-Backbone interact. energy: -0.229 local terms energy: -49.439841 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -2.571 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: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -66.463287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.463287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.463287 (E_RNA) where: Base-Base interactions energy: -15.993 where: short stacking energy: -12.306 Base-Backbone interact. energy: -1.650 local terms energy: -48.819902 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: 2.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -78.017322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.017322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.017322 (E_RNA) where: Base-Base interactions energy: -21.630 where: short stacking energy: -21.630 Base-Backbone interact. energy: -0.036 local terms energy: -56.350999 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -228.471653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.471653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.471653 (E_RNA) where: Base-Base interactions energy: -146.132 where: short stacking energy: -74.753 Base-Backbone interact. energy: -0.001 local terms energy: -82.337895 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -20.358 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: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -224.990906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.990906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.990906 (E_RNA) where: Base-Base interactions energy: -140.365 where: short stacking energy: -66.451 Base-Backbone interact. energy: -0.052 local terms energy: -84.573564 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -19.646 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: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -221.982647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.982647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.982647 (E_RNA) where: Base-Base interactions energy: -147.455 where: short stacking energy: -72.331 Base-Backbone interact. energy: -0.020 local terms energy: -74.507908 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -21.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -215.812755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.812755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.812755 (E_RNA) where: Base-Base interactions energy: -140.496 where: short stacking energy: -68.951 Base-Backbone interact. energy: -0.005 local terms energy: -75.311890 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -104.652847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.652847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.652847 (E_RNA) where: Base-Base interactions energy: -53.571 where: short stacking energy: -45.983 Base-Backbone interact. energy: -0.525 local terms energy: -50.556842 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -6.485 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -6.941 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: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -93.310250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.310250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.310250 (E_RNA) where: Base-Base interactions energy: -48.826 where: short stacking energy: -33.488 Base-Backbone interact. energy: -0.609 local terms energy: -43.875368 where: bonds (distance) C4'-P energy: -9.117 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -11.161 flat angles P-C4'-P energy: -3.628 tors. eta vs tors. theta energy: -3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -92.534834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.534834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.534834 (E_RNA) where: Base-Base interactions energy: -35.541 where: short stacking energy: -35.541 Base-Backbone interact. energy: -0.636 local terms energy: -56.357799 where: bonds (distance) C4'-P energy: -11.210 bonds (distance) P-C4' energy: -13.647 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -10.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -110.777357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.777357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.777357 (E_RNA) where: Base-Base interactions energy: -62.342 where: short stacking energy: -40.726 Base-Backbone interact. energy: -0.210 local terms energy: -48.224814 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -1.224 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: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -89.239143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.239143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.239143 (E_RNA) where: Base-Base interactions energy: -34.839 where: short stacking energy: -34.839 Base-Backbone interact. energy: -0.225 local terms energy: -54.174829 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -3.782 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: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -76.339150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.339150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.339150 (E_RNA) where: Base-Base interactions energy: -29.790 where: short stacking energy: -29.790 Base-Backbone interact. energy: -0.109 local terms energy: -46.440159 where: bonds (distance) C4'-P energy: -7.685 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -4.594 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -217.416256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.416256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.416256 (E_RNA) where: Base-Base interactions energy: -138.036 where: short stacking energy: -63.647 Base-Backbone interact. energy: -0.004 local terms energy: -79.376111 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -22.143 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: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -227.023334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.023334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.023334 (E_RNA) where: Base-Base interactions energy: -146.531 where: short stacking energy: -67.304 Base-Backbone interact. energy: -0.000 local terms energy: -80.492035 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -19.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -202.458873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.458873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.458873 (E_RNA) where: Base-Base interactions energy: -128.901 where: short stacking energy: -62.776 Base-Backbone interact. energy: -0.110 local terms energy: -73.448111 where: bonds (distance) C4'-P energy: -10.284 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -212.886193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.886193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.886193 (E_RNA) where: Base-Base interactions energy: -139.047 where: short stacking energy: -71.192 Base-Backbone interact. energy: -0.019 local terms energy: -73.820462 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -21.361 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: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -99.898672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.898672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.898672 (E_RNA) where: Base-Base interactions energy: -44.219 where: short stacking energy: -29.145 Base-Backbone interact. energy: -0.279 local terms energy: -55.400250 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -4.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -94.598838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.598838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.598838 (E_RNA) where: Base-Base interactions energy: -37.412 where: short stacking energy: -37.412 Base-Backbone interact. energy: -0.281 local terms energy: -56.906383 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -10.496 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: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -83.858706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.858706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.858706 (E_RNA) where: Base-Base interactions energy: -27.546 where: short stacking energy: -27.546 Base-Backbone interact. energy: 0.123 local terms energy: -56.435824 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -5.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -93.556322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.556322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.556322 (E_RNA) where: Base-Base interactions energy: -35.505 where: short stacking energy: -30.906 Base-Backbone interact. energy: -0.035 local terms energy: -58.017138 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -9.169 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -10.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -75.994042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.994042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.994042 (E_RNA) where: Base-Base interactions energy: -30.966 where: short stacking energy: -30.200 Base-Backbone interact. energy: -1.239 local terms energy: -43.789591 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -11.639 flat angles P-C4'-P energy: 0.078 tors. eta vs tors. theta energy: -0.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -69.498545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.498545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.498545 (E_RNA) where: Base-Base interactions energy: -21.761 where: short stacking energy: -21.761 Base-Backbone interact. energy: -0.089 local terms energy: -47.648434 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -9.886 flat angles P-C4'-P energy: -8.331 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: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -220.101997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.101997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.101997 (E_RNA) where: Base-Base interactions energy: -137.404 where: short stacking energy: -69.209 Base-Backbone interact. energy: -0.000 local terms energy: -82.697710 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -12.267 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: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -215.095592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.095592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.095592 (E_RNA) where: Base-Base interactions energy: -143.973 where: short stacking energy: -65.196 Base-Backbone interact. energy: -0.015 local terms energy: -71.107908 where: bonds (distance) C4'-P energy: -11.378 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -18.238 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: 325 Temperature: 1.000000 Total energy: -214.107134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.107134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.107134 (E_RNA) where: Base-Base interactions energy: -138.128 where: short stacking energy: -61.717 Base-Backbone interact. energy: -1.226 local terms energy: -74.753235 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -206.704024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.704024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.704024 (E_RNA) where: Base-Base interactions energy: -130.919 where: short stacking energy: -64.498 Base-Backbone interact. energy: -0.022 local terms energy: -75.762560 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -101.554732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.554732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.554732 (E_RNA) where: Base-Base interactions energy: -36.582 where: short stacking energy: -36.582 Base-Backbone interact. energy: -0.961 local terms energy: -64.011593 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -9.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -115.820314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.820314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.820314 (E_RNA) where: Base-Base interactions energy: -59.871 where: short stacking energy: -22.295 Base-Backbone interact. energy: -0.484 local terms energy: -55.464823 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -3.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -94.850997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.850997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.850997 (E_RNA) where: Base-Base interactions energy: -42.587 where: short stacking energy: -28.472 Base-Backbone interact. energy: -0.070 local terms energy: -52.193759 where: bonds (distance) C4'-P energy: -9.919 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -0.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -89.154339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.154339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.154339 (E_RNA) where: Base-Base interactions energy: -39.603 where: short stacking energy: -36.133 Base-Backbone interact. energy: -0.197 local terms energy: -49.354274 where: bonds (distance) C4'-P energy: -6.868 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -4.964 tors. eta vs tors. theta energy: -6.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -94.676799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.676799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.676799 (E_RNA) where: Base-Base interactions energy: -41.016 where: short stacking energy: -36.170 Base-Backbone interact. energy: -0.433 local terms energy: -53.228021 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -12.709 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -4.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -85.349672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.349672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.349672 (E_RNA) where: Base-Base interactions energy: -33.700 where: short stacking energy: -24.725 Base-Backbone interact. energy: -0.230 local terms energy: -51.419105 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -4.205 tors. eta vs tors. theta energy: -6.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -225.614341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.614341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.614341 (E_RNA) where: Base-Base interactions energy: -145.312 where: short stacking energy: -72.508 Base-Backbone interact. energy: -0.025 local terms energy: -80.276517 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -22.947 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: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -211.943667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.943667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.943667 (E_RNA) where: Base-Base interactions energy: -137.014 where: short stacking energy: -66.624 Base-Backbone interact. energy: -0.031 local terms energy: -74.899459 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -18.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -214.806509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.806509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.806509 (E_RNA) where: Base-Base interactions energy: -133.728 where: short stacking energy: -64.110 Base-Backbone interact. energy: 0.185 local terms energy: -81.263325 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -19.356 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: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -190.253929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.253929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.253929 (E_RNA) where: Base-Base interactions energy: -120.433 where: short stacking energy: -56.699 Base-Backbone interact. energy: -1.118 local terms energy: -68.703010 where: bonds (distance) C4'-P energy: -10.687 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -16.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -161.268482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.268482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.268482 (E_RNA) where: Base-Base interactions energy: -94.506 where: short stacking energy: -44.084 Base-Backbone interact. energy: -0.778 local terms energy: -65.984844 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -10.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -96.734342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.734342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.734342 (E_RNA) where: Base-Base interactions energy: -37.779 where: short stacking energy: -37.779 Base-Backbone interact. energy: -0.147 local terms energy: -58.807996 where: bonds (distance) C4'-P energy: -8.485 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -8.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -97.968294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.968294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.968294 (E_RNA) where: Base-Base interactions energy: -53.573 where: short stacking energy: -43.082 Base-Backbone interact. energy: -0.014 local terms energy: -44.380920 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -10.090 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -3.376 tors. eta vs tors. theta energy: -1.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -92.499704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.499704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.499704 (E_RNA) where: Base-Base interactions energy: -42.706 where: short stacking energy: -26.256 Base-Backbone interact. energy: -0.345 local terms energy: -49.449039 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -10.650 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -1.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -96.754296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.754296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.754296 (E_RNA) where: Base-Base interactions energy: -38.977 where: short stacking energy: -24.554 Base-Backbone interact. energy: -0.224 local terms energy: -57.553234 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -4.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -66.975924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.975924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.975924 (E_RNA) where: Base-Base interactions energy: -17.197 where: short stacking energy: -17.197 Base-Backbone interact. energy: -0.093 local terms energy: -49.685573 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -6.563 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: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -226.941282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.941282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.941282 (E_RNA) where: Base-Base interactions energy: -143.328 where: short stacking energy: -73.461 Base-Backbone interact. energy: -0.029 local terms energy: -83.584360 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -22.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -226.560743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.560743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.560743 (E_RNA) where: Base-Base interactions energy: -147.516 where: short stacking energy: -74.042 Base-Backbone interact. energy: -0.001 local terms energy: -79.043413 where: bonds (distance) C4'-P energy: -10.435 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -20.713 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: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -218.652971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.652971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.652971 (E_RNA) where: Base-Base interactions energy: -141.254 where: short stacking energy: -72.364 Base-Backbone interact. energy: -0.004 local terms energy: -77.394606 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -209.654124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.654124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.654124 (E_RNA) where: Base-Base interactions energy: -140.646 where: short stacking energy: -68.609 Base-Backbone interact. energy: -0.550 local terms energy: -68.457559 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -18.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -155.960876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.960876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.960876 (E_RNA) where: Base-Base interactions energy: -92.277 where: short stacking energy: -46.687 Base-Backbone interact. energy: -0.058 local terms energy: -63.625944 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -11.945 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: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -91.343919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.343919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.343919 (E_RNA) where: Base-Base interactions energy: -34.252 where: short stacking energy: -34.552 Base-Backbone interact. energy: 0.927 local terms energy: -58.019694 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -10.591 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -6.813 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: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -79.160161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.160161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.160161 (E_RNA) where: Base-Base interactions energy: -30.840 where: short stacking energy: -30.240 Base-Backbone interact. energy: -0.040 local terms energy: -48.279930 where: bonds (distance) C4'-P energy: -11.135 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -11.738 flat angles P-C4'-P energy: -2.825 tors. eta vs tors. theta energy: -5.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -88.301516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.301516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.301516 (E_RNA) where: Base-Base interactions energy: -39.392 where: short stacking energy: -30.889 Base-Backbone interact. energy: -0.013 local terms energy: -48.896852 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -8.082 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -3.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -82.708889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.708889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.708889 (E_RNA) where: Base-Base interactions energy: -28.812 where: short stacking energy: -28.812 Base-Backbone interact. energy: 0.528 local terms energy: -54.425321 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -89.200297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.200297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.200297 (E_RNA) where: Base-Base interactions energy: -33.625 where: short stacking energy: -26.596 Base-Backbone interact. energy: -0.010 local terms energy: -55.564525 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -2.752 tors. eta vs tors. theta energy: -6.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -219.772317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.772317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.772317 (E_RNA) where: Base-Base interactions energy: -142.311 where: short stacking energy: -67.864 Base-Backbone interact. energy: -0.001 local terms energy: -77.460392 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -20.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -224.621973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.621973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.621973 (E_RNA) where: Base-Base interactions energy: -143.281 where: short stacking energy: -72.178 Base-Backbone interact. energy: -0.010 local terms energy: -81.331300 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -8.655 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: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -218.986173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.986173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.986173 (E_RNA) where: Base-Base interactions energy: -136.089 where: short stacking energy: -61.290 Base-Backbone interact. energy: -0.240 local terms energy: -82.657340 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -20.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -220.909069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.909069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.909069 (E_RNA) where: Base-Base interactions energy: -141.706 where: short stacking energy: -68.787 Base-Backbone interact. energy: -0.010 local terms energy: -79.192838 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -165.325697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.325697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.325697 (E_RNA) where: Base-Base interactions energy: -98.115 where: short stacking energy: -53.267 Base-Backbone interact. energy: -0.661 local terms energy: -66.550170 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -14.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -99.502066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.502066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.502066 (E_RNA) where: Base-Base interactions energy: -43.807 where: short stacking energy: -24.013 Base-Backbone interact. energy: -0.066 local terms energy: -55.628982 where: bonds (distance) C4'-P energy: -10.428 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -5.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -117.659235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.659235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.659235 (E_RNA) where: Base-Base interactions energy: -65.730 where: short stacking energy: -24.217 Base-Backbone interact. energy: -0.332 local terms energy: -51.597018 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: 1.182 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: 328 Temperature: 1.250000 Total energy: -85.633655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.633655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.633655 (E_RNA) where: Base-Base interactions energy: -32.441 where: short stacking energy: -32.441 Base-Backbone interact. energy: 0.444 local terms energy: -53.637341 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -11.802 flat angles P-C4'-P energy: -5.585 tors. eta vs tors. theta energy: -6.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -83.910114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.910114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.910114 (E_RNA) where: Base-Base interactions energy: -34.871 where: short stacking energy: -31.846 Base-Backbone interact. energy: -0.139 local terms energy: -48.900391 where: bonds (distance) C4'-P energy: -8.737 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -5.126 tors. eta vs tors. theta energy: -6.661 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: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -69.406635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.406635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.406635 (E_RNA) where: Base-Base interactions energy: -23.778 where: short stacking energy: -23.778 Base-Backbone interact. energy: -0.209 local terms energy: -45.418946 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -7.603 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -225.883458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.883458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.883458 (E_RNA) where: Base-Base interactions energy: -144.711 where: short stacking energy: -64.761 Base-Backbone interact. energy: -0.082 local terms energy: -81.090044 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -18.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -223.628097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.628097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.628097 (E_RNA) where: Base-Base interactions energy: -148.222 where: short stacking energy: -70.768 Base-Backbone interact. energy: -0.002 local terms energy: -75.404274 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -212.316536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.316536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.316536 (E_RNA) where: Base-Base interactions energy: -140.396 where: short stacking energy: -69.064 Base-Backbone interact. energy: -0.001 local terms energy: -71.919275 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -18.183 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: 329 Temperature: 1.050000 Total energy: -203.172010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.172010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.172010 (E_RNA) where: Base-Base interactions energy: -129.767 where: short stacking energy: -63.188 Base-Backbone interact. energy: -0.032 local terms energy: -73.372706 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -18.512 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: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -168.779572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.779572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.779572 (E_RNA) where: Base-Base interactions energy: -105.804 where: short stacking energy: -52.212 Base-Backbone interact. energy: -0.095 local terms energy: -62.880280 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -12.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -129.387115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.387115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.387115 (E_RNA) where: Base-Base interactions energy: -75.881 where: short stacking energy: -33.295 Base-Backbone interact. energy: -0.204 local terms energy: -53.301709 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -4.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -88.313183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.313183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.313183 (E_RNA) where: Base-Base interactions energy: -37.722 where: short stacking energy: -38.322 Base-Backbone interact. energy: -0.032 local terms energy: -50.558647 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -4.885 tors. eta vs tors. theta energy: -6.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -89.726634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.726634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.726634 (E_RNA) where: Base-Base interactions energy: -33.037 where: short stacking energy: -22.536 Base-Backbone interact. energy: -0.327 local terms energy: -56.362364 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -81.235628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.235628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.235628 (E_RNA) where: Base-Base interactions energy: -31.035 where: short stacking energy: -30.860 Base-Backbone interact. energy: -0.070 local terms energy: -50.130187 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -11.617 flat angles C4'-P-C4' energy: -10.201 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -7.792 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: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -68.790038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.790038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.790038 (E_RNA) where: Base-Base interactions energy: -22.232 where: short stacking energy: -20.443 Base-Backbone interact. energy: 0.070 local terms energy: -46.627741 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -2.744 tors. eta vs tors. theta energy: -2.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -225.039234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.039234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.039234 (E_RNA) where: Base-Base interactions energy: -145.037 where: short stacking energy: -75.871 Base-Backbone interact. energy: -0.151 local terms energy: -79.850953 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -20.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -219.925044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.925044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.925044 (E_RNA) where: Base-Base interactions energy: -142.096 where: short stacking energy: -65.762 Base-Backbone interact. energy: -0.006 local terms energy: -77.823480 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -11.704 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -219.088653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.088653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.088653 (E_RNA) where: Base-Base interactions energy: -139.455 where: short stacking energy: -72.335 Base-Backbone interact. energy: 0.043 local terms energy: -79.676664 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -210.401984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.401984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.401984 (E_RNA) where: Base-Base interactions energy: -134.541 where: short stacking energy: -64.589 Base-Backbone interact. energy: -0.045 local terms energy: -75.815724 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -20.418 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: 330 Temperature: 1.100000 Total energy: -170.870862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.870862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.870862 (E_RNA) where: Base-Base interactions energy: -100.275 where: short stacking energy: -47.570 Base-Backbone interact. energy: -0.060 local terms energy: -70.535864 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -12.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -116.935836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.935836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.935836 (E_RNA) where: Base-Base interactions energy: -69.030 where: short stacking energy: -48.279 Base-Backbone interact. energy: -0.934 local terms energy: -46.972155 where: bonds (distance) C4'-P energy: -7.892 bonds (distance) P-C4' energy: -10.974 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -1.744 tors. eta vs tors. theta energy: -11.047 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: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -89.602462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.602462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.602462 (E_RNA) where: Base-Base interactions energy: -32.263 where: short stacking energy: -25.385 Base-Backbone interact. energy: -0.358 local terms energy: -56.981421 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -4.695 tors. eta vs tors. theta energy: -8.435 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: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -82.075047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.075047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.075047 (E_RNA) where: Base-Base interactions energy: -28.206 where: short stacking energy: -24.961 Base-Backbone interact. energy: -0.019 local terms energy: -53.849854 where: bonds (distance) C4'-P energy: -10.821 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -4.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -80.811549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.811549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.811549 (E_RNA) where: Base-Base interactions energy: -36.098 where: short stacking energy: -36.098 Base-Backbone interact. energy: -0.044 local terms energy: -44.669182 where: bonds (distance) C4'-P energy: -9.374 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -11.620 flat angles P-C4'-P energy: -3.667 tors. eta vs tors. theta energy: -5.573 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: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -72.367738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.367738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.367738 (E_RNA) where: Base-Base interactions energy: -22.926 where: short stacking energy: -18.243 Base-Backbone interact. energy: -0.166 local terms energy: -49.275377 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: 1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -222.312743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.312743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.312743 (E_RNA) where: Base-Base interactions energy: -148.274 where: short stacking energy: -71.106 Base-Backbone interact. energy: -0.015 local terms energy: -74.023684 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -16.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -220.867804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.867804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.867804 (E_RNA) where: Base-Base interactions energy: -144.800 where: short stacking energy: -70.797 Base-Backbone interact. energy: -0.001 local terms energy: -76.066733 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -22.976 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: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -221.507746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.507746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.507746 (E_RNA) where: Base-Base interactions energy: -142.044 where: short stacking energy: -68.870 Base-Backbone interact. energy: -0.019 local terms energy: -79.444943 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -205.299344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.299344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.299344 (E_RNA) where: Base-Base interactions energy: -134.410 where: short stacking energy: -67.869 Base-Backbone interact. energy: -0.322 local terms energy: -70.567730 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -18.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -162.569421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.569421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.569421 (E_RNA) where: Base-Base interactions energy: -105.702 where: short stacking energy: -41.578 Base-Backbone interact. energy: -0.004 local terms energy: -56.864176 where: bonds (distance) C4'-P energy: -10.556 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -11.306 flat angles P-C4'-P energy: -7.965 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: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -87.156684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.156684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.156684 (E_RNA) where: Base-Base interactions energy: -30.361 where: short stacking energy: -30.361 Base-Backbone interact. energy: -0.134 local terms energy: -56.661785 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -1.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -122.445540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.445540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.445540 (E_RNA) where: Base-Base interactions energy: -67.641 where: short stacking energy: -34.630 Base-Backbone interact. energy: 0.000 local terms energy: -54.805180 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -10.872 flat angles P-C4'-P energy: -7.779 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: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -94.087296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.087296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.087296 (E_RNA) where: Base-Base interactions energy: -32.931 where: short stacking energy: -25.481 Base-Backbone interact. energy: -0.010 local terms energy: -61.146266 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -81.831823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.831823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.831823 (E_RNA) where: Base-Base interactions energy: -33.927 where: short stacking energy: -25.303 Base-Backbone interact. energy: 0.362 local terms energy: -48.266526 where: bonds (distance) C4'-P energy: -11.326 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -10.644 flat angles P-C4'-P energy: -8.534 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) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -74.157032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.157032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.157032 (E_RNA) where: Base-Base interactions energy: -29.746 where: short stacking energy: -26.016 Base-Backbone interact. energy: -0.221 local terms energy: -44.190311 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -8.673 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -227.138487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.138487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.138487 (E_RNA) where: Base-Base interactions energy: -141.020 where: short stacking energy: -65.210 Base-Backbone interact. energy: 0.115 local terms energy: -86.234048 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -13.675 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: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -220.215994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.215994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.215994 (E_RNA) where: Base-Base interactions energy: -141.293 where: short stacking energy: -72.901 Base-Backbone interact. energy: -0.279 local terms energy: -78.643385 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -222.959956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.959956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.959956 (E_RNA) where: Base-Base interactions energy: -141.189 where: short stacking energy: -73.814 Base-Backbone interact. energy: -0.001 local terms energy: -81.770697 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -205.545306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.545306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.545306 (E_RNA) where: Base-Base interactions energy: -133.585 where: short stacking energy: -63.849 Base-Backbone interact. energy: -0.260 local terms energy: -71.700767 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -176.141994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.141994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.141994 (E_RNA) where: Base-Base interactions energy: -111.804 where: short stacking energy: -52.754 Base-Backbone interact. energy: -0.084 local terms energy: -64.253839 where: bonds (distance) C4'-P energy: -11.210 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -11.037 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -15.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -106.695237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.695237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.695237 (E_RNA) where: Base-Base interactions energy: -55.926 where: short stacking energy: -39.630 Base-Backbone interact. energy: -0.083 local terms energy: -50.685889 where: bonds (distance) C4'-P energy: -11.476 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -8.283 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: -9.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -93.444329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.444329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.444329 (E_RNA) where: Base-Base interactions energy: -33.838 where: short stacking energy: -27.773 Base-Backbone interact. energy: -0.110 local terms energy: -59.496946 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -8.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -87.560929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.560929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.560929 (E_RNA) where: Base-Base interactions energy: -37.177 where: short stacking energy: -34.912 Base-Backbone interact. energy: -0.000 local terms energy: -50.383923 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -10.366 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -6.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -79.840252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.840252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.840252 (E_RNA) where: Base-Base interactions energy: -34.178 where: short stacking energy: -26.817 Base-Backbone interact. energy: -0.148 local terms energy: -45.514259 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -10.966 flat angles P-C4'-P energy: -8.744 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: 332 Temperature: 1.350000 Total energy: -80.445882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.445882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.445882 (E_RNA) where: Base-Base interactions energy: -25.785 where: short stacking energy: -18.766 Base-Backbone interact. energy: 0.256 local terms energy: -54.917294 where: bonds (distance) C4'-P energy: -10.274 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -1.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -225.377569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.377569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.377569 (E_RNA) where: Base-Base interactions energy: -148.495 where: short stacking energy: -73.598 Base-Backbone interact. energy: -0.001 local terms energy: -76.882003 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -12.701 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -215.996547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.996547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.996547 (E_RNA) where: Base-Base interactions energy: -134.228 where: short stacking energy: -69.544 Base-Backbone interact. energy: -0.000 local terms energy: -81.767889 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -220.010507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.010507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.010507 (E_RNA) where: Base-Base interactions energy: -141.802 where: short stacking energy: -66.654 Base-Backbone interact. energy: 0.746 local terms energy: -78.954579 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -19.846 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: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -183.619472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.619472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.619472 (E_RNA) where: Base-Base interactions energy: -113.698 where: short stacking energy: -54.951 Base-Backbone interact. energy: -0.005 local terms energy: -69.916503 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -18.945 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: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -212.056589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.056589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.056589 (E_RNA) where: Base-Base interactions energy: -138.718 where: short stacking energy: -66.338 Base-Backbone interact. energy: -0.997 local terms energy: -72.341361 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -90.303514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.303514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.303514 (E_RNA) where: Base-Base interactions energy: -44.469 where: short stacking energy: -32.317 Base-Backbone interact. energy: -0.120 local terms energy: -45.713874 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -12.264 flat angles C4'-P-C4' energy: -9.461 flat angles P-C4'-P energy: -1.973 tors. eta vs tors. theta energy: -7.608 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: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -82.583215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.583215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.583215 (E_RNA) where: Base-Base interactions energy: -41.024 where: short stacking energy: -40.017 Base-Backbone interact. energy: 0.412 local terms energy: -41.971938 where: bonds (distance) C4'-P energy: -9.114 bonds (distance) P-C4' energy: -9.577 flat angles C4'-P-C4' energy: -10.376 flat angles P-C4'-P energy: -5.162 tors. eta vs tors. theta energy: -7.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -98.853197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.853197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.853197 (E_RNA) where: Base-Base interactions energy: -44.213 where: short stacking energy: -33.806 Base-Backbone interact. energy: -0.752 local terms energy: -53.887643 where: bonds (distance) C4'-P energy: -8.856 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -10.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -96.786132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.786132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.786132 (E_RNA) where: Base-Base interactions energy: -45.946 where: short stacking energy: -44.378 Base-Backbone interact. energy: -0.739 local terms energy: -50.100751 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -11.666 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -3.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -75.928071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.928071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.928071 (E_RNA) where: Base-Base interactions energy: -28.115 where: short stacking energy: -23.500 Base-Backbone interact. energy: 0.424 local terms energy: -48.237042 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -4.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -224.628371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.628371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.628371 (E_RNA) where: Base-Base interactions energy: -147.098 where: short stacking energy: -74.722 Base-Backbone interact. energy: -0.009 local terms energy: -77.520822 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -219.570064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.570064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.570064 (E_RNA) where: Base-Base interactions energy: -136.929 where: short stacking energy: -67.939 Base-Backbone interact. energy: -0.515 local terms energy: -82.126042 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -20.533 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: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -218.508047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.508047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.508047 (E_RNA) where: Base-Base interactions energy: -141.033 where: short stacking energy: -74.045 Base-Backbone interact. energy: -0.290 local terms energy: -77.185026 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -20.714 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: 334 Temperature: 1.050000 Total energy: -191.579546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.579546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.579546 (E_RNA) where: Base-Base interactions energy: -122.587 where: short stacking energy: -64.227 Base-Backbone interact. energy: -0.555 local terms energy: -68.437448 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -11.259 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -203.723979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.723979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.723979 (E_RNA) where: Base-Base interactions energy: -130.529 where: short stacking energy: -63.021 Base-Backbone interact. energy: -0.001 local terms energy: -73.193967 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -18.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -100.490663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.490663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.490663 (E_RNA) where: Base-Base interactions energy: -38.040 where: short stacking energy: -37.088 Base-Backbone interact. energy: -0.246 local terms energy: -62.204679 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -110.227886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.227886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.227886 (E_RNA) where: Base-Base interactions energy: -60.103 where: short stacking energy: -39.009 Base-Backbone interact. energy: -0.511 local terms energy: -49.613981 where: bonds (distance) C4'-P energy: -7.582 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -5.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -91.063752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.063752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.063752 (E_RNA) where: Base-Base interactions energy: -38.203 where: short stacking energy: -37.612 Base-Backbone interact. energy: 1.383 local terms energy: -54.243614 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -10.656 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -9.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -77.723360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.723360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.723360 (E_RNA) where: Base-Base interactions energy: -31.353 where: short stacking energy: -26.656 Base-Backbone interact. energy: -0.160 local terms energy: -46.210410 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: 0.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -80.981974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.981974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.981974 (E_RNA) where: Base-Base interactions energy: -30.891 where: short stacking energy: -27.919 Base-Backbone interact. energy: -0.733 local terms energy: -49.358436 where: bonds (distance) C4'-P energy: -7.632 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -6.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -225.838020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.838020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.838020 (E_RNA) where: Base-Base interactions energy: -143.772 where: short stacking energy: -73.169 Base-Backbone interact. energy: -0.102 local terms energy: -81.964921 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -20.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -229.941959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.941959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.941959 (E_RNA) where: Base-Base interactions energy: -152.938 where: short stacking energy: -74.415 Base-Backbone interact. energy: -0.009 local terms energy: -76.995340 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -19.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -212.173831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.173831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.173831 (E_RNA) where: Base-Base interactions energy: -135.833 where: short stacking energy: -69.049 Base-Backbone interact. energy: -0.010 local terms energy: -76.331008 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -20.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -203.735768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.735768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.735768 (E_RNA) where: Base-Base interactions energy: -124.690 where: short stacking energy: -61.959 Base-Backbone interact. energy: -0.054 local terms energy: -78.991340 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -170.952975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.952975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.952975 (E_RNA) where: Base-Base interactions energy: -112.069 where: short stacking energy: -54.682 Base-Backbone interact. energy: -0.311 local terms energy: -58.573317 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -10.939 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -14.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -103.375963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.375963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.375963 (E_RNA) where: Base-Base interactions energy: -49.484 where: short stacking energy: -38.034 Base-Backbone interact. energy: -1.310 local terms energy: -52.582607 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -5.889 tors. eta vs tors. theta energy: -4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -158.883986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.883986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.883986 (E_RNA) where: Base-Base interactions energy: -99.360 where: short stacking energy: -44.851 Base-Backbone interact. energy: -0.095 local terms energy: -59.429154 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -11.898 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -90.133735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.133735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.133735 (E_RNA) where: Base-Base interactions energy: -46.868 where: short stacking energy: -26.969 Base-Backbone interact. energy: -0.085 local terms energy: -43.180833 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -11.442 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -4.929 tors. eta vs tors. theta energy: -1.076 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: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -117.894024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.894024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.894024 (E_RNA) where: Base-Base interactions energy: -66.102 where: short stacking energy: -35.019 Base-Backbone interact. energy: -0.500 local terms energy: -51.292193 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -10.510 flat angles C4'-P-C4' energy: -10.480 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -5.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -79.054640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.054640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.054640 (E_RNA) where: Base-Base interactions energy: -28.606 where: short stacking energy: -26.218 Base-Backbone interact. energy: -0.328 local terms energy: -50.120382 where: bonds (distance) C4'-P energy: -7.995 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -2.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -231.963536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.963536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.963536 (E_RNA) where: Base-Base interactions energy: -153.731 where: short stacking energy: -72.055 Base-Backbone interact. energy: -0.257 local terms energy: -77.975476 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -216.978891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.978891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.978891 (E_RNA) where: Base-Base interactions energy: -143.043 where: short stacking energy: -73.741 Base-Backbone interact. energy: -0.010 local terms energy: -73.926271 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -19.129 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: 336 Temperature: 1.000000 Total energy: -219.380654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.380654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.380654 (E_RNA) where: Base-Base interactions energy: -145.117 where: short stacking energy: -67.765 Base-Backbone interact. energy: -0.288 local terms energy: -73.975068 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -214.944309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.944309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.944309 (E_RNA) where: Base-Base interactions energy: -135.379 where: short stacking energy: -65.068 Base-Backbone interact. energy: -0.005 local terms energy: -79.560030 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -21.049 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: 336 Temperature: 1.100000 Total energy: -173.694442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.694442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.694442 (E_RNA) where: Base-Base interactions energy: -103.269 where: short stacking energy: -52.167 Base-Backbone interact. energy: -0.057 local terms energy: -70.368620 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -13.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -108.528539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.528539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.528539 (E_RNA) where: Base-Base interactions energy: -56.593 where: short stacking energy: -49.818 Base-Backbone interact. energy: -0.408 local terms energy: -51.528143 where: bonds (distance) C4'-P energy: -10.733 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -8.598 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -9.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -159.219029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.219029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.219029 (E_RNA) where: Base-Base interactions energy: -105.951 where: short stacking energy: -43.884 Base-Backbone interact. energy: -0.125 local terms energy: -53.143375 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -8.016 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: -11.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -87.526100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.526100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.526100 (E_RNA) where: Base-Base interactions energy: -37.742 where: short stacking energy: -18.536 Base-Backbone interact. energy: -0.450 local terms energy: -49.333796 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -0.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -85.164266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.164266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.164266 (E_RNA) where: Base-Base interactions energy: -25.508 where: short stacking energy: -22.123 Base-Backbone interact. energy: 0.846 local terms energy: -60.502009 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -2.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -70.124451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.124451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.124451 (E_RNA) where: Base-Base interactions energy: -24.843 where: short stacking energy: -24.843 Base-Backbone interact. energy: 0.017 local terms energy: -45.298557 where: bonds (distance) C4'-P energy: -10.288 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -4.019 tors. eta vs tors. theta energy: -2.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -226.838182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.838182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.838182 (E_RNA) where: Base-Base interactions energy: -144.269 where: short stacking energy: -69.660 Base-Backbone interact. energy: -0.019 local terms energy: -82.550330 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -20.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -225.772966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.772966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.772966 (E_RNA) where: Base-Base interactions energy: -154.167 where: short stacking energy: -79.248 Base-Backbone interact. energy: -0.004 local terms energy: -71.601986 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -219.118722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.118722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.118722 (E_RNA) where: Base-Base interactions energy: -140.265 where: short stacking energy: -73.210 Base-Backbone interact. energy: -0.005 local terms energy: -78.849423 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -19.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -218.650796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.650796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.650796 (E_RNA) where: Base-Base interactions energy: -148.030 where: short stacking energy: -74.116 Base-Backbone interact. energy: -0.008 local terms energy: -70.613539 where: bonds (distance) C4'-P energy: -7.300 bonds (distance) P-C4' energy: -12.011 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -13.838 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: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -170.509953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.509953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.509953 (E_RNA) where: Base-Base interactions energy: -105.825 where: short stacking energy: -46.529 Base-Backbone interact. energy: -0.011 local terms energy: -64.673378 where: bonds (distance) C4'-P energy: -9.506 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -12.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -152.797822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.797822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.797822 (E_RNA) where: Base-Base interactions energy: -98.233 where: short stacking energy: -49.772 Base-Backbone interact. energy: -0.271 local terms energy: -54.294341 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -8.948 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -10.665 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: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -102.390248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.390248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.390248 (E_RNA) where: Base-Base interactions energy: -53.142 where: short stacking energy: -35.138 Base-Backbone interact. energy: -0.595 local terms energy: -48.653403 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -8.962 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -5.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -87.077329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.077329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.077329 (E_RNA) where: Base-Base interactions energy: -35.862 where: short stacking energy: -34.684 Base-Backbone interact. energy: -0.639 local terms energy: -50.576985 where: bonds (distance) C4'-P energy: -8.903 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -8.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -87.004240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.004240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.004240 (E_RNA) where: Base-Base interactions energy: -33.091 where: short stacking energy: -29.057 Base-Backbone interact. energy: -0.259 local terms energy: -53.653944 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -6.698 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -80.766523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.766523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.766523 (E_RNA) where: Base-Base interactions energy: -29.006 where: short stacking energy: -29.006 Base-Backbone interact. energy: -0.008 local terms energy: -51.752313 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -3.636 tors. eta vs tors. theta energy: -6.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -231.666140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.666140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.666140 (E_RNA) where: Base-Base interactions energy: -154.475 where: short stacking energy: -75.734 Base-Backbone interact. energy: -0.003 local terms energy: -77.188047 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -222.009223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.009223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.009223 (E_RNA) where: Base-Base interactions energy: -151.830 where: short stacking energy: -78.015 Base-Backbone interact. energy: -0.000 local terms energy: -70.178612 where: bonds (distance) C4'-P energy: -10.539 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -217.559425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.559425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.559425 (E_RNA) where: Base-Base interactions energy: -138.222 where: short stacking energy: -65.799 Base-Backbone interact. energy: -0.054 local terms energy: -79.283622 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -21.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -213.685453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.685453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.685453 (E_RNA) where: Base-Base interactions energy: -136.840 where: short stacking energy: -68.747 Base-Backbone interact. energy: -0.002 local terms energy: -76.843495 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -12.611 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -170.795007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.795007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.795007 (E_RNA) where: Base-Base interactions energy: -100.819 where: short stacking energy: -55.260 Base-Backbone interact. energy: -0.084 local terms energy: -69.892171 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -17.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -145.370282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.370282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.370282 (E_RNA) where: Base-Base interactions energy: -91.096 where: short stacking energy: -40.360 Base-Backbone interact. energy: -0.184 local terms energy: -54.090458 where: bonds (distance) C4'-P energy: -9.988 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -4.637 tors. eta vs tors. theta energy: -9.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -78.865339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.865339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.865339 (E_RNA) where: Base-Base interactions energy: -28.137 where: short stacking energy: -27.568 Base-Backbone interact. energy: 0.507 local terms energy: -51.234593 where: bonds (distance) C4'-P energy: -9.363 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -79.429000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.429000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.429000 (E_RNA) where: Base-Base interactions energy: -32.051 where: short stacking energy: -28.040 Base-Backbone interact. energy: 0.344 local terms energy: -47.722068 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: 4.603 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: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -81.653062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.653062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.653062 (E_RNA) where: Base-Base interactions energy: -35.201 where: short stacking energy: -27.001 Base-Backbone interact. energy: -0.439 local terms energy: -46.013307 where: bonds (distance) C4'-P energy: -10.852 bonds (distance) P-C4' energy: -12.047 flat angles C4'-P-C4' energy: -11.821 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -5.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -85.460269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.460269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.460269 (E_RNA) where: Base-Base interactions energy: -32.934 where: short stacking energy: -28.921 Base-Backbone interact. energy: -0.186 local terms energy: -52.339893 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -12.175 flat angles P-C4'-P energy: -6.045 tors. eta vs tors. theta energy: -6.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -230.735377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.735377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.735377 (E_RNA) where: Base-Base interactions energy: -148.779 where: short stacking energy: -71.257 Base-Backbone interact. energy: -0.001 local terms energy: -81.955972 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -13.637 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: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -222.211484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.211484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.211484 (E_RNA) where: Base-Base interactions energy: -143.999 where: short stacking energy: -69.970 Base-Backbone interact. energy: -0.089 local terms energy: -78.122951 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -12.991 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -22.403 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: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -216.382055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.382055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.382055 (E_RNA) where: Base-Base interactions energy: -142.588 where: short stacking energy: -71.853 Base-Backbone interact. energy: -0.000 local terms energy: -73.793941 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -10.963 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -22.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -214.681978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.681978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.681978 (E_RNA) where: Base-Base interactions energy: -137.736 where: short stacking energy: -69.529 Base-Backbone interact. energy: -0.036 local terms energy: -76.909969 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -21.016 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: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -173.210668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.210668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.210668 (E_RNA) where: Base-Base interactions energy: -105.380 where: short stacking energy: -50.466 Base-Backbone interact. energy: -0.008 local terms energy: -67.822821 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -13.922 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: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -85.969565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.969565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.969565 (E_RNA) where: Base-Base interactions energy: -37.014 where: short stacking energy: -35.380 Base-Backbone interact. energy: -0.102 local terms energy: -48.853326 where: bonds (distance) C4'-P energy: -9.196 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -4.892 tors. eta vs tors. theta energy: -2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -151.344276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.344276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.344276 (E_RNA) where: Base-Base interactions energy: -106.665 where: short stacking energy: -33.682 Base-Backbone interact. energy: -0.476 local terms energy: -44.202972 where: bonds (distance) C4'-P energy: -9.578 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -4.793 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -6.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -77.113276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.113276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.113276 (E_RNA) where: Base-Base interactions energy: -30.354 where: short stacking energy: -30.354 Base-Backbone interact. energy: -0.096 local terms energy: -46.663139 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -9.709 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: 1.550 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: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -82.645657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.645657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.645657 (E_RNA) where: Base-Base interactions energy: -32.108 where: short stacking energy: -31.335 Base-Backbone interact. energy: -0.073 local terms energy: -50.465349 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -10.622 flat angles C4'-P-C4' energy: -11.424 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -2.318 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: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -67.122024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.122024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.122024 (E_RNA) where: Base-Base interactions energy: -27.672 where: short stacking energy: -16.201 Base-Backbone interact. energy: 0.733 local terms energy: -40.183528 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -11.266 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: 4.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -219.142658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.142658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.142658 (E_RNA) where: Base-Base interactions energy: -138.315 where: short stacking energy: -69.749 Base-Backbone interact. energy: -0.070 local terms energy: -80.757456 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -21.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -223.168258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.168258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.168258 (E_RNA) where: Base-Base interactions energy: -150.700 where: short stacking energy: -72.260 Base-Backbone interact. energy: 0.125 local terms energy: -72.593043 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -9.991 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: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -216.272117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.272117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.272117 (E_RNA) where: Base-Base interactions energy: -144.120 where: short stacking energy: -68.096 Base-Backbone interact. energy: -0.033 local terms energy: -72.118306 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -19.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -216.360993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.360993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.360993 (E_RNA) where: Base-Base interactions energy: -141.030 where: short stacking energy: -73.011 Base-Backbone interact. energy: -0.031 local terms energy: -75.300757 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -152.773158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.773158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.773158 (E_RNA) where: Base-Base interactions energy: -98.754 where: short stacking energy: -38.070 Base-Backbone interact. energy: -0.606 local terms energy: -53.413344 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -6.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -112.682473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.682473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.682473 (E_RNA) where: Base-Base interactions energy: -54.176 where: short stacking energy: -27.915 Base-Backbone interact. energy: -0.047 local terms energy: -58.459091 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -12.770 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -3.215 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: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -105.916194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.916194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.916194 (E_RNA) where: Base-Base interactions energy: -53.663 where: short stacking energy: -30.421 Base-Backbone interact. energy: -0.049 local terms energy: -52.204094 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: 0.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -84.229407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.229407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.229407 (E_RNA) where: Base-Base interactions energy: -34.758 where: short stacking energy: -20.658 Base-Backbone interact. energy: -0.725 local terms energy: -48.746988 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -11.212 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: 0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -79.255089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.255089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.255089 (E_RNA) where: Base-Base interactions energy: -30.319 where: short stacking energy: -29.249 Base-Backbone interact. energy: -0.209 local terms energy: -48.727401 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -3.185 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -75.274460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.274460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.274460 (E_RNA) where: Base-Base interactions energy: -25.726 where: short stacking energy: -25.843 Base-Backbone interact. energy: -0.282 local terms energy: -49.266236 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: 2.038 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: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -223.693645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.693645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.693645 (E_RNA) where: Base-Base interactions energy: -140.770 where: short stacking energy: -69.400 Base-Backbone interact. energy: -0.019 local terms energy: -82.904435 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -20.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -214.668489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.668489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.668489 (E_RNA) where: Base-Base interactions energy: -142.549 where: short stacking energy: -60.737 Base-Backbone interact. energy: -0.001 local terms energy: -72.118402 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -217.457656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.457656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.457656 (E_RNA) where: Base-Base interactions energy: -140.330 where: short stacking energy: -66.933 Base-Backbone interact. energy: -0.004 local terms energy: -77.123353 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -12.342 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -21.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -213.985603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.985603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.985603 (E_RNA) where: Base-Base interactions energy: -138.871 where: short stacking energy: -70.488 Base-Backbone interact. energy: -0.005 local terms energy: -75.109516 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -11.741 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -7.843 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: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -171.702296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.702296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.702296 (E_RNA) where: Base-Base interactions energy: -105.319 where: short stacking energy: -55.647 Base-Backbone interact. energy: -0.434 local terms energy: -65.949834 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -15.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -104.761605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.761605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.761605 (E_RNA) where: Base-Base interactions energy: -46.984 where: short stacking energy: -42.524 Base-Backbone interact. energy: -0.101 local terms energy: -57.676899 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -12.270 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -7.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -132.573238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.573238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.573238 (E_RNA) where: Base-Base interactions energy: -83.178 where: short stacking energy: -34.065 Base-Backbone interact. energy: -0.344 local terms energy: -49.050976 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -10.261 flat angles P-C4'-P energy: -5.049 tors. eta vs tors. theta energy: -6.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -77.713169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.713169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.713169 (E_RNA) where: Base-Base interactions energy: -29.323 where: short stacking energy: -29.323 Base-Backbone interact. energy: -0.162 local terms energy: -48.228701 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: 1.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -78.148884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.148884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.148884 (E_RNA) where: Base-Base interactions energy: -23.494 where: short stacking energy: -23.494 Base-Backbone interact. energy: -0.070 local terms energy: -54.585190 where: bonds (distance) C4'-P energy: -10.884 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -71.844657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.844657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.844657 (E_RNA) where: Base-Base interactions energy: -19.499 where: short stacking energy: -19.499 Base-Backbone interact. energy: -1.197 local terms energy: -51.148433 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: 0.887 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: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -228.477448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.477448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.477448 (E_RNA) where: Base-Base interactions energy: -151.447 where: short stacking energy: -72.251 Base-Backbone interact. energy: 0.030 local terms energy: -77.060432 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -20.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -216.286895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.286895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.286895 (E_RNA) where: Base-Base interactions energy: -145.456 where: short stacking energy: -69.847 Base-Backbone interact. energy: -0.102 local terms energy: -70.728587 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -16.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -213.816778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.816778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.816778 (E_RNA) where: Base-Base interactions energy: -130.797 where: short stacking energy: -65.948 Base-Backbone interact. energy: -0.004 local terms energy: -83.015860 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -213.174105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.174105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.174105 (E_RNA) where: Base-Base interactions energy: -139.588 where: short stacking energy: -68.257 Base-Backbone interact. energy: -0.672 local terms energy: -72.914429 where: bonds (distance) C4'-P energy: -9.631 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -12.083 flat angles P-C4'-P energy: -14.282 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: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -161.541473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.541473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.541473 (E_RNA) where: Base-Base interactions energy: -105.363 where: short stacking energy: -32.979 Base-Backbone interact. energy: -0.341 local terms energy: -55.838437 where: bonds (distance) C4'-P energy: -10.289 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -12.155 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -8.499 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: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -109.499468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.499468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.499468 (E_RNA) where: Base-Base interactions energy: -49.596 where: short stacking energy: -31.222 Base-Backbone interact. energy: -0.080 local terms energy: -59.823806 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -3.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -120.913337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.913337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.913337 (E_RNA) where: Base-Base interactions energy: -76.298 where: short stacking energy: -32.267 Base-Backbone interact. energy: -0.234 local terms energy: -44.381450 where: bonds (distance) C4'-P energy: -8.830 bonds (distance) P-C4' energy: -9.672 flat angles C4'-P-C4' energy: -9.015 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -80.594237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.594237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.594237 (E_RNA) where: Base-Base interactions energy: -30.502 where: short stacking energy: -22.202 Base-Backbone interact. energy: -1.320 local terms energy: -48.772422 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: 1.309 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: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -74.344867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.344867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.344867 (E_RNA) where: Base-Base interactions energy: -32.178 where: short stacking energy: -27.457 Base-Backbone interact. energy: 0.118 local terms energy: -42.285719 where: bonds (distance) C4'-P energy: -10.796 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -11.812 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -76.615471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.615471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.615471 (E_RNA) where: Base-Base interactions energy: -30.334 where: short stacking energy: -28.401 Base-Backbone interact. energy: -0.278 local terms energy: -46.002882 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -11.200 flat angles P-C4'-P energy: -5.347 tors. eta vs tors. theta energy: -2.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -223.571734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.571734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.571734 (E_RNA) where: Base-Base interactions energy: -143.234 where: short stacking energy: -64.296 Base-Backbone interact. energy: -0.006 local terms energy: -80.331216 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -19.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -222.224115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.224115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.224115 (E_RNA) where: Base-Base interactions energy: -141.578 where: short stacking energy: -63.061 Base-Backbone interact. energy: -0.084 local terms energy: -80.561888 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -16.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -213.510325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.510325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.510325 (E_RNA) where: Base-Base interactions energy: -142.690 where: short stacking energy: -68.293 Base-Backbone interact. energy: -0.002 local terms energy: -70.818220 where: bonds (distance) C4'-P energy: -9.483 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -7.658 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: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -207.190609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.190609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.190609 (E_RNA) where: Base-Base interactions energy: -135.979 where: short stacking energy: -64.255 Base-Backbone interact. energy: -0.001 local terms energy: -71.210523 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -9.768 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: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -154.995160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.995160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.995160 (E_RNA) where: Base-Base interactions energy: -93.331 where: short stacking energy: -42.495 Base-Backbone interact. energy: -0.618 local terms energy: -61.046088 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -11.130 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -10.717 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: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -134.213511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.213511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.213511 (E_RNA) where: Base-Base interactions energy: -85.658 where: short stacking energy: -29.361 Base-Backbone interact. energy: 0.721 local terms energy: -49.276712 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -1.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -87.822622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.822622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.822622 (E_RNA) where: Base-Base interactions energy: -29.924 where: short stacking energy: -29.840 Base-Backbone interact. energy: -0.210 local terms energy: -57.688386 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -10.253 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -84.127187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.127187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.127187 (E_RNA) where: Base-Base interactions energy: -36.068 where: short stacking energy: -21.638 Base-Backbone interact. energy: 0.002 local terms energy: -48.061409 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -9.153 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -0.443 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: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -121.068560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.068560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.068560 (E_RNA) where: Base-Base interactions energy: -54.105 where: short stacking energy: -30.577 Base-Backbone interact. energy: -0.138 local terms energy: -66.825425 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -8.418 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: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -69.074817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.074817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.074817 (E_RNA) where: Base-Base interactions energy: -19.333 where: short stacking energy: -16.039 Base-Backbone interact. energy: -0.061 local terms energy: -49.680657 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -8.998 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -228.296968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.296968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.296968 (E_RNA) where: Base-Base interactions energy: -146.612 where: short stacking energy: -75.339 Base-Backbone interact. energy: -0.022 local terms energy: -81.662850 where: bonds (distance) C4'-P energy: -9.355 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -11.110 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: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -223.475813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.475813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.475813 (E_RNA) where: Base-Base interactions energy: -151.117 where: short stacking energy: -67.676 Base-Backbone interact. energy: -0.234 local terms energy: -72.124525 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -19.073 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: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -221.505836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.505836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.505836 (E_RNA) where: Base-Base interactions energy: -145.711 where: short stacking energy: -67.931 Base-Backbone interact. energy: -0.083 local terms energy: -75.712199 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -18.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -210.309145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.309145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.309145 (E_RNA) where: Base-Base interactions energy: -133.911 where: short stacking energy: -67.198 Base-Backbone interact. energy: -0.002 local terms energy: -76.395778 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -22.983 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: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -148.725418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.725418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.725418 (E_RNA) where: Base-Base interactions energy: -91.185 where: short stacking energy: -27.794 Base-Backbone interact. energy: -0.169 local terms energy: -57.371813 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -7.913 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: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -161.457679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.457679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.457679 (E_RNA) where: Base-Base interactions energy: -90.009 where: short stacking energy: -52.909 Base-Backbone interact. energy: -0.715 local terms energy: -70.733241 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -100.396459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.396459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.396459 (E_RNA) where: Base-Base interactions energy: -51.886 where: short stacking energy: -30.662 Base-Backbone interact. energy: -0.880 local terms energy: -47.630489 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -10.600 flat angles C4'-P-C4' energy: -11.352 flat angles P-C4'-P energy: -8.380 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: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -77.957580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.957580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.957580 (E_RNA) where: Base-Base interactions energy: -32.130 where: short stacking energy: -32.130 Base-Backbone interact. energy: -0.068 local terms energy: -45.760160 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -9.174 flat angles C4'-P-C4' energy: -11.001 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -3.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -84.339048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.339048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.339048 (E_RNA) where: Base-Base interactions energy: -26.645 where: short stacking energy: -26.645 Base-Backbone interact. energy: -0.049 local terms energy: -57.645097 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -11.954 flat angles C4'-P-C4' energy: -11.393 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -100.079209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.079209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.079209 (E_RNA) where: Base-Base interactions energy: -43.907 where: short stacking energy: -19.060 Base-Backbone interact. energy: -0.181 local terms energy: -55.990688 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -6.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -224.947935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.947935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.947935 (E_RNA) where: Base-Base interactions energy: -141.727 where: short stacking energy: -71.358 Base-Backbone interact. energy: -0.053 local terms energy: -83.168501 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -23.678 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: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -224.574225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.574225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.574225 (E_RNA) where: Base-Base interactions energy: -143.986 where: short stacking energy: -75.785 Base-Backbone interact. energy: -0.007 local terms energy: -80.581875 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -21.738 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: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -217.218707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.218707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.218707 (E_RNA) where: Base-Base interactions energy: -143.180 where: short stacking energy: -67.448 Base-Backbone interact. energy: 0.270 local terms energy: -74.308528 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -10.253 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: -22.041 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: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -129.135744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.135744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.135744 (E_RNA) where: Base-Base interactions energy: -78.434 where: short stacking energy: -40.919 Base-Backbone interact. energy: -0.986 local terms energy: -49.716112 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -10.429 flat angles C4'-P-C4' energy: -10.706 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -6.993 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: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -176.694903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.694903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.694903 (E_RNA) where: Base-Base interactions energy: -116.718 where: short stacking energy: -59.339 Base-Backbone interact. energy: -0.015 local terms energy: -59.961144 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -10.564 flat angles C4'-P-C4' energy: -9.001 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -13.241 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: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -148.184057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.184057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.184057 (E_RNA) where: Base-Base interactions energy: -86.013 where: short stacking energy: -32.512 Base-Backbone interact. energy: -1.531 local terms energy: -60.639280 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -5.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -101.443112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.443112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.443112 (E_RNA) where: Base-Base interactions energy: -43.720 where: short stacking energy: -43.720 Base-Backbone interact. energy: -0.010 local terms energy: -57.713295 where: bonds (distance) C4'-P energy: -9.109 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -10.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -77.807085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.807085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.807085 (E_RNA) where: Base-Base interactions energy: -28.729 where: short stacking energy: -28.729 Base-Backbone interact. energy: -0.346 local terms energy: -48.731545 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -11.640 flat angles P-C4'-P energy: -2.714 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: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -68.118476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.118476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.118476 (E_RNA) where: Base-Base interactions energy: -30.529 where: short stacking energy: -30.529 Base-Backbone interact. energy: -0.429 local terms energy: -37.160257 where: bonds (distance) C4'-P energy: -11.939 bonds (distance) P-C4' energy: -12.182 flat angles C4'-P-C4' energy: -7.515 flat angles P-C4'-P energy: -3.300 tors. eta vs tors. theta energy: -2.224 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: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -88.534142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.534142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.534142 (E_RNA) where: Base-Base interactions energy: -33.970 where: short stacking energy: -32.306 Base-Backbone interact. energy: -0.146 local terms energy: -54.418168 where: bonds (distance) C4'-P energy: -10.423 bonds (distance) P-C4' energy: -11.976 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -222.119816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.119816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.119816 (E_RNA) where: Base-Base interactions energy: -144.958 where: short stacking energy: -68.042 Base-Backbone interact. energy: -0.001 local terms energy: -77.160284 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -19.419 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: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -218.338196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.338196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.338196 (E_RNA) where: Base-Base interactions energy: -137.146 where: short stacking energy: -65.951 Base-Backbone interact. energy: 0.534 local terms energy: -81.726915 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -222.636162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.636162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.636162 (E_RNA) where: Base-Base interactions energy: -147.190 where: short stacking energy: -68.882 Base-Backbone interact. energy: -0.092 local terms energy: -75.353622 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -11.542 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: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -164.155039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.155039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.155039 (E_RNA) where: Base-Base interactions energy: -108.087 where: short stacking energy: -36.382 Base-Backbone interact. energy: -0.823 local terms energy: -55.245629 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -175.883692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.883692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.883692 (E_RNA) where: Base-Base interactions energy: -103.721 where: short stacking energy: -55.854 Base-Backbone interact. energy: 0.608 local terms energy: -72.769801 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -14.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -144.898722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.898722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.898722 (E_RNA) where: Base-Base interactions energy: -80.120 where: short stacking energy: -36.074 Base-Backbone interact. energy: -0.404 local terms energy: -64.375020 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -5.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -123.866605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.866605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.866605 (E_RNA) where: Base-Base interactions energy: -62.620 where: short stacking energy: -28.833 Base-Backbone interact. energy: -0.037 local terms energy: -61.208996 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -8.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -93.132679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.132679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.132679 (E_RNA) where: Base-Base interactions energy: -36.396 where: short stacking energy: -36.396 Base-Backbone interact. energy: -1.140 local terms energy: -55.596353 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -5.536 tors. eta vs tors. theta energy: -8.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -72.566159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.566159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.566159 (E_RNA) where: Base-Base interactions energy: -21.442 where: short stacking energy: -21.262 Base-Backbone interact. energy: -0.135 local terms energy: -50.988594 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -5.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -73.166399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.166399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.166399 (E_RNA) where: Base-Base interactions energy: -24.695 where: short stacking energy: -14.386 Base-Backbone interact. energy: -0.123 local terms energy: -48.348520 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -11.591 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: -0.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -225.374135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.374135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.374135 (E_RNA) where: Base-Base interactions energy: -150.329 where: short stacking energy: -76.671 Base-Backbone interact. energy: 0.067 local terms energy: -75.112242 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -20.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -219.547662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.547662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.547662 (E_RNA) where: Base-Base interactions energy: -149.126 where: short stacking energy: -70.568 Base-Backbone interact. energy: -0.002 local terms energy: -70.420185 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -16.511 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: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -211.136823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.136823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.136823 (E_RNA) where: Base-Base interactions energy: -133.583 where: short stacking energy: -69.180 Base-Backbone interact. energy: -0.037 local terms energy: -77.517165 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -154.346398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.346398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.346398 (E_RNA) where: Base-Base interactions energy: -100.574 where: short stacking energy: -34.568 Base-Backbone interact. energy: -1.443 local terms energy: -52.329765 where: bonds (distance) C4'-P energy: -8.716 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -4.750 tors. eta vs tors. theta energy: -3.780 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: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -196.063864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.063864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.063864 (E_RNA) where: Base-Base interactions energy: -131.520 where: short stacking energy: -63.340 Base-Backbone interact. energy: 0.869 local terms energy: -65.412869 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -10.576 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -15.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -125.070100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.070100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.070100 (E_RNA) where: Base-Base interactions energy: -66.314 where: short stacking energy: -40.995 Base-Backbone interact. energy: -0.130 local terms energy: -58.626261 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -11.481 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -6.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -89.703807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.703807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.703807 (E_RNA) where: Base-Base interactions energy: -33.401 where: short stacking energy: -27.448 Base-Backbone interact. energy: -0.074 local terms energy: -56.228348 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -11.401 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -5.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -79.417297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.417297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.417297 (E_RNA) where: Base-Base interactions energy: -36.392 where: short stacking energy: -36.392 Base-Backbone interact. energy: -0.062 local terms energy: -42.963345 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -8.657 flat angles C4'-P-C4' energy: -4.868 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -4.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -82.417181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.417181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.417181 (E_RNA) where: Base-Base interactions energy: -33.267 where: short stacking energy: -33.267 Base-Backbone interact. energy: -0.130 local terms energy: -49.020280 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -9.323 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -6.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -78.996916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.996916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.996916 (E_RNA) where: Base-Base interactions energy: -26.271 where: short stacking energy: -26.271 Base-Backbone interact. energy: -0.106 local terms energy: -52.619573 where: bonds (distance) C4'-P energy: -9.276 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -6.893 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: 348 Temperature: 0.900000 Total energy: -226.611384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.611384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.611384 (E_RNA) where: Base-Base interactions energy: -146.403 where: short stacking energy: -69.092 Base-Backbone interact. energy: 0.517 local terms energy: -80.725739 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -224.680010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.680010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.680010 (E_RNA) where: Base-Base interactions energy: -141.511 where: short stacking energy: -71.934 Base-Backbone interact. energy: -0.006 local terms energy: -83.163455 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -20.766 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: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -211.246263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.246263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.246263 (E_RNA) where: Base-Base interactions energy: -133.289 where: short stacking energy: -60.066 Base-Backbone interact. energy: -0.068 local terms energy: -77.889257 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -18.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -161.803903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.803903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.803903 (E_RNA) where: Base-Base interactions energy: -103.171 where: short stacking energy: -39.876 Base-Backbone interact. energy: -0.416 local terms energy: -58.216540 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -10.711 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -7.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -202.606798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.606798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.606798 (E_RNA) where: Base-Base interactions energy: -129.624 where: short stacking energy: -69.601 Base-Backbone interact. energy: -0.013 local terms energy: -72.970669 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -20.948 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: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -125.216988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.216988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.216988 (E_RNA) where: Base-Base interactions energy: -64.803 where: short stacking energy: -35.022 Base-Backbone interact. energy: -0.228 local terms energy: -60.186092 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -10.284 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -7.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -81.211357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.211357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.211357 (E_RNA) where: Base-Base interactions energy: -38.371 where: short stacking energy: -23.973 Base-Backbone interact. energy: -0.256 local terms energy: -42.584052 where: bonds (distance) C4'-P energy: -10.040 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -6.190 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: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -86.610168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.610168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.610168 (E_RNA) where: Base-Base interactions energy: -38.960 where: short stacking energy: -23.662 Base-Backbone interact. energy: -0.097 local terms energy: -47.553505 where: bonds (distance) C4'-P energy: -11.240 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -9.990 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -83.633994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.633994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.633994 (E_RNA) where: Base-Base interactions energy: -27.019 where: short stacking energy: -26.821 Base-Backbone interact. energy: -0.077 local terms energy: -56.538128 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -7.060 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: 348 Temperature: 1.350000 Total energy: -77.867015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.867015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.867015 (E_RNA) where: Base-Base interactions energy: -38.177 where: short stacking energy: -21.883 Base-Backbone interact. energy: -1.252 local terms energy: -38.437513 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -10.428 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: 4.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -232.110842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.110842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.110842 (E_RNA) where: Base-Base interactions energy: -154.285 where: short stacking energy: -71.209 Base-Backbone interact. energy: 1.204 local terms energy: -79.030349 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -19.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -225.825886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.825886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.825886 (E_RNA) where: Base-Base interactions energy: -143.239 where: short stacking energy: -69.888 Base-Backbone interact. energy: -0.042 local terms energy: -82.544743 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -13.031 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -12.594 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: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -217.245945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.245945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.245945 (E_RNA) where: Base-Base interactions energy: -137.829 where: short stacking energy: -66.488 Base-Backbone interact. energy: 0.140 local terms energy: -79.556947 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -210.739629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.739629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.739629 (E_RNA) where: Base-Base interactions energy: -136.603 where: short stacking energy: -65.242 Base-Backbone interact. energy: 0.760 local terms energy: -74.896978 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -18.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -194.832585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.832585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.832585 (E_RNA) where: Base-Base interactions energy: -136.658 where: short stacking energy: -47.170 Base-Backbone interact. energy: -0.479 local terms energy: -57.695968 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -8.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -95.974996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.974996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.974996 (E_RNA) where: Base-Base interactions energy: -45.002 where: short stacking energy: -31.762 Base-Backbone interact. energy: 0.063 local terms energy: -51.035751 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -3.411 tors. eta vs tors. theta energy: -2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -114.294705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.294705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.294705 (E_RNA) where: Base-Base interactions energy: -62.260 where: short stacking energy: -30.475 Base-Backbone interact. energy: 0.499 local terms energy: -52.534046 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -82.018309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.018309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.018309 (E_RNA) where: Base-Base interactions energy: -30.356 where: short stacking energy: -30.356 Base-Backbone interact. energy: -0.090 local terms energy: -51.572779 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -12.192 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -2.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -100.290354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.290354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.290354 (E_RNA) where: Base-Base interactions energy: -51.702 where: short stacking energy: -29.703 Base-Backbone interact. energy: -1.677 local terms energy: -46.910815 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -9.184 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -1.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -76.090322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.090322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.090322 (E_RNA) where: Base-Base interactions energy: -26.516 where: short stacking energy: -19.286 Base-Backbone interact. energy: -0.189 local terms energy: -49.385612 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -7.138 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: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -212.776848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.776848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.776848 (E_RNA) where: Base-Base interactions energy: -133.993 where: short stacking energy: -62.655 Base-Backbone interact. energy: -1.262 local terms energy: -77.521949 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -227.411702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.411702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.411702 (E_RNA) where: Base-Base interactions energy: -149.000 where: short stacking energy: -75.350 Base-Backbone interact. energy: -0.017 local terms energy: -78.395057 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -218.941785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.941785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.941785 (E_RNA) where: Base-Base interactions energy: -140.778 where: short stacking energy: -71.186 Base-Backbone interact. energy: -0.030 local terms energy: -78.133356 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -21.145 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: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -210.954944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.954944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.954944 (E_RNA) where: Base-Base interactions energy: -135.148 where: short stacking energy: -63.402 Base-Backbone interact. energy: -0.037 local terms energy: -75.770451 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -191.699119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.699119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.699119 (E_RNA) where: Base-Base interactions energy: -138.188 where: short stacking energy: -45.644 Base-Backbone interact. energy: -0.418 local terms energy: -53.092659 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -10.078 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -5.508 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: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -94.859179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.859179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.859179 (E_RNA) where: Base-Base interactions energy: -35.875 where: short stacking energy: -30.649 Base-Backbone interact. energy: -0.358 local terms energy: -58.626071 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -10.975 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -8.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -100.537415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.537415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.537415 (E_RNA) where: Base-Base interactions energy: -52.093 where: short stacking energy: -29.597 Base-Backbone interact. energy: -0.261 local terms energy: -48.183404 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -10.671 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: 0.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -90.215058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.215058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.215058 (E_RNA) where: Base-Base interactions energy: -32.903 where: short stacking energy: -24.269 Base-Backbone interact. energy: -0.178 local terms energy: -57.134534 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -2.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -80.993939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.993939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.993939 (E_RNA) where: Base-Base interactions energy: -27.969 where: short stacking energy: -27.614 Base-Backbone interact. energy: -0.107 local terms energy: -52.918017 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: -3.963 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: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -69.709867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.709867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.709867 (E_RNA) where: Base-Base interactions energy: -22.857 where: short stacking energy: -22.857 Base-Backbone interact. energy: -0.760 local terms energy: -46.093283 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -6.176 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -0.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -211.682007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.682007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.682007 (E_RNA) where: Base-Base interactions energy: -140.995 where: short stacking energy: -59.330 Base-Backbone interact. energy: -0.187 local terms energy: -70.500252 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -13.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -228.722601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.722601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.722601 (E_RNA) where: Base-Base interactions energy: -150.733 where: short stacking energy: -70.569 Base-Backbone interact. energy: -0.020 local terms energy: -77.969840 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -220.625507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.625507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.625507 (E_RNA) where: Base-Base interactions energy: -140.325 where: short stacking energy: -69.999 Base-Backbone interact. energy: -0.000 local terms energy: -80.299933 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -12.386 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: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -206.946762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.946762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.946762 (E_RNA) where: Base-Base interactions energy: -126.700 where: short stacking energy: -58.961 Base-Backbone interact. energy: -0.380 local terms energy: -79.866738 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -19.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -171.870216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.870216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.870216 (E_RNA) where: Base-Base interactions energy: -114.776 where: short stacking energy: -41.700 Base-Backbone interact. energy: -1.098 local terms energy: -55.996531 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -10.803 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -5.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -139.468280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.468280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.468280 (E_RNA) where: Base-Base interactions energy: -77.725 where: short stacking energy: -41.924 Base-Backbone interact. energy: -0.111 local terms energy: -61.632555 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -11.636 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -12.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -92.221254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.221254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.221254 (E_RNA) where: Base-Base interactions energy: -39.599 where: short stacking energy: -25.357 Base-Backbone interact. energy: -0.361 local terms energy: -52.261734 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -0.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -91.813999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.813999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.813999 (E_RNA) where: Base-Base interactions energy: -38.354 where: short stacking energy: -31.657 Base-Backbone interact. energy: -0.143 local terms energy: -53.316276 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -6.430 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: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -77.024373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.024373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.024373 (E_RNA) where: Base-Base interactions energy: -24.055 where: short stacking energy: -21.202 Base-Backbone interact. energy: -0.380 local terms energy: -52.589464 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -73.898693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.898693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.898693 (E_RNA) where: Base-Base interactions energy: -22.293 where: short stacking energy: -19.562 Base-Backbone interact. energy: -0.149 local terms energy: -51.456756 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -10.405 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -0.328 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: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -229.374076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.374076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.374076 (E_RNA) where: Base-Base interactions energy: -146.833 where: short stacking energy: -73.686 Base-Backbone interact. energy: -0.000 local terms energy: -82.540941 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -22.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -215.341947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.341947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.341947 (E_RNA) where: Base-Base interactions energy: -138.715 where: short stacking energy: -63.010 Base-Backbone interact. energy: -0.694 local terms energy: -75.932196 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -216.231444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.231444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.231444 (E_RNA) where: Base-Base interactions energy: -138.968 where: short stacking energy: -67.718 Base-Backbone interact. energy: -0.711 local terms energy: -76.552604 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -21.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -213.901828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.901828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.901828 (E_RNA) where: Base-Base interactions energy: -140.783 where: short stacking energy: -65.398 Base-Backbone interact. energy: -0.009 local terms energy: -73.110460 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -168.838907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.838907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.838907 (E_RNA) where: Base-Base interactions energy: -115.202 where: short stacking energy: -42.617 Base-Backbone interact. energy: -0.773 local terms energy: -52.864591 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -9.400 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -4.813 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: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -123.836420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.836420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.836420 (E_RNA) where: Base-Base interactions energy: -71.912 where: short stacking energy: -31.084 Base-Backbone interact. energy: 0.360 local terms energy: -52.285264 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -4.027 tors. eta vs tors. theta energy: -3.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -90.959408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.959408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.959408 (E_RNA) where: Base-Base interactions energy: -38.155 where: short stacking energy: -38.586 Base-Backbone interact. energy: -0.984 local terms energy: -51.820903 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -11.049 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -3.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -92.401257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.401257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.401257 (E_RNA) where: Base-Base interactions energy: -38.128 where: short stacking energy: -38.178 Base-Backbone interact. energy: 0.391 local terms energy: -54.664627 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -5.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -92.893212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.893212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.893212 (E_RNA) where: Base-Base interactions energy: -35.812 where: short stacking energy: -35.812 Base-Backbone interact. energy: 0.524 local terms energy: -57.605094 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -6.233 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: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -76.520795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.520795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.520795 (E_RNA) where: Base-Base interactions energy: -25.888 where: short stacking energy: -26.059 Base-Backbone interact. energy: 0.070 local terms energy: -50.703226 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -11.244 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -225.777420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.777420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.777420 (E_RNA) where: Base-Base interactions energy: -146.441 where: short stacking energy: -67.543 Base-Backbone interact. energy: -0.000 local terms energy: -79.335599 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -20.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -218.194422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.194422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.194422 (E_RNA) where: Base-Base interactions energy: -142.215 where: short stacking energy: -67.552 Base-Backbone interact. energy: -1.021 local terms energy: -74.958750 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -217.583731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.583731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.583731 (E_RNA) where: Base-Base interactions energy: -135.483 where: short stacking energy: -67.811 Base-Backbone interact. energy: -0.769 local terms energy: -81.331390 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -221.356067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.356067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.356067 (E_RNA) where: Base-Base interactions energy: -150.639 where: short stacking energy: -73.669 Base-Backbone interact. energy: 3.717 local terms energy: -74.434183 where: bonds (distance) C4'-P energy: -9.351 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -167.276281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.276281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.276281 (E_RNA) where: Base-Base interactions energy: -111.877 where: short stacking energy: -45.746 Base-Backbone interact. energy: 0.327 local terms energy: -55.725880 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -11.228 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -108.865670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.865670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.865670 (E_RNA) where: Base-Base interactions energy: -51.563 where: short stacking energy: -36.754 Base-Backbone interact. energy: -1.302 local terms energy: -56.001105 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -5.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -90.170254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.170254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.170254 (E_RNA) where: Base-Base interactions energy: -34.870 where: short stacking energy: -25.785 Base-Backbone interact. energy: -0.165 local terms energy: -55.134868 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -5.997 tors. eta vs tors. theta energy: -7.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -85.170873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.170873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.170873 (E_RNA) where: Base-Base interactions energy: -36.705 where: short stacking energy: -36.705 Base-Backbone interact. energy: -0.004 local terms energy: -48.462018 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: 2.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -87.797876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.797876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.797876 (E_RNA) where: Base-Base interactions energy: -37.330 where: short stacking energy: -31.665 Base-Backbone interact. energy: -0.138 local terms energy: -50.329606 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -5.842 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -4.006 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: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -72.077876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.077876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.077876 (E_RNA) where: Base-Base interactions energy: -19.935 where: short stacking energy: -19.935 Base-Backbone interact. energy: 1.283 local terms energy: -53.425362 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: 0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -231.448691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.448691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.448691 (E_RNA) where: Base-Base interactions energy: -153.234 where: short stacking energy: -75.328 Base-Backbone interact. energy: 1.775 local terms energy: -79.990108 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -217.208098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.208098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.208098 (E_RNA) where: Base-Base interactions energy: -139.417 where: short stacking energy: -68.691 Base-Backbone interact. energy: -0.006 local terms energy: -77.785137 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -19.918 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: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -218.229436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.229436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.229436 (E_RNA) where: Base-Base interactions energy: -144.339 where: short stacking energy: -64.198 Base-Backbone interact. energy: -0.549 local terms energy: -73.341446 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -10.738 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -19.421 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: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -210.266232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.266232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.266232 (E_RNA) where: Base-Base interactions energy: -138.009 where: short stacking energy: -71.593 Base-Backbone interact. energy: -0.039 local terms energy: -72.217531 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -11.115 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -20.323 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: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -173.896223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.896223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.896223 (E_RNA) where: Base-Base interactions energy: -117.336 where: short stacking energy: -46.381 Base-Backbone interact. energy: -0.198 local terms energy: -56.362312 where: bonds (distance) C4'-P energy: -9.425 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -8.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -95.959390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.959390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.959390 (E_RNA) where: Base-Base interactions energy: -40.350 where: short stacking energy: -28.351 Base-Backbone interact. energy: -0.381 local terms energy: -55.228069 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -3.392 tors. eta vs tors. theta energy: -5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -82.442488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.442488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.442488 (E_RNA) where: Base-Base interactions energy: -37.280 where: short stacking energy: -28.373 Base-Backbone interact. energy: -0.011 local terms energy: -45.151202 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -11.880 flat angles C4'-P-C4' energy: -11.545 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -1.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -86.894149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.894149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.894149 (E_RNA) where: Base-Base interactions energy: -33.452 where: short stacking energy: -32.105 Base-Backbone interact. energy: -0.827 local terms energy: -52.615496 where: bonds (distance) C4'-P energy: -7.724 bonds (distance) P-C4' energy: -12.111 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -8.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -83.818092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.818092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.818092 (E_RNA) where: Base-Base interactions energy: -35.137 where: short stacking energy: -32.328 Base-Backbone interact. energy: -0.037 local terms energy: -48.644525 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -10.019 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -4.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -82.997866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.997866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.997866 (E_RNA) where: Base-Base interactions energy: -35.103 where: short stacking energy: -18.265 Base-Backbone interact. energy: -0.086 local terms energy: -47.808496 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -6.476 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -6.005 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: 355 Temperature: 0.900000 Total energy: -222.870807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.870807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.870807 (E_RNA) where: Base-Base interactions energy: -141.974 where: short stacking energy: -70.460 Base-Backbone interact. energy: -0.576 local terms energy: -80.320058 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -10.722 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: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -232.372463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.372463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.372463 (E_RNA) where: Base-Base interactions energy: -152.892 where: short stacking energy: -75.572 Base-Backbone interact. energy: -0.282 local terms energy: -79.199295 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -205.535555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.535555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.535555 (E_RNA) where: Base-Base interactions energy: -142.922 where: short stacking energy: -67.635 Base-Backbone interact. energy: -0.198 local terms energy: -62.415266 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -14.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -216.662712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.662712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.662712 (E_RNA) where: Base-Base interactions energy: -141.120 where: short stacking energy: -72.701 Base-Backbone interact. energy: -0.000 local terms energy: -75.542419 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -20.626 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: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -186.921787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.921787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.921787 (E_RNA) where: Base-Base interactions energy: -128.794 where: short stacking energy: -44.356 Base-Backbone interact. energy: -1.796 local terms energy: -56.332022 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -10.802 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -8.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -97.839714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.839714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.839714 (E_RNA) where: Base-Base interactions energy: -30.311 where: short stacking energy: -30.311 Base-Backbone interact. energy: -0.062 local terms energy: -67.466128 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -12.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -85.012688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.012688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.012688 (E_RNA) where: Base-Base interactions energy: -33.724 where: short stacking energy: -28.847 Base-Backbone interact. energy: -0.087 local terms energy: -51.201462 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -90.989703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.989703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.989703 (E_RNA) where: Base-Base interactions energy: -44.786 where: short stacking energy: -34.419 Base-Backbone interact. energy: 1.501 local terms energy: -47.704842 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -7.994 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -2.505 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: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -71.796609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.796609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.796609 (E_RNA) where: Base-Base interactions energy: -21.679 where: short stacking energy: -21.679 Base-Backbone interact. energy: -0.439 local terms energy: -49.678275 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -11.688 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -63.804628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.804628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.804628 (E_RNA) where: Base-Base interactions energy: -26.801 where: short stacking energy: -26.801 Base-Backbone interact. energy: -0.187 local terms energy: -36.817030 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -8.295 flat angles C4'-P-C4' energy: -11.831 flat angles P-C4'-P energy: 1.671 tors. eta vs tors. theta energy: -1.354 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: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -234.169173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.169173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.169173 (E_RNA) where: Base-Base interactions energy: -153.653 where: short stacking energy: -72.443 Base-Backbone interact. energy: -0.000 local terms energy: -80.516098 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -221.380324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.380324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.380324 (E_RNA) where: Base-Base interactions energy: -144.114 where: short stacking energy: -76.547 Base-Backbone interact. energy: -0.034 local terms energy: -77.231944 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -23.309 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: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -209.814876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.814876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.814876 (E_RNA) where: Base-Base interactions energy: -133.072 where: short stacking energy: -68.350 Base-Backbone interact. energy: -0.011 local terms energy: -76.732125 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -220.113628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.113628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.113628 (E_RNA) where: Base-Base interactions energy: -146.924 where: short stacking energy: -72.476 Base-Backbone interact. energy: -0.007 local terms energy: -73.182772 where: bonds (distance) C4'-P energy: -9.665 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -8.544 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: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -142.275413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.275413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.275413 (E_RNA) where: Base-Base interactions energy: -93.193 where: short stacking energy: -31.968 Base-Backbone interact. energy: -0.935 local terms energy: -48.147812 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -10.006 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -5.939 tors. eta vs tors. theta energy: -0.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -84.312275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.312275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.312275 (E_RNA) where: Base-Base interactions energy: -31.343 where: short stacking energy: -31.343 Base-Backbone interact. energy: 0.794 local terms energy: -53.763501 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -1.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -93.082163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.082163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.082163 (E_RNA) where: Base-Base interactions energy: -36.800 where: short stacking energy: -20.309 Base-Backbone interact. energy: -0.313 local terms energy: -55.969375 where: bonds (distance) C4'-P energy: -9.239 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -4.622 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: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -76.725896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.725896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.725896 (E_RNA) where: Base-Base interactions energy: -26.048 where: short stacking energy: -21.383 Base-Backbone interact. energy: -0.077 local terms energy: -50.601115 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -9.276 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -76.200542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.200542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.200542 (E_RNA) where: Base-Base interactions energy: -26.272 where: short stacking energy: -25.496 Base-Backbone interact. energy: -0.209 local terms energy: -49.719923 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -8.877 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -79.057348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.057348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.057348 (E_RNA) where: Base-Base interactions energy: -33.672 where: short stacking energy: -27.753 Base-Backbone interact. energy: -1.111 local terms energy: -44.274484 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -2.245 tors. eta vs tors. theta energy: -3.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -225.979120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.979120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.979120 (E_RNA) where: Base-Base interactions energy: -148.994 where: short stacking energy: -77.346 Base-Backbone interact. energy: -0.002 local terms energy: -76.983136 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -11.583 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: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -221.423438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.423438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.423438 (E_RNA) where: Base-Base interactions energy: -145.321 where: short stacking energy: -74.113 Base-Backbone interact. energy: -0.004 local terms energy: -76.098228 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -20.355 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: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -217.252389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.252389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.252389 (E_RNA) where: Base-Base interactions energy: -136.323 where: short stacking energy: -66.194 Base-Backbone interact. energy: -0.047 local terms energy: -80.882118 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -19.991 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: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -213.667711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.667711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.667711 (E_RNA) where: Base-Base interactions energy: -135.439 where: short stacking energy: -67.133 Base-Backbone interact. energy: -0.009 local terms energy: -78.219788 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -21.061 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: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -120.364036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.364036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.364036 (E_RNA) where: Base-Base interactions energy: -67.277 where: short stacking energy: -38.002 Base-Backbone interact. energy: -0.360 local terms energy: -52.726349 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -12.479 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -4.785 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: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -93.552134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.552134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.552134 (E_RNA) where: Base-Base interactions energy: -42.292 where: short stacking energy: -26.392 Base-Backbone interact. energy: 0.979 local terms energy: -52.239001 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -3.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -81.373492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.373492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.373492 (E_RNA) where: Base-Base interactions energy: -29.797 where: short stacking energy: -29.229 Base-Backbone interact. energy: 0.382 local terms energy: -51.958555 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -9.340 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -88.966176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.966176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.966176 (E_RNA) where: Base-Base interactions energy: -31.082 where: short stacking energy: -30.578 Base-Backbone interact. energy: -0.003 local terms energy: -57.881095 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -10.836 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -8.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -95.209134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.209134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.209134 (E_RNA) where: Base-Base interactions energy: -41.444 where: short stacking energy: -41.444 Base-Backbone interact. energy: -0.119 local terms energy: -53.646587 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -11.463 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -5.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -75.662392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.662392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.662392 (E_RNA) where: Base-Base interactions energy: -23.197 where: short stacking energy: -22.594 Base-Backbone interact. energy: -0.154 local terms energy: -52.312114 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -11.091 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -5.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -223.353093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.353093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.353093 (E_RNA) where: Base-Base interactions energy: -144.811 where: short stacking energy: -76.668 Base-Backbone interact. energy: -0.000 local terms energy: -78.542028 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -229.556731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.556731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.556731 (E_RNA) where: Base-Base interactions energy: -150.729 where: short stacking energy: -74.054 Base-Backbone interact. energy: -0.001 local terms energy: -78.826898 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -220.422704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.422704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.422704 (E_RNA) where: Base-Base interactions energy: -139.796 where: short stacking energy: -74.489 Base-Backbone interact. energy: 0.471 local terms energy: -81.098539 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -19.566 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: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -218.192173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.192173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.192173 (E_RNA) where: Base-Base interactions energy: -139.286 where: short stacking energy: -67.333 Base-Backbone interact. energy: 0.091 local terms energy: -78.997219 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -22.016 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: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -108.286664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.286664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.286664 (E_RNA) where: Base-Base interactions energy: -46.386 where: short stacking energy: -45.132 Base-Backbone interact. energy: -0.249 local terms energy: -61.651917 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -9.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -92.361064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.361064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.361064 (E_RNA) where: Base-Base interactions energy: -38.382 where: short stacking energy: -36.242 Base-Backbone interact. energy: -0.127 local terms energy: -53.852567 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -3.728 tors. eta vs tors. theta energy: -8.624 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: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -88.436510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.436510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.436510 (E_RNA) where: Base-Base interactions energy: -29.469 where: short stacking energy: -29.469 Base-Backbone interact. energy: -0.101 local terms energy: -58.866948 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -4.490 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: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -95.713115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.713115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.713115 (E_RNA) where: Base-Base interactions energy: -35.658 where: short stacking energy: -35.509 Base-Backbone interact. energy: 0.095 local terms energy: -60.150838 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -7.161 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: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -73.840163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.840163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.840163 (E_RNA) where: Base-Base interactions energy: -21.640 where: short stacking energy: -21.172 Base-Backbone interact. energy: -0.126 local terms energy: -52.074499 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -10.622 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -2.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -67.610875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.610875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.610875 (E_RNA) where: Base-Base interactions energy: -21.363 where: short stacking energy: -21.101 Base-Backbone interact. energy: -0.246 local terms energy: -46.002679 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -8.478 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: -1.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -227.232686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.232686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.232686 (E_RNA) where: Base-Base interactions energy: -146.376 where: short stacking energy: -72.680 Base-Backbone interact. energy: 0.615 local terms energy: -81.472056 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -21.648 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: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -223.359727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.359727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.359727 (E_RNA) where: Base-Base interactions energy: -142.831 where: short stacking energy: -65.038 Base-Backbone interact. energy: -0.007 local terms energy: -80.521635 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -19.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -211.912697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.912697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.912697 (E_RNA) where: Base-Base interactions energy: -135.416 where: short stacking energy: -65.484 Base-Backbone interact. energy: -0.004 local terms energy: -76.492817 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -19.392 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: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -212.605280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.605280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.605280 (E_RNA) where: Base-Base interactions energy: -134.314 where: short stacking energy: -65.660 Base-Backbone interact. energy: -0.122 local terms energy: -78.169547 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -20.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -105.144541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.144541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.144541 (E_RNA) where: Base-Base interactions energy: -46.101 where: short stacking energy: -40.575 Base-Backbone interact. energy: -0.444 local terms energy: -58.599207 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -8.675 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -9.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -125.205281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.205281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.205281 (E_RNA) where: Base-Base interactions energy: -69.400 where: short stacking energy: -35.745 Base-Backbone interact. energy: 1.865 local terms energy: -57.669437 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -11.377 flat angles C4'-P-C4' energy: -9.329 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -9.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -82.270897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.270897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.270897 (E_RNA) where: Base-Base interactions energy: -36.969 where: short stacking energy: -25.217 Base-Backbone interact. energy: 0.266 local terms energy: -45.567796 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -11.313 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: 5.262 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: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -87.319521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.319521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.319521 (E_RNA) where: Base-Base interactions energy: -37.885 where: short stacking energy: -24.430 Base-Backbone interact. energy: -0.346 local terms energy: -49.088768 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -4.938 tors. eta vs tors. theta energy: -6.748 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: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -79.674114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.674114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.674114 (E_RNA) where: Base-Base interactions energy: -27.987 where: short stacking energy: -27.987 Base-Backbone interact. energy: -0.154 local terms energy: -51.532991 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -2.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -73.907391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.907391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.907391 (E_RNA) where: Base-Base interactions energy: -19.549 where: short stacking energy: -19.549 Base-Backbone interact. energy: -0.039 local terms energy: -54.319939 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -11.002 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: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -228.587354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.587354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.587354 (E_RNA) where: Base-Base interactions energy: -150.589 where: short stacking energy: -71.480 Base-Backbone interact. energy: -0.001 local terms energy: -77.998060 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -226.147777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.147777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.147777 (E_RNA) where: Base-Base interactions energy: -148.566 where: short stacking energy: -77.637 Base-Backbone interact. energy: -0.025 local terms energy: -77.556361 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -219.938430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.938430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.938430 (E_RNA) where: Base-Base interactions energy: -147.258 where: short stacking energy: -72.577 Base-Backbone interact. energy: -0.189 local terms energy: -72.491320 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -10.076 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -221.777352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.777352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.777352 (E_RNA) where: Base-Base interactions energy: -148.738 where: short stacking energy: -68.156 Base-Backbone interact. energy: -0.005 local terms energy: -73.034860 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -149.651266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.651266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.651266 (E_RNA) where: Base-Base interactions energy: -81.693 where: short stacking energy: -44.389 Base-Backbone interact. energy: -0.092 local terms energy: -67.866274 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -11.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -94.544916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.544916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.544916 (E_RNA) where: Base-Base interactions energy: -37.968 where: short stacking energy: -32.939 Base-Backbone interact. energy: -0.169 local terms energy: -56.408023 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -1.989 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: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -133.848400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.848400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.848400 (E_RNA) where: Base-Base interactions energy: -67.607 where: short stacking energy: -39.134 Base-Backbone interact. energy: -0.040 local terms energy: -66.201564 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -13.379 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -11.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -91.309459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.309459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.309459 (E_RNA) where: Base-Base interactions energy: -42.110 where: short stacking energy: -40.922 Base-Backbone interact. energy: -0.257 local terms energy: -48.942562 where: bonds (distance) C4'-P energy: -9.210 bonds (distance) P-C4' energy: -11.509 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -5.183 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: 360 Temperature: 1.300000 Total energy: -86.362252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.362252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.362252 (E_RNA) where: Base-Base interactions energy: -48.813 where: short stacking energy: -29.073 Base-Backbone interact. energy: 0.278 local terms energy: -37.827115 where: bonds (distance) C4'-P energy: -10.167 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -9.712 flat angles P-C4'-P energy: -2.361 tors. eta vs tors. theta energy: -0.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -78.038765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.038765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.038765 (E_RNA) where: Base-Base interactions energy: -27.063 where: short stacking energy: -10.318 Base-Backbone interact. energy: -0.761 local terms energy: -50.214899 where: bonds (distance) C4'-P energy: -10.932 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: 1.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -230.404236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.404236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.404236 (E_RNA) where: Base-Base interactions energy: -149.776 where: short stacking energy: -74.909 Base-Backbone interact. energy: -0.002 local terms energy: -80.626256 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -227.915283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.915283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.915283 (E_RNA) where: Base-Base interactions energy: -144.653 where: short stacking energy: -72.264 Base-Backbone interact. energy: -0.004 local terms energy: -83.258207 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -20.397 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: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -217.370619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.370619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.370619 (E_RNA) where: Base-Base interactions energy: -142.439 where: short stacking energy: -73.693 Base-Backbone interact. energy: -0.010 local terms energy: -74.921316 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -18.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -211.794875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.794875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.794875 (E_RNA) where: Base-Base interactions energy: -139.665 where: short stacking energy: -61.590 Base-Backbone interact. energy: -0.038 local terms energy: -72.092050 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -152.500412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.500412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.500412 (E_RNA) where: Base-Base interactions energy: -86.626 where: short stacking energy: -55.779 Base-Backbone interact. energy: 0.102 local terms energy: -65.976496 where: bonds (distance) C4'-P energy: -10.987 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -131.673932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.673932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.673932 (E_RNA) where: Base-Base interactions energy: -66.396 where: short stacking energy: -37.793 Base-Backbone interact. energy: 0.920 local terms energy: -66.198060 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -10.970 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: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -96.179802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.179802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.179802 (E_RNA) where: Base-Base interactions energy: -44.375 where: short stacking energy: -23.226 Base-Backbone interact. energy: -0.513 local terms energy: -51.291985 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -0.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -82.497000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.497000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.497000 (E_RNA) where: Base-Base interactions energy: -39.590 where: short stacking energy: -30.170 Base-Backbone interact. energy: -0.032 local terms energy: -42.875116 where: bonds (distance) C4'-P energy: -6.645 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -6.156 tors. eta vs tors. theta energy: -0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -78.514413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.514413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.514413 (E_RNA) where: Base-Base interactions energy: -28.126 where: short stacking energy: -28.081 Base-Backbone interact. energy: -0.162 local terms energy: -50.226236 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -12.201 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -4.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -71.200333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.200333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.200333 (E_RNA) where: Base-Base interactions energy: -22.164 where: short stacking energy: -22.164 Base-Backbone interact. energy: -0.087 local terms energy: -48.948867 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -0.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -230.806185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.806185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.806185 (E_RNA) where: Base-Base interactions energy: -151.719 where: short stacking energy: -73.641 Base-Backbone interact. energy: 1.999 local terms energy: -81.085838 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -227.671214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.671214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.671214 (E_RNA) where: Base-Base interactions energy: -150.595 where: short stacking energy: -67.633 Base-Backbone interact. energy: -0.023 local terms energy: -77.053329 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -20.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -220.752602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.752602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.752602 (E_RNA) where: Base-Base interactions energy: -145.463 where: short stacking energy: -68.735 Base-Backbone interact. energy: -0.001 local terms energy: -75.289119 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -20.064 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: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -212.739536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.739536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.739536 (E_RNA) where: Base-Base interactions energy: -135.421 where: short stacking energy: -69.842 Base-Backbone interact. energy: -0.005 local terms energy: -77.313656 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -18.405 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: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -132.417971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.417971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.417971 (E_RNA) where: Base-Base interactions energy: -74.927 where: short stacking energy: -52.537 Base-Backbone interact. energy: -0.089 local terms energy: -57.402095 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -8.108 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -125.469320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.469320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.469320 (E_RNA) where: Base-Base interactions energy: -65.794 where: short stacking energy: -34.485 Base-Backbone interact. energy: -0.731 local terms energy: -58.944206 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -2.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -90.635225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.635225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.635225 (E_RNA) where: Base-Base interactions energy: -37.253 where: short stacking energy: -34.355 Base-Backbone interact. energy: -0.681 local terms energy: -52.701516 where: bonds (distance) C4'-P energy: -9.465 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -6.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -83.091867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.091867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.091867 (E_RNA) where: Base-Base interactions energy: -28.616 where: short stacking energy: -25.033 Base-Backbone interact. energy: -0.084 local terms energy: -54.392498 where: bonds (distance) C4'-P energy: -11.778 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -5.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -86.841465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.841465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.841465 (E_RNA) where: Base-Base interactions energy: -36.447 where: short stacking energy: -26.657 Base-Backbone interact. energy: -0.109 local terms energy: -50.285124 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -9.660 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -6.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -84.304615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.304615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.304615 (E_RNA) where: Base-Base interactions energy: -30.727 where: short stacking energy: -30.011 Base-Backbone interact. energy: -0.104 local terms energy: -53.473944 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -12.730 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -231.909377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.909377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.909377 (E_RNA) where: Base-Base interactions energy: -152.038 where: short stacking energy: -74.968 Base-Backbone interact. energy: -0.987 local terms energy: -78.884367 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -20.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -220.706107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.706107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.706107 (E_RNA) where: Base-Base interactions energy: -145.721 where: short stacking energy: -68.673 Base-Backbone interact. energy: -0.643 local terms energy: -74.342246 where: bonds (distance) C4'-P energy: -10.111 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -214.002600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.002600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.002600 (E_RNA) where: Base-Base interactions energy: -143.923 where: short stacking energy: -66.029 Base-Backbone interact. energy: -0.001 local terms energy: -70.078705 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -217.251310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.251310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.251310 (E_RNA) where: Base-Base interactions energy: -145.960 where: short stacking energy: -71.538 Base-Backbone interact. energy: -0.051 local terms energy: -71.240494 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -143.122405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.122405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.122405 (E_RNA) where: Base-Base interactions energy: -89.101 where: short stacking energy: -41.423 Base-Backbone interact. energy: -0.098 local terms energy: -53.923967 where: bonds (distance) C4'-P energy: -6.170 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -9.168 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: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -125.496826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.496826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.496826 (E_RNA) where: Base-Base interactions energy: -58.313 where: short stacking energy: -33.708 Base-Backbone interact. energy: -0.253 local terms energy: -66.931050 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -8.730 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: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -87.457871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.457871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.457871 (E_RNA) where: Base-Base interactions energy: -30.863 where: short stacking energy: -30.863 Base-Backbone interact. energy: -0.135 local terms energy: -56.459489 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -12.261 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -3.123 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: 363 Temperature: 1.250000 Total energy: -87.019474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.019474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.019474 (E_RNA) where: Base-Base interactions energy: -38.071 where: short stacking energy: -25.915 Base-Backbone interact. energy: -0.033 local terms energy: -48.916070 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -11.013 flat angles C4'-P-C4' energy: -10.167 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -6.708 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: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -80.731663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.731663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.731663 (E_RNA) where: Base-Base interactions energy: -27.697 where: short stacking energy: -26.018 Base-Backbone interact. energy: 0.119 local terms energy: -53.153368 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -74.677694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.677694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.677694 (E_RNA) where: Base-Base interactions energy: -21.263 where: short stacking energy: -19.560 Base-Backbone interact. energy: -0.450 local terms energy: -52.965317 where: bonds (distance) C4'-P energy: -11.131 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -1.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -225.855782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.855782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.855782 (E_RNA) where: Base-Base interactions energy: -148.723 where: short stacking energy: -75.590 Base-Backbone interact. energy: -0.004 local terms energy: -77.128539 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -232.772313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.772313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.772313 (E_RNA) where: Base-Base interactions energy: -151.303 where: short stacking energy: -74.933 Base-Backbone interact. energy: -0.001 local terms energy: -81.468650 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -221.256410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.256410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.256410 (E_RNA) where: Base-Base interactions energy: -145.948 where: short stacking energy: -67.021 Base-Backbone interact. energy: -0.002 local terms energy: -75.306217 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -19.603 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: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -211.358441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.358441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.358441 (E_RNA) where: Base-Base interactions energy: -140.985 where: short stacking energy: -73.771 Base-Backbone interact. energy: -0.044 local terms energy: -70.329316 where: bonds (distance) C4'-P energy: -10.786 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -18.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -158.380572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.380572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.380572 (E_RNA) where: Base-Base interactions energy: -99.552 where: short stacking energy: -39.663 Base-Backbone interact. energy: -0.177 local terms energy: -58.650692 where: bonds (distance) C4'-P energy: -7.936 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -9.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -121.695164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.695164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.695164 (E_RNA) where: Base-Base interactions energy: -66.760 where: short stacking energy: -35.361 Base-Backbone interact. energy: 0.284 local terms energy: -55.219509 where: bonds (distance) C4'-P energy: -8.867 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -11.161 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -8.120 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: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -85.924085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.924085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.924085 (E_RNA) where: Base-Base interactions energy: -38.861 where: short stacking energy: -34.488 Base-Backbone interact. energy: -0.521 local terms energy: -46.541983 where: bonds (distance) C4'-P energy: -10.614 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -6.768 tors. eta vs tors. theta energy: -1.422 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: 364 Temperature: 1.250000 Total energy: -82.509620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.509620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.509620 (E_RNA) where: Base-Base interactions energy: -33.366 where: short stacking energy: -19.520 Base-Backbone interact. energy: -0.118 local terms energy: -49.025630 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -12.158 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: 1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -75.131344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.131344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.131344 (E_RNA) where: Base-Base interactions energy: -29.937 where: short stacking energy: -28.259 Base-Backbone interact. energy: -0.268 local terms energy: -44.926543 where: bonds (distance) C4'-P energy: -7.938 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -5.018 tors. eta vs tors. theta energy: -2.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -74.823827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.823827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.823827 (E_RNA) where: Base-Base interactions energy: -28.641 where: short stacking energy: -28.641 Base-Backbone interact. energy: -0.105 local terms energy: -46.077744 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -8.600 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -2.930 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: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -230.268386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.268386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.268386 (E_RNA) where: Base-Base interactions energy: -154.259 where: short stacking energy: -74.960 Base-Backbone interact. energy: -0.907 local terms energy: -75.102054 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -217.987099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.987099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.987099 (E_RNA) where: Base-Base interactions energy: -144.260 where: short stacking energy: -65.438 Base-Backbone interact. energy: -0.216 local terms energy: -73.511251 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -219.194428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.194428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.194428 (E_RNA) where: Base-Base interactions energy: -141.201 where: short stacking energy: -69.977 Base-Backbone interact. energy: -0.000 local terms energy: -77.993498 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -153.561406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.561406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.561406 (E_RNA) where: Base-Base interactions energy: -100.278 where: short stacking energy: -44.771 Base-Backbone interact. energy: -0.219 local terms energy: -53.063721 where: bonds (distance) C4'-P energy: -10.956 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -4.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -189.346857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.346857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.346857 (E_RNA) where: Base-Base interactions energy: -124.265 where: short stacking energy: -50.464 Base-Backbone interact. energy: -0.167 local terms energy: -64.914952 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -12.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -97.833323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.833323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.833323 (E_RNA) where: Base-Base interactions energy: -45.094 where: short stacking energy: -38.005 Base-Backbone interact. energy: -0.228 local terms energy: -52.511327 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -2.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -88.091139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.091139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.091139 (E_RNA) where: Base-Base interactions energy: -43.052 where: short stacking energy: -10.923 Base-Backbone interact. energy: 0.880 local terms energy: -45.918337 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: 7.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -88.002474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.002474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.002474 (E_RNA) where: Base-Base interactions energy: -30.306 where: short stacking energy: -30.306 Base-Backbone interact. energy: -0.158 local terms energy: -57.538427 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -6.270 tors. eta vs tors. theta energy: -6.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -81.950441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.950441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.950441 (E_RNA) where: Base-Base interactions energy: -25.810 where: short stacking energy: -17.276 Base-Backbone interact. energy: -0.453 local terms energy: -55.687362 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -12.572 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -4.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -75.947330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.947330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.947330 (E_RNA) where: Base-Base interactions energy: -33.314 where: short stacking energy: -24.262 Base-Backbone interact. energy: -0.007 local terms energy: -42.626298 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -11.856 flat angles C4'-P-C4' energy: -11.001 flat angles P-C4'-P energy: -4.626 tors. eta vs tors. theta energy: -2.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -216.849379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.849379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.849379 (E_RNA) where: Base-Base interactions energy: -141.534 where: short stacking energy: -65.698 Base-Backbone interact. energy: -0.060 local terms energy: -75.255544 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -19.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -222.050640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.050640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.050640 (E_RNA) where: Base-Base interactions energy: -143.823 where: short stacking energy: -71.672 Base-Backbone interact. energy: -0.012 local terms energy: -78.215290 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -22.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -225.048176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.048176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.048176 (E_RNA) where: Base-Base interactions energy: -144.742 where: short stacking energy: -75.212 Base-Backbone interact. energy: -0.166 local terms energy: -80.140076 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -182.089566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.089566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.089566 (E_RNA) where: Base-Base interactions energy: -113.894 where: short stacking energy: -46.623 Base-Backbone interact. energy: -0.206 local terms energy: -67.989476 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -12.049 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: 366 Temperature: 1.100000 Total energy: -106.568119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.568119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.568119 (E_RNA) where: Base-Base interactions energy: -49.949 where: short stacking energy: -36.223 Base-Backbone interact. energy: 1.632 local terms energy: -58.251491 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -4.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -182.073265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.073265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.073265 (E_RNA) where: Base-Base interactions energy: -118.746 where: short stacking energy: -46.392 Base-Backbone interact. energy: -0.193 local terms energy: -63.134803 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -92.106160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.106160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.106160 (E_RNA) where: Base-Base interactions energy: -34.979 where: short stacking energy: -34.979 Base-Backbone interact. energy: -0.007 local terms energy: -57.120614 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -11.352 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -6.963 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: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -82.828961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.828961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.828961 (E_RNA) where: Base-Base interactions energy: -34.393 where: short stacking energy: -27.197 Base-Backbone interact. energy: 0.076 local terms energy: -48.512008 where: bonds (distance) C4'-P energy: -7.850 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -84.196080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.196080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.196080 (E_RNA) where: Base-Base interactions energy: -40.935 where: short stacking energy: -23.368 Base-Backbone interact. energy: 2.501 local terms energy: -45.761951 where: bonds (distance) C4'-P energy: -5.632 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -2.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -78.395615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.395615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.395615 (E_RNA) where: Base-Base interactions energy: -25.505 where: short stacking energy: -25.505 Base-Backbone interact. energy: -0.576 local terms energy: -52.314607 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -12.721 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -0.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -231.604069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.604069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.604069 (E_RNA) where: Base-Base interactions energy: -150.495 where: short stacking energy: -69.907 Base-Backbone interact. energy: -0.587 local terms energy: -80.522024 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -22.281 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: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -229.796280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.796280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.796280 (E_RNA) where: Base-Base interactions energy: -150.487 where: short stacking energy: -72.383 Base-Backbone interact. energy: -0.001 local terms energy: -79.308616 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -224.383301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.383301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.383301 (E_RNA) where: Base-Base interactions energy: -142.489 where: short stacking energy: -65.652 Base-Backbone interact. energy: -0.339 local terms energy: -81.554578 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -158.295432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.295432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.295432 (E_RNA) where: Base-Base interactions energy: -97.246 where: short stacking energy: -43.082 Base-Backbone interact. energy: -0.409 local terms energy: -60.640705 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -4.781 tors. eta vs tors. theta energy: -8.118 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: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -183.721590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.721590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.721590 (E_RNA) where: Base-Base interactions energy: -123.448 where: short stacking energy: -52.236 Base-Backbone interact. energy: 0.154 local terms energy: -60.427406 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -14.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -158.949150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.949150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.949150 (E_RNA) where: Base-Base interactions energy: -103.058 where: short stacking energy: -55.331 Base-Backbone interact. energy: 2.136 local terms energy: -58.027121 where: bonds (distance) C4'-P energy: -7.954 bonds (distance) P-C4' energy: -11.883 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -15.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -97.178825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.178825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.178825 (E_RNA) where: Base-Base interactions energy: -47.591 where: short stacking energy: -27.950 Base-Backbone interact. energy: -0.040 local terms energy: -49.547721 where: bonds (distance) C4'-P energy: -11.039 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: -1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -87.953545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.953545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.953545 (E_RNA) where: Base-Base interactions energy: -37.096 where: short stacking energy: -24.921 Base-Backbone interact. energy: 0.227 local terms energy: -51.083871 where: bonds (distance) C4'-P energy: -10.746 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -3.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -77.939826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.939826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.939826 (E_RNA) where: Base-Base interactions energy: -33.378 where: short stacking energy: -18.681 Base-Backbone interact. energy: -0.784 local terms energy: -43.777619 where: bonds (distance) C4'-P energy: -7.380 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -10.767 flat angles P-C4'-P energy: -5.881 tors. eta vs tors. theta energy: -2.505 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: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -66.737660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.737660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.737660 (E_RNA) where: Base-Base interactions energy: -21.357 where: short stacking energy: -18.430 Base-Backbone interact. energy: 0.140 local terms energy: -45.520814 where: bonds (distance) C4'-P energy: -8.447 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: 1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -232.586705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.586705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.586705 (E_RNA) where: Base-Base interactions energy: -153.180 where: short stacking energy: -74.365 Base-Backbone interact. energy: -0.848 local terms energy: -78.558202 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -219.288718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.288718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.288718 (E_RNA) where: Base-Base interactions energy: -143.145 where: short stacking energy: -63.360 Base-Backbone interact. energy: -0.003 local terms energy: -76.141072 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -9.900 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: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -224.636392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.636392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.636392 (E_RNA) where: Base-Base interactions energy: -145.869 where: short stacking energy: -70.428 Base-Backbone interact. energy: -0.001 local terms energy: -78.766648 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -21.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -202.364143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.364143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.364143 (E_RNA) where: Base-Base interactions energy: -132.359 where: short stacking energy: -63.706 Base-Backbone interact. energy: -0.003 local terms energy: -70.001991 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -11.872 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -17.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -196.675181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.675181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.675181 (E_RNA) where: Base-Base interactions energy: -126.324 where: short stacking energy: -54.448 Base-Backbone interact. energy: -0.134 local terms energy: -70.216790 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -140.788913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.788913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.788913 (E_RNA) where: Base-Base interactions energy: -75.741 where: short stacking energy: -29.323 Base-Backbone interact. energy: -0.229 local terms energy: -64.818871 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -10.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -102.966612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.966612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.966612 (E_RNA) where: Base-Base interactions energy: -44.170 where: short stacking energy: -27.670 Base-Backbone interact. energy: -0.614 local terms energy: -58.183215 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -2.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -87.873820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.873820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.873820 (E_RNA) where: Base-Base interactions energy: -33.501 where: short stacking energy: -29.736 Base-Backbone interact. energy: -0.096 local terms energy: -54.276402 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -5.984 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: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -92.282974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.282974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.282974 (E_RNA) where: Base-Base interactions energy: -46.414 where: short stacking energy: -28.028 Base-Backbone interact. energy: -0.183 local terms energy: -45.685584 where: bonds (distance) C4'-P energy: -9.958 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -4.978 tors. eta vs tors. theta energy: 0.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -63.872706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.872706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.872706 (E_RNA) where: Base-Base interactions energy: -16.380 where: short stacking energy: -12.074 Base-Backbone interact. energy: -0.118 local terms energy: -47.374567 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -12.481 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: 1.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -229.767156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.767156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.767156 (E_RNA) where: Base-Base interactions energy: -148.253 where: short stacking energy: -68.588 Base-Backbone interact. energy: -0.002 local terms energy: -81.511797 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -21.009 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: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -224.372936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.372936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.372936 (E_RNA) where: Base-Base interactions energy: -146.448 where: short stacking energy: -71.637 Base-Backbone interact. energy: -0.289 local terms energy: -77.635877 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -7.834 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: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -225.192780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.192780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.192780 (E_RNA) where: Base-Base interactions energy: -147.325 where: short stacking energy: -69.702 Base-Backbone interact. energy: -1.057 local terms energy: -76.810901 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -12.469 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -210.664511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.664511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.664511 (E_RNA) where: Base-Base interactions energy: -135.639 where: short stacking energy: -73.081 Base-Backbone interact. energy: 0.344 local terms energy: -75.369011 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -217.240978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.240978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.240978 (E_RNA) where: Base-Base interactions energy: -140.772 where: short stacking energy: -65.008 Base-Backbone interact. energy: -0.001 local terms energy: -76.467940 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -18.592 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: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -97.613551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.613551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.613551 (E_RNA) where: Base-Base interactions energy: -35.707 where: short stacking energy: -34.893 Base-Backbone interact. energy: -0.078 local terms energy: -61.828553 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -10.724 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -8.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -130.682386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.682386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.682386 (E_RNA) where: Base-Base interactions energy: -79.641 where: short stacking energy: -25.927 Base-Backbone interact. energy: -0.254 local terms energy: -50.786995 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -12.333 flat angles C4'-P-C4' energy: -11.560 flat angles P-C4'-P energy: -4.291 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: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -84.197043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.197043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.197043 (E_RNA) where: Base-Base interactions energy: -35.160 where: short stacking energy: -23.797 Base-Backbone interact. energy: -0.177 local terms energy: -48.859766 where: bonds (distance) C4'-P energy: -8.759 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -8.769 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -77.022553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.022553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.022553 (E_RNA) where: Base-Base interactions energy: -35.509 where: short stacking energy: -35.509 Base-Backbone interact. energy: -0.050 local terms energy: -41.463201 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -8.685 flat angles C4'-P-C4' energy: -9.707 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -4.674 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: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -71.021441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.021441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.021441 (E_RNA) where: Base-Base interactions energy: -24.779 where: short stacking energy: -20.018 Base-Backbone interact. energy: -0.145 local terms energy: -46.097191 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -4.198 tors. eta vs tors. theta energy: -0.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -228.347147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.347147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.347147 (E_RNA) where: Base-Base interactions energy: -149.623 where: short stacking energy: -76.250 Base-Backbone interact. energy: -0.005 local terms energy: -78.719141 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -11.968 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -22.362 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: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -219.905113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.905113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.905113 (E_RNA) where: Base-Base interactions energy: -146.978 where: short stacking energy: -65.730 Base-Backbone interact. energy: 0.212 local terms energy: -73.138374 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -19.601 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: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -221.997728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.997728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.997728 (E_RNA) where: Base-Base interactions energy: -149.361 where: short stacking energy: -70.729 Base-Backbone interact. energy: 0.789 local terms energy: -73.425949 where: bonds (distance) C4'-P energy: -9.097 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -19.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -210.844833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.844833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.844833 (E_RNA) where: Base-Base interactions energy: -139.042 where: short stacking energy: -68.297 Base-Backbone interact. energy: -0.006 local terms energy: -71.796539 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -11.688 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -20.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -216.018816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.018816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.018816 (E_RNA) where: Base-Base interactions energy: -138.385 where: short stacking energy: -65.803 Base-Backbone interact. energy: 0.453 local terms energy: -78.087337 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -20.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -93.905810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.905810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.905810 (E_RNA) where: Base-Base interactions energy: -36.963 where: short stacking energy: -36.963 Base-Backbone interact. energy: -0.091 local terms energy: -56.851653 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -3.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -93.575552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.575552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.575552 (E_RNA) where: Base-Base interactions energy: -37.606 where: short stacking energy: -28.803 Base-Backbone interact. energy: -0.086 local terms energy: -55.882970 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -3.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -83.556217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.556217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.556217 (E_RNA) where: Base-Base interactions energy: -36.768 where: short stacking energy: -32.535 Base-Backbone interact. energy: -0.205 local terms energy: -46.583443 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -10.540 flat angles C4'-P-C4' energy: -9.721 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -5.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -103.602613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.602613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.602613 (E_RNA) where: Base-Base interactions energy: -45.606 where: short stacking energy: -25.563 Base-Backbone interact. energy: -0.153 local terms energy: -57.843121 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -5.888 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -65.116094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.116094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.116094 (E_RNA) where: Base-Base interactions energy: -21.447 where: short stacking energy: -16.097 Base-Backbone interact. energy: -0.236 local terms energy: -43.432110 where: bonds (distance) C4'-P energy: -9.184 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: 2.204 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: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -231.457571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.457571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.457571 (E_RNA) where: Base-Base interactions energy: -149.798 where: short stacking energy: -77.674 Base-Backbone interact. energy: -0.001 local terms energy: -81.658621 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -22.446 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: 371 Temperature: 0.950000 Total energy: -226.699806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.699806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.699806 (E_RNA) where: Base-Base interactions energy: -144.387 where: short stacking energy: -64.872 Base-Backbone interact. energy: 0.669 local terms energy: -82.982039 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -22.859 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: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -221.846917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.846917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.846917 (E_RNA) where: Base-Base interactions energy: -147.357 where: short stacking energy: -74.009 Base-Backbone interact. energy: 0.018 local terms energy: -74.507481 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -11.792 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -209.532482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.532482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.532482 (E_RNA) where: Base-Base interactions energy: -132.620 where: short stacking energy: -65.284 Base-Backbone interact. energy: -0.028 local terms energy: -76.885182 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -9.463 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: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -208.105079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.105079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.105079 (E_RNA) where: Base-Base interactions energy: -137.056 where: short stacking energy: -69.026 Base-Backbone interact. energy: -0.874 local terms energy: -70.174394 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -93.267823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.267823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.267823 (E_RNA) where: Base-Base interactions energy: -41.002 where: short stacking energy: -32.126 Base-Backbone interact. energy: -0.182 local terms energy: -52.083926 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -9.253 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -2.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -90.853295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.853295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.853295 (E_RNA) where: Base-Base interactions energy: -39.743 where: short stacking energy: -25.364 Base-Backbone interact. energy: -0.390 local terms energy: -50.720261 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -11.899 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -0.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -81.345573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.345573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.345573 (E_RNA) where: Base-Base interactions energy: -31.648 where: short stacking energy: -23.236 Base-Backbone interact. energy: 1.846 local terms energy: -51.543572 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -11.883 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -104.264001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.264001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.264001 (E_RNA) where: Base-Base interactions energy: -59.670 where: short stacking energy: -34.236 Base-Backbone interact. energy: -0.173 local terms energy: -44.421314 where: bonds (distance) C4'-P energy: -6.803 bonds (distance) P-C4' energy: -9.256 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -4.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -95.150963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.150963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.150963 (E_RNA) where: Base-Base interactions energy: -45.736 where: short stacking energy: -19.729 Base-Backbone interact. energy: -0.260 local terms energy: -49.154811 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -1.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -228.192085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.192085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.192085 (E_RNA) where: Base-Base interactions energy: -149.084 where: short stacking energy: -76.170 Base-Backbone interact. energy: -0.003 local terms energy: -79.105644 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -214.362836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.362836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.362836 (E_RNA) where: Base-Base interactions energy: -137.272 where: short stacking energy: -67.346 Base-Backbone interact. energy: -0.132 local terms energy: -76.958739 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -227.035815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.035815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.035815 (E_RNA) where: Base-Base interactions energy: -143.634 where: short stacking energy: -72.820 Base-Backbone interact. energy: -0.346 local terms energy: -83.056595 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -208.900135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.900135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.900135 (E_RNA) where: Base-Base interactions energy: -133.167 where: short stacking energy: -64.405 Base-Backbone interact. energy: -0.006 local terms energy: -75.726699 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -20.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -210.241643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.241643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.241643 (E_RNA) where: Base-Base interactions energy: -134.324 where: short stacking energy: -67.718 Base-Backbone interact. energy: -0.087 local terms energy: -75.831039 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -106.983133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.983133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.983133 (E_RNA) where: Base-Base interactions energy: -46.448 where: short stacking energy: -41.565 Base-Backbone interact. energy: -0.144 local terms energy: -60.391023 where: bonds (distance) C4'-P energy: -10.168 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -8.765 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: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -95.713682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.713682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.713682 (E_RNA) where: Base-Base interactions energy: -35.305 where: short stacking energy: -35.018 Base-Backbone interact. energy: -0.121 local terms energy: -60.287617 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -11.246 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -10.828 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: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -91.701650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.701650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.701650 (E_RNA) where: Base-Base interactions energy: -40.790 where: short stacking energy: -31.737 Base-Backbone interact. energy: -0.047 local terms energy: -50.864964 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -10.940 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -2.312 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -74.584668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.584668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.584668 (E_RNA) where: Base-Base interactions energy: -25.408 where: short stacking energy: -18.621 Base-Backbone interact. energy: -0.305 local terms energy: -48.871216 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -3.647 tors. eta vs tors. theta energy: -0.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -96.307473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.307473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.307473 (E_RNA) where: Base-Base interactions energy: -55.830 where: short stacking energy: -25.790 Base-Backbone interact. energy: -0.504 local terms energy: -39.973537 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -10.755 flat angles C4'-P-C4' energy: -10.216 flat angles P-C4'-P energy: -5.536 tors. eta vs tors. theta energy: -3.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -225.377499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.377499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.377499 (E_RNA) where: Base-Base interactions energy: -149.858 where: short stacking energy: -72.402 Base-Backbone interact. energy: -0.009 local terms energy: -75.510319 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -12.026 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -20.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -224.679074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.679074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.679074 (E_RNA) where: Base-Base interactions energy: -146.622 where: short stacking energy: -74.057 Base-Backbone interact. energy: -0.001 local terms energy: -78.055979 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -204.256791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.256791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.256791 (E_RNA) where: Base-Base interactions energy: -132.844 where: short stacking energy: -65.162 Base-Backbone interact. energy: -0.079 local terms energy: -71.332928 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -17.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -206.209804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.209804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.209804 (E_RNA) where: Base-Base interactions energy: -135.654 where: short stacking energy: -58.908 Base-Backbone interact. energy: -0.002 local terms energy: -70.553533 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -13.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -189.494698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.494698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.494698 (E_RNA) where: Base-Base interactions energy: -128.909 where: short stacking energy: -58.609 Base-Backbone interact. energy: -0.357 local terms energy: -60.228757 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -4.383 tors. eta vs tors. theta energy: -12.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -107.233401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.233401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.233401 (E_RNA) where: Base-Base interactions energy: -54.264 where: short stacking energy: -36.984 Base-Backbone interact. energy: -0.916 local terms energy: -52.053236 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -11.125 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -5.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -84.561672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.561672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.561672 (E_RNA) where: Base-Base interactions energy: -39.645 where: short stacking energy: -24.789 Base-Backbone interact. energy: -0.240 local terms energy: -44.676969 where: bonds (distance) C4'-P energy: -10.911 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -4.494 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: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -106.983334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.983334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.983334 (E_RNA) where: Base-Base interactions energy: -48.855 where: short stacking energy: -26.429 Base-Backbone interact. energy: 0.442 local terms energy: -58.570648 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -9.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -85.104926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.104926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.104926 (E_RNA) where: Base-Base interactions energy: -39.563 where: short stacking energy: -28.660 Base-Backbone interact. energy: -0.023 local terms energy: -45.519344 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -11.658 flat angles C4'-P-C4' energy: -8.862 flat angles P-C4'-P energy: -3.343 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: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -95.055179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.055179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.055179 (E_RNA) where: Base-Base interactions energy: -60.526 where: short stacking energy: -26.919 Base-Backbone interact. energy: 1.160 local terms energy: -35.689525 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: 1.788 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -220.973361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.973361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.973361 (E_RNA) where: Base-Base interactions energy: -141.932 where: short stacking energy: -69.023 Base-Backbone interact. energy: -0.612 local terms energy: -78.429090 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -9.840 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: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -223.045827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.045827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.045827 (E_RNA) where: Base-Base interactions energy: -145.027 where: short stacking energy: -71.456 Base-Backbone interact. energy: -0.066 local terms energy: -77.952723 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -11.315 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: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -210.976387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.976387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.976387 (E_RNA) where: Base-Base interactions energy: -135.548 where: short stacking energy: -67.169 Base-Backbone interact. energy: -0.003 local terms energy: -75.425403 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -20.712 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: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -202.905342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.905342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.905342 (E_RNA) where: Base-Base interactions energy: -133.978 where: short stacking energy: -65.615 Base-Backbone interact. energy: -0.299 local terms energy: -68.628155 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -12.244 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -202.577366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.577366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.577366 (E_RNA) where: Base-Base interactions energy: -137.456 where: short stacking energy: -65.441 Base-Backbone interact. energy: -0.035 local terms energy: -65.085941 where: bonds (distance) C4'-P energy: -9.173 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -97.351253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.351253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.351253 (E_RNA) where: Base-Base interactions energy: -47.850 where: short stacking energy: -32.808 Base-Backbone interact. energy: -0.030 local terms energy: -49.471490 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -5.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -96.724870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.724870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.724870 (E_RNA) where: Base-Base interactions energy: -40.147 where: short stacking energy: -34.434 Base-Backbone interact. energy: 0.081 local terms energy: -56.659634 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -9.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -103.209954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.209954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.209954 (E_RNA) where: Base-Base interactions energy: -46.566 where: short stacking energy: -27.793 Base-Backbone interact. energy: -0.156 local terms energy: -56.487767 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: -1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -74.887484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.887484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.887484 (E_RNA) where: Base-Base interactions energy: -25.881 where: short stacking energy: -17.173 Base-Backbone interact. energy: -2.597 local terms energy: -46.409800 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -10.979 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: 1.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -74.446134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.446134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.446134 (E_RNA) where: Base-Base interactions energy: -24.220 where: short stacking energy: -20.945 Base-Backbone interact. energy: -0.108 local terms energy: -50.118255 where: bonds (distance) C4'-P energy: -7.901 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -3.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -232.517026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.517026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.517026 (E_RNA) where: Base-Base interactions energy: -152.794 where: short stacking energy: -75.885 Base-Backbone interact. energy: -0.295 local terms energy: -79.428900 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -219.721914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.721914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.721914 (E_RNA) where: Base-Base interactions energy: -140.495 where: short stacking energy: -70.564 Base-Backbone interact. energy: 0.619 local terms energy: -79.845390 where: bonds (distance) C4'-P energy: -10.775 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -212.806177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.806177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.806177 (E_RNA) where: Base-Base interactions energy: -135.303 where: short stacking energy: -70.170 Base-Backbone interact. energy: -0.252 local terms energy: -77.251953 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -18.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -203.140628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.140628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.140628 (E_RNA) where: Base-Base interactions energy: -134.994 where: short stacking energy: -65.873 Base-Backbone interact. energy: -0.009 local terms energy: -68.137577 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -13.711 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -17.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -193.075396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.075396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.075396 (E_RNA) where: Base-Base interactions energy: -127.093 where: short stacking energy: -51.001 Base-Backbone interact. energy: -0.107 local terms energy: -65.874810 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -13.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -84.565784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.565784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.565784 (E_RNA) where: Base-Base interactions energy: -37.874 where: short stacking energy: -26.453 Base-Backbone interact. energy: -0.152 local terms energy: -46.539834 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -9.196 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: 0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -106.984483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.984483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.984483 (E_RNA) where: Base-Base interactions energy: -52.953 where: short stacking energy: -25.517 Base-Backbone interact. energy: -0.175 local terms energy: -53.856863 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -84.944208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.944208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.944208 (E_RNA) where: Base-Base interactions energy: -35.024 where: short stacking energy: -34.888 Base-Backbone interact. energy: -0.090 local terms energy: -49.829763 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -11.571 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -4.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -81.477504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.477504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.477504 (E_RNA) where: Base-Base interactions energy: -30.797 where: short stacking energy: -30.694 Base-Backbone interact. energy: -0.027 local terms energy: -50.653259 where: bonds (distance) C4'-P energy: -9.222 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -5.448 tors. eta vs tors. theta energy: -5.364 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: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -80.706766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.706766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.706766 (E_RNA) where: Base-Base interactions energy: -29.798 where: short stacking energy: -28.603 Base-Backbone interact. energy: -0.207 local terms energy: -50.701535 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -225.475922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.475922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.475922 (E_RNA) where: Base-Base interactions energy: -144.713 where: short stacking energy: -72.794 Base-Backbone interact. energy: -0.007 local terms energy: -80.755610 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -20.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -225.038724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.038724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.038724 (E_RNA) where: Base-Base interactions energy: -142.562 where: short stacking energy: -68.655 Base-Backbone interact. energy: -0.102 local terms energy: -82.375543 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -11.389 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: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -213.438799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.438799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.438799 (E_RNA) where: Base-Base interactions energy: -138.299 where: short stacking energy: -70.136 Base-Backbone interact. energy: -0.014 local terms energy: -75.125525 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -19.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -217.419506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.419506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.419506 (E_RNA) where: Base-Base interactions energy: -135.519 where: short stacking energy: -61.303 Base-Backbone interact. energy: -0.017 local terms energy: -81.883880 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -18.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -192.756782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.756782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.756782 (E_RNA) where: Base-Base interactions energy: -126.249 where: short stacking energy: -60.703 Base-Backbone interact. energy: -0.012 local terms energy: -66.495817 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -9.322 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -15.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -108.113781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.113781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.113781 (E_RNA) where: Base-Base interactions energy: -48.537 where: short stacking energy: -25.250 Base-Backbone interact. energy: 0.218 local terms energy: -59.794733 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -91.256121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.256121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.256121 (E_RNA) where: Base-Base interactions energy: -34.108 where: short stacking energy: -34.108 Base-Backbone interact. energy: -0.103 local terms energy: -57.044700 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -6.941 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: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -91.731826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.731826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.731826 (E_RNA) where: Base-Base interactions energy: -43.290 where: short stacking energy: -38.724 Base-Backbone interact. energy: -0.163 local terms energy: -48.278454 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -11.675 flat angles C4'-P-C4' energy: -5.105 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -9.134 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: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -92.138037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.138037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.138037 (E_RNA) where: Base-Base interactions energy: -41.113 where: short stacking energy: -30.749 Base-Backbone interact. energy: -0.113 local terms energy: -50.911517 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -10.559 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -3.525 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: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -72.594634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.594634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.594634 (E_RNA) where: Base-Base interactions energy: -22.320 where: short stacking energy: -21.854 Base-Backbone interact. energy: -0.077 local terms energy: -50.198039 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -12.490 flat angles C4'-P-C4' energy: -11.626 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -214.907844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.907844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.907844 (E_RNA) where: Base-Base interactions energy: -139.059 where: short stacking energy: -64.291 Base-Backbone interact. energy: -0.003 local terms energy: -75.846219 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -19.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -223.075543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.075543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.075543 (E_RNA) where: Base-Base interactions energy: -144.114 where: short stacking energy: -72.892 Base-Backbone interact. energy: -0.001 local terms energy: -78.960052 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -20.551 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: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -214.013584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.013584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.013584 (E_RNA) where: Base-Base interactions energy: -136.747 where: short stacking energy: -63.167 Base-Backbone interact. energy: -1.124 local terms energy: -76.141873 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -211.121711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.121711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.121711 (E_RNA) where: Base-Base interactions energy: -132.578 where: short stacking energy: -62.785 Base-Backbone interact. energy: -0.032 local terms energy: -78.511872 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -21.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -206.831296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.831296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.831296 (E_RNA) where: Base-Base interactions energy: -135.267 where: short stacking energy: -65.282 Base-Backbone interact. energy: -0.001 local terms energy: -71.563355 where: bonds (distance) C4'-P energy: -9.506 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -18.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -92.322889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.322889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.322889 (E_RNA) where: Base-Base interactions energy: -42.896 where: short stacking energy: -28.688 Base-Backbone interact. energy: -0.217 local terms energy: -49.209724 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -1.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -88.796643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.796643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.796643 (E_RNA) where: Base-Base interactions energy: -43.724 where: short stacking energy: -34.938 Base-Backbone interact. energy: -0.136 local terms energy: -44.936305 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: 1.473 tors. eta vs tors. theta energy: -4.229 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: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -91.725309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.725309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.725309 (E_RNA) where: Base-Base interactions energy: -55.022 where: short stacking energy: -30.153 Base-Backbone interact. energy: -0.145 local terms energy: -36.557954 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -9.723 flat angles C4'-P-C4' energy: -7.540 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: 0.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -84.329646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.329646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.329646 (E_RNA) where: Base-Base interactions energy: -35.012 where: short stacking energy: -16.505 Base-Backbone interact. energy: -0.131 local terms energy: -49.186676 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -8.489 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -0.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -73.984944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.984944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.984944 (E_RNA) where: Base-Base interactions energy: -26.855 where: short stacking energy: -21.651 Base-Backbone interact. energy: -0.246 local terms energy: -46.883680 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: 2.229 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: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -228.443366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.443366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.443366 (E_RNA) where: Base-Base interactions energy: -144.976 where: short stacking energy: -67.117 Base-Backbone interact. energy: -0.542 local terms energy: -82.925680 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -222.659674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.659674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.659674 (E_RNA) where: Base-Base interactions energy: -143.684 where: short stacking energy: -73.417 Base-Backbone interact. energy: -0.003 local terms energy: -78.972972 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -210.869388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.869388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.869388 (E_RNA) where: Base-Base interactions energy: -136.420 where: short stacking energy: -67.042 Base-Backbone interact. energy: -0.289 local terms energy: -74.159933 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -200.004486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.004486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.004486 (E_RNA) where: Base-Base interactions energy: -130.779 where: short stacking energy: -63.012 Base-Backbone interact. energy: -0.015 local terms energy: -69.210152 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -10.890 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -19.429 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: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -216.021491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.021491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.021491 (E_RNA) where: Base-Base interactions energy: -147.749 where: short stacking energy: -66.452 Base-Backbone interact. energy: -0.074 local terms energy: -68.198732 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -10.715 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -5.409 tors. eta vs tors. theta energy: -21.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -134.571880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.571880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.571880 (E_RNA) where: Base-Base interactions energy: -79.924 where: short stacking energy: -46.699 Base-Backbone interact. energy: 0.853 local terms energy: -55.501331 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -9.241 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -10.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -93.524551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.524551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.524551 (E_RNA) where: Base-Base interactions energy: -49.334 where: short stacking energy: -20.827 Base-Backbone interact. energy: -0.130 local terms energy: -44.060238 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -9.941 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: 0.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -117.930546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.930546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.930546 (E_RNA) where: Base-Base interactions energy: -72.126 where: short stacking energy: -35.747 Base-Backbone interact. energy: -0.028 local terms energy: -45.776711 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -7.119 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -3.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -91.561225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.561225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.561225 (E_RNA) where: Base-Base interactions energy: -35.155 where: short stacking energy: -33.516 Base-Backbone interact. energy: -0.060 local terms energy: -56.346006 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -8.374 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -72.497529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.497529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.497529 (E_RNA) where: Base-Base interactions energy: -29.628 where: short stacking energy: -29.628 Base-Backbone interact. energy: -0.062 local terms energy: -42.807246 where: bonds (distance) C4'-P energy: -8.941 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -1.571 tors. eta vs tors. theta energy: -5.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -232.647084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.647084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.647084 (E_RNA) where: Base-Base interactions energy: -152.851 where: short stacking energy: -76.244 Base-Backbone interact. energy: -0.001 local terms energy: -79.795409 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -228.744693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.744693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.744693 (E_RNA) where: Base-Base interactions energy: -143.577 where: short stacking energy: -72.473 Base-Backbone interact. energy: -0.002 local terms energy: -85.165062 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -20.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -214.218944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.218944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.218944 (E_RNA) where: Base-Base interactions energy: -140.392 where: short stacking energy: -66.159 Base-Backbone interact. energy: -0.006 local terms energy: -73.820472 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -22.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -217.985868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.985868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.985868 (E_RNA) where: Base-Base interactions energy: -138.608 where: short stacking energy: -66.092 Base-Backbone interact. energy: -0.002 local terms energy: -79.376073 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -207.510103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.510103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.510103 (E_RNA) where: Base-Base interactions energy: -137.765 where: short stacking energy: -64.755 Base-Backbone interact. energy: -0.001 local terms energy: -69.744486 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -20.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -141.398877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.398877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.398877 (E_RNA) where: Base-Base interactions energy: -73.079 where: short stacking energy: -48.408 Base-Backbone interact. energy: -0.001 local terms energy: -68.319441 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -13.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -83.836147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.836147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.836147 (E_RNA) where: Base-Base interactions energy: -31.340 where: short stacking energy: -28.986 Base-Backbone interact. energy: -0.374 local terms energy: -52.122238 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -10.706 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -3.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -82.016608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.016608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.016608 (E_RNA) where: Base-Base interactions energy: -32.148 where: short stacking energy: -30.615 Base-Backbone interact. energy: -0.202 local terms energy: -49.666538 where: bonds (distance) C4'-P energy: -5.119 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -8.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -87.866473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.866473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.866473 (E_RNA) where: Base-Base interactions energy: -38.902 where: short stacking energy: -33.932 Base-Backbone interact. energy: 0.033 local terms energy: -48.997668 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -6.767 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -4.105 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: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -77.260475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.260475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.260475 (E_RNA) where: Base-Base interactions energy: -25.015 where: short stacking energy: -14.852 Base-Backbone interact. energy: -0.107 local terms energy: -52.138251 where: bonds (distance) C4'-P energy: -10.323 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: 0.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -228.187692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.187692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.187692 (E_RNA) where: Base-Base interactions energy: -146.038 where: short stacking energy: -72.683 Base-Backbone interact. energy: 1.003 local terms energy: -83.152522 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -21.814 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: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -225.430366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.430366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.430366 (E_RNA) where: Base-Base interactions energy: -154.779 where: short stacking energy: -77.035 Base-Backbone interact. energy: -0.000 local terms energy: -70.650742 where: bonds (distance) C4'-P energy: -9.541 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -17.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -205.995748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.995748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.995748 (E_RNA) where: Base-Base interactions energy: -130.366 where: short stacking energy: -63.310 Base-Backbone interact. energy: -0.101 local terms energy: -75.528575 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -19.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -204.327561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.327561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.327561 (E_RNA) where: Base-Base interactions energy: -127.909 where: short stacking energy: -63.699 Base-Backbone interact. energy: -0.044 local terms energy: -76.374648 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -17.061 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: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -207.381356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.381356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.381356 (E_RNA) where: Base-Base interactions energy: -141.956 where: short stacking energy: -69.743 Base-Backbone interact. energy: 0.895 local terms energy: -66.320772 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -16.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -115.024768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.024768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.024768 (E_RNA) where: Base-Base interactions energy: -60.238 where: short stacking energy: -25.363 Base-Backbone interact. energy: 0.547 local terms energy: -55.333765 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -95.352735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.352735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.352735 (E_RNA) where: Base-Base interactions energy: -40.748 where: short stacking energy: -40.748 Base-Backbone interact. energy: -0.036 local terms energy: -54.568114 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -3.108 tors. eta vs tors. theta energy: -6.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -84.965436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.965436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.965436 (E_RNA) where: Base-Base interactions energy: -35.184 where: short stacking energy: -29.422 Base-Backbone interact. energy: 0.408 local terms energy: -50.189721 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -10.557 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -9.739 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: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -82.965766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.965766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.965766 (E_RNA) where: Base-Base interactions energy: -26.491 where: short stacking energy: -26.491 Base-Backbone interact. energy: -0.008 local terms energy: -56.467103 where: bonds (distance) C4'-P energy: -10.812 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -5.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -76.265749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.265749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.265749 (E_RNA) where: Base-Base interactions energy: -35.340 where: short stacking energy: -29.997 Base-Backbone interact. energy: 0.195 local terms energy: -41.120536 where: bonds (distance) C4'-P energy: -5.757 bonds (distance) P-C4' energy: -12.044 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: 0.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -234.693855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.693855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.693855 (E_RNA) where: Base-Base interactions energy: -151.800 where: short stacking energy: -74.800 Base-Backbone interact. energy: -0.009 local terms energy: -82.885807 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -226.475992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.475992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.475992 (E_RNA) where: Base-Base interactions energy: -146.115 where: short stacking energy: -63.743 Base-Backbone interact. energy: -0.001 local terms energy: -80.359672 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -18.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -207.904460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.904460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.904460 (E_RNA) where: Base-Base interactions energy: -129.543 where: short stacking energy: -60.887 Base-Backbone interact. energy: -0.489 local terms energy: -77.872825 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -19.490 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: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -195.140914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.140914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.140914 (E_RNA) where: Base-Base interactions energy: -126.756 where: short stacking energy: -58.403 Base-Backbone interact. energy: -0.417 local terms energy: -67.968540 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -14.227 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: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -205.861974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.861974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.861974 (E_RNA) where: Base-Base interactions energy: -128.157 where: short stacking energy: -60.966 Base-Backbone interact. energy: -0.403 local terms energy: -77.301171 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -96.119736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.119736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.119736 (E_RNA) where: Base-Base interactions energy: -46.403 where: short stacking energy: -38.121 Base-Backbone interact. energy: -0.496 local terms energy: -49.221034 where: bonds (distance) C4'-P energy: -10.216 bonds (distance) P-C4' energy: -9.749 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -4.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -146.840364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.840364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.840364 (E_RNA) where: Base-Base interactions energy: -84.629 where: short stacking energy: -41.761 Base-Backbone interact. energy: -0.172 local terms energy: -62.039870 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -5.279 tors. eta vs tors. theta energy: -12.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -85.576369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.576369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.576369 (E_RNA) where: Base-Base interactions energy: -27.102 where: short stacking energy: -26.143 Base-Backbone interact. energy: 1.347 local terms energy: -59.821207 where: bonds (distance) C4'-P energy: -10.827 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -5.533 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: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -81.766254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.766254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.766254 (E_RNA) where: Base-Base interactions energy: -30.987 where: short stacking energy: -24.064 Base-Backbone interact. energy: 0.298 local terms energy: -51.076322 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -10.352 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: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -77.638211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.638211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.638211 (E_RNA) where: Base-Base interactions energy: -33.362 where: short stacking energy: -22.177 Base-Backbone interact. energy: -0.513 local terms energy: -43.763812 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -11.675 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: 3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -238.796101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.796101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.796101 (E_RNA) where: Base-Base interactions energy: -154.350 where: short stacking energy: -77.145 Base-Backbone interact. energy: -0.001 local terms energy: -84.445206 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -20.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -227.590483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.590483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.590483 (E_RNA) where: Base-Base interactions energy: -153.308 where: short stacking energy: -79.006 Base-Backbone interact. energy: -0.101 local terms energy: -74.181498 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -21.694 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: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -211.322640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.322640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.322640 (E_RNA) where: Base-Base interactions energy: -134.776 where: short stacking energy: -65.720 Base-Backbone interact. energy: -0.641 local terms energy: -75.906272 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -21.210 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: 382 Temperature: 1.050000 Total energy: -198.255298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.255298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.255298 (E_RNA) where: Base-Base interactions energy: -130.665 where: short stacking energy: -63.614 Base-Backbone interact. energy: -0.004 local terms energy: -67.585997 where: bonds (distance) C4'-P energy: -9.370 bonds (distance) P-C4' energy: -12.632 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -20.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -215.059102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.059102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.059102 (E_RNA) where: Base-Base interactions energy: -140.393 where: short stacking energy: -68.645 Base-Backbone interact. energy: -0.005 local terms energy: -74.661052 where: bonds (distance) C4'-P energy: -10.509 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -106.295905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.295905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.295905 (E_RNA) where: Base-Base interactions energy: -44.404 where: short stacking energy: -44.404 Base-Backbone interact. energy: -0.017 local terms energy: -61.875538 where: bonds (distance) C4'-P energy: -11.261 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -12.289 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -128.188451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.188451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.188451 (E_RNA) where: Base-Base interactions energy: -77.230 where: short stacking energy: -34.477 Base-Backbone interact. energy: -0.192 local terms energy: -50.766729 where: bonds (distance) C4'-P energy: -10.000 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -77.048334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.048334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.048334 (E_RNA) where: Base-Base interactions energy: -27.380 where: short stacking energy: -27.380 Base-Backbone interact. energy: -0.808 local terms energy: -48.860290 where: bonds (distance) C4'-P energy: -9.093 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -10.885 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -5.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -78.010313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.010313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.010313 (E_RNA) where: Base-Base interactions energy: -30.840 where: short stacking energy: -30.840 Base-Backbone interact. energy: -0.226 local terms energy: -46.944626 where: bonds (distance) C4'-P energy: -10.802 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: 1.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -78.381764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.381764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.381764 (E_RNA) where: Base-Base interactions energy: -33.635 where: short stacking energy: -10.511 Base-Backbone interact. energy: -0.094 local terms energy: -44.652354 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: 0.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -224.655490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.655490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.655490 (E_RNA) where: Base-Base interactions energy: -145.255 where: short stacking energy: -66.334 Base-Backbone interact. energy: 0.401 local terms energy: -79.801010 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -10.910 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: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -216.184016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.184016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.184016 (E_RNA) where: Base-Base interactions energy: -138.429 where: short stacking energy: -70.515 Base-Backbone interact. energy: -0.006 local terms energy: -77.748938 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -21.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -220.806047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.806047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.806047 (E_RNA) where: Base-Base interactions energy: -140.757 where: short stacking energy: -70.321 Base-Backbone interact. energy: -0.224 local terms energy: -79.825695 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -203.268118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.268118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.268118 (E_RNA) where: Base-Base interactions energy: -134.911 where: short stacking energy: -63.424 Base-Backbone interact. energy: -0.039 local terms energy: -68.318147 where: bonds (distance) C4'-P energy: -11.823 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -17.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -198.681044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.681044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.681044 (E_RNA) where: Base-Base interactions energy: -128.790 where: short stacking energy: -67.987 Base-Backbone interact. energy: -0.340 local terms energy: -69.550206 where: bonds (distance) C4'-P energy: -6.862 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -21.997 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: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -165.888748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.888748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.888748 (E_RNA) where: Base-Base interactions energy: -101.526 where: short stacking energy: -45.790 Base-Backbone interact. energy: -0.116 local terms energy: -64.247071 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -12.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -87.953582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.953582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.953582 (E_RNA) where: Base-Base interactions energy: -32.581 where: short stacking energy: -32.366 Base-Backbone interact. energy: -0.015 local terms energy: -55.357790 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -11.374 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -77.870563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.870563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.870563 (E_RNA) where: Base-Base interactions energy: -30.072 where: short stacking energy: -26.858 Base-Backbone interact. energy: -0.487 local terms energy: -47.311177 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -11.200 flat angles C4'-P-C4' energy: -8.210 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -4.483 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: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -83.341579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.341579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.341579 (E_RNA) where: Base-Base interactions energy: -31.932 where: short stacking energy: -19.906 Base-Backbone interact. energy: -0.681 local terms energy: -50.728133 where: bonds (distance) C4'-P energy: -8.816 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -71.067394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.067394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.067394 (E_RNA) where: Base-Base interactions energy: -23.528 where: short stacking energy: -18.696 Base-Backbone interact. energy: -0.193 local terms energy: -47.346679 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -10.325 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -1.418 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: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -211.237537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.237537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.237537 (E_RNA) where: Base-Base interactions energy: -136.164 where: short stacking energy: -56.712 Base-Backbone interact. energy: -0.031 local terms energy: -75.041890 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -16.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -225.983109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.983109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.983109 (E_RNA) where: Base-Base interactions energy: -147.071 where: short stacking energy: -74.087 Base-Backbone interact. energy: -0.225 local terms energy: -78.687143 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -227.198223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.198223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.198223 (E_RNA) where: Base-Base interactions energy: -143.508 where: short stacking energy: -70.099 Base-Backbone interact. energy: -0.000 local terms energy: -83.690373 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -22.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -181.266611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.266611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.266611 (E_RNA) where: Base-Base interactions energy: -119.264 where: short stacking energy: -57.760 Base-Backbone interact. energy: -0.076 local terms energy: -61.926427 where: bonds (distance) C4'-P energy: -9.603 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -13.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -177.585839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.585839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.585839 (E_RNA) where: Base-Base interactions energy: -110.449 where: short stacking energy: -53.007 Base-Backbone interact. energy: -0.399 local terms energy: -66.737676 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -12.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -199.675972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.675972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.675972 (E_RNA) where: Base-Base interactions energy: -124.960 where: short stacking energy: -62.277 Base-Backbone interact. energy: -0.032 local terms energy: -74.684510 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -18.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -84.590185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.590185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.590185 (E_RNA) where: Base-Base interactions energy: -36.806 where: short stacking energy: -30.369 Base-Backbone interact. energy: -1.140 local terms energy: -46.643799 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -9.575 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -3.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -84.580964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.580964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.580964 (E_RNA) where: Base-Base interactions energy: -36.290 where: short stacking energy: -27.817 Base-Backbone interact. energy: 0.674 local terms energy: -48.965011 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -11.534 flat angles C4'-P-C4' energy: -9.035 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -5.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -75.290790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.290790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.290790 (E_RNA) where: Base-Base interactions energy: -27.360 where: short stacking energy: -24.641 Base-Backbone interact. energy: -0.348 local terms energy: -47.582718 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -11.116 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: 0.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -78.892024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.892024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.892024 (E_RNA) where: Base-Base interactions energy: -33.141 where: short stacking energy: -32.322 Base-Backbone interact. energy: -0.111 local terms energy: -45.639735 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -0.498 tors. eta vs tors. theta energy: -4.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -223.928722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.928722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.928722 (E_RNA) where: Base-Base interactions energy: -143.579 where: short stacking energy: -75.075 Base-Backbone interact. energy: 0.632 local terms energy: -80.981572 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -224.338681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.338681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.338681 (E_RNA) where: Base-Base interactions energy: -147.288 where: short stacking energy: -69.535 Base-Backbone interact. energy: -0.004 local terms energy: -77.046797 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -10.473 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: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -215.386209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.386209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.386209 (E_RNA) where: Base-Base interactions energy: -136.758 where: short stacking energy: -68.856 Base-Backbone interact. energy: -0.029 local terms energy: -78.599207 where: bonds (distance) C4'-P energy: -11.082 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -13.059 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: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -191.166204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.166204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.166204 (E_RNA) where: Base-Base interactions energy: -122.972 where: short stacking energy: -56.198 Base-Backbone interact. energy: -0.343 local terms energy: -67.851688 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -18.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -193.227270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.227270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.227270 (E_RNA) where: Base-Base interactions energy: -126.088 where: short stacking energy: -61.700 Base-Backbone interact. energy: -0.845 local terms energy: -66.294243 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -201.123361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.123361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.123361 (E_RNA) where: Base-Base interactions energy: -131.862 where: short stacking energy: -53.873 Base-Backbone interact. energy: -0.082 local terms energy: -69.178839 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -15.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -105.584708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.584708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.584708 (E_RNA) where: Base-Base interactions energy: -50.725 where: short stacking energy: -27.133 Base-Backbone interact. energy: -0.414 local terms energy: -54.445352 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -12.113 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -4.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -84.902425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.902425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.902425 (E_RNA) where: Base-Base interactions energy: -38.307 where: short stacking energy: -31.836 Base-Backbone interact. energy: -0.410 local terms energy: -46.185158 where: bonds (distance) C4'-P energy: -10.359 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -3.762 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -3.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -74.325459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.325459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.325459 (E_RNA) where: Base-Base interactions energy: -28.221 where: short stacking energy: -25.899 Base-Backbone interact. energy: -0.056 local terms energy: -46.048877 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: 4.192 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: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -74.064909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.064909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.064909 (E_RNA) where: Base-Base interactions energy: -31.981 where: short stacking energy: -14.633 Base-Backbone interact. energy: -0.371 local terms energy: -41.713580 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -7.999 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -3.975 tors. eta vs tors. theta energy: 0.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -230.820367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.820367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.820367 (E_RNA) where: Base-Base interactions energy: -147.634 where: short stacking energy: -77.254 Base-Backbone interact. energy: -0.008 local terms energy: -83.178140 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -22.356 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: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -218.281964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.281964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.281964 (E_RNA) where: Base-Base interactions energy: -138.224 where: short stacking energy: -62.061 Base-Backbone interact. energy: -0.002 local terms energy: -80.055940 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -11.286 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: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -222.449472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.449472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.449472 (E_RNA) where: Base-Base interactions energy: -144.144 where: short stacking energy: -70.982 Base-Backbone interact. energy: -0.291 local terms energy: -78.014688 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -21.452 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: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -191.711351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.711351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.711351 (E_RNA) where: Base-Base interactions energy: -122.230 where: short stacking energy: -61.394 Base-Backbone interact. energy: -0.074 local terms energy: -69.407216 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -201.415788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.415788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.415788 (E_RNA) where: Base-Base interactions energy: -132.015 where: short stacking energy: -51.935 Base-Backbone interact. energy: -0.579 local terms energy: -68.821677 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -12.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -198.318508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.318508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.318508 (E_RNA) where: Base-Base interactions energy: -130.896 where: short stacking energy: -65.315 Base-Backbone interact. energy: -0.156 local terms energy: -67.266800 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -84.326952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.326952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.326952 (E_RNA) where: Base-Base interactions energy: -34.169 where: short stacking energy: -30.974 Base-Backbone interact. energy: -0.305 local terms energy: -49.852943 where: bonds (distance) C4'-P energy: -10.767 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -9.046 flat angles P-C4'-P energy: -7.072 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: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -111.620745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.620745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.620745 (E_RNA) where: Base-Base interactions energy: -61.254 where: short stacking energy: -41.378 Base-Backbone interact. energy: -0.241 local terms energy: -50.126019 where: bonds (distance) C4'-P energy: -3.628 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -10.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -94.483412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.483412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.483412 (E_RNA) where: Base-Base interactions energy: -36.832 where: short stacking energy: -35.482 Base-Backbone interact. energy: -0.662 local terms energy: -56.989435 where: bonds (distance) C4'-P energy: -9.157 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -4.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -74.821032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.821032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.821032 (E_RNA) where: Base-Base interactions energy: -29.949 where: short stacking energy: -27.499 Base-Backbone interact. energy: -0.530 local terms energy: -44.342052 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -11.389 flat angles P-C4'-P energy: -6.224 tors. eta vs tors. theta energy: -0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -214.205424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.205424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.205424 (E_RNA) where: Base-Base interactions energy: -145.268 where: short stacking energy: -67.463 Base-Backbone interact. energy: -0.114 local terms energy: -68.822782 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -18.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -220.869749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.869749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.869749 (E_RNA) where: Base-Base interactions energy: -141.248 where: short stacking energy: -68.047 Base-Backbone interact. energy: -0.064 local terms energy: -79.558444 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -216.164309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.164309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.164309 (E_RNA) where: Base-Base interactions energy: -138.870 where: short stacking energy: -69.648 Base-Backbone interact. energy: -0.042 local terms energy: -77.252173 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -204.712513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.712513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.712513 (E_RNA) where: Base-Base interactions energy: -129.363 where: short stacking energy: -56.035 Base-Backbone interact. energy: -0.142 local terms energy: -75.208147 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -19.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -170.464602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.464602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.464602 (E_RNA) where: Base-Base interactions energy: -105.975 where: short stacking energy: -47.587 Base-Backbone interact. energy: -0.621 local terms energy: -63.868519 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -11.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -196.597082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.597082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.597082 (E_RNA) where: Base-Base interactions energy: -130.752 where: short stacking energy: -60.969 Base-Backbone interact. energy: -0.006 local terms energy: -65.839016 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -9.573 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -15.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -82.719258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.719258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.719258 (E_RNA) where: Base-Base interactions energy: -33.801 where: short stacking energy: -31.582 Base-Backbone interact. energy: -0.232 local terms energy: -48.686551 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -10.319 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -0.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -79.454569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.454569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.454569 (E_RNA) where: Base-Base interactions energy: -26.786 where: short stacking energy: -24.468 Base-Backbone interact. energy: -0.251 local terms energy: -52.417496 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -10.613 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -0.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -74.740469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.740469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.740469 (E_RNA) where: Base-Base interactions energy: -25.284 where: short stacking energy: -27.084 Base-Backbone interact. energy: -0.049 local terms energy: -49.407700 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -8.405 flat angles C4'-P-C4' energy: -11.886 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -6.529 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: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -69.884800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.884800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.884800 (E_RNA) where: Base-Base interactions energy: -25.637 where: short stacking energy: -17.730 Base-Backbone interact. energy: -0.729 local terms energy: -43.518994 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -11.168 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: 5.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -224.855291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.855291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.855291 (E_RNA) where: Base-Base interactions energy: -143.225 where: short stacking energy: -70.081 Base-Backbone interact. energy: -0.923 local terms energy: -80.707944 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -12.308 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -22.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -219.889772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.889772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.889772 (E_RNA) where: Base-Base interactions energy: -144.482 where: short stacking energy: -66.001 Base-Backbone interact. energy: -0.618 local terms energy: -74.790172 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -216.883678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.883678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.883678 (E_RNA) where: Base-Base interactions energy: -137.363 where: short stacking energy: -59.795 Base-Backbone interact. energy: -0.046 local terms energy: -79.474685 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -20.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -219.402065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.402065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.402065 (E_RNA) where: Base-Base interactions energy: -135.641 where: short stacking energy: -68.662 Base-Backbone interact. energy: -0.324 local terms energy: -83.436945 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -21.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -193.903783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.903783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.903783 (E_RNA) where: Base-Base interactions energy: -115.276 where: short stacking energy: -55.998 Base-Backbone interact. energy: -0.062 local terms energy: -78.566329 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -18.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -152.915443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.915443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.915443 (E_RNA) where: Base-Base interactions energy: -95.302 where: short stacking energy: -43.837 Base-Backbone interact. energy: -0.239 local terms energy: -57.373846 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -2.121 tors. eta vs tors. theta energy: -13.166 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: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -89.066917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.066917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.066917 (E_RNA) where: Base-Base interactions energy: -38.568 where: short stacking energy: -21.914 Base-Backbone interact. energy: -0.530 local terms energy: -49.968450 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -11.811 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: 1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -95.919482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.919482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.919482 (E_RNA) where: Base-Base interactions energy: -40.024 where: short stacking energy: -30.810 Base-Backbone interact. energy: -0.146 local terms energy: -55.750075 where: bonds (distance) C4'-P energy: -10.170 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -6.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -86.378992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.378992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.378992 (E_RNA) where: Base-Base interactions energy: -39.966 where: short stacking energy: -19.044 Base-Backbone interact. energy: -0.159 local terms energy: -46.253624 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -0.898 tors. eta vs tors. theta energy: 0.974 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: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -72.297181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.297181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.297181 (E_RNA) where: Base-Base interactions energy: -21.080 where: short stacking energy: -21.380 Base-Backbone interact. energy: -0.145 local terms energy: -51.071755 where: bonds (distance) C4'-P energy: -6.949 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -3.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -219.591103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.591103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.591103 (E_RNA) where: Base-Base interactions energy: -139.022 where: short stacking energy: -73.797 Base-Backbone interact. energy: -0.007 local terms energy: -80.562031 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -222.008175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.008175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.008175 (E_RNA) where: Base-Base interactions energy: -143.606 where: short stacking energy: -71.065 Base-Backbone interact. energy: -0.002 local terms energy: -78.400359 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -12.468 flat angles P-C4'-P energy: -13.886 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: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -210.454357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.454357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.454357 (E_RNA) where: Base-Base interactions energy: -134.551 where: short stacking energy: -64.838 Base-Backbone interact. energy: -0.027 local terms energy: -75.876088 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -20.156 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: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -218.406131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.406131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.406131 (E_RNA) where: Base-Base interactions energy: -143.578 where: short stacking energy: -71.626 Base-Backbone interact. energy: -0.000 local terms energy: -74.827708 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -11.391 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -195.560376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.560376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.560376 (E_RNA) where: Base-Base interactions energy: -125.718 where: short stacking energy: -64.088 Base-Backbone interact. energy: -0.022 local terms energy: -69.820546 where: bonds (distance) C4'-P energy: -9.280 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -166.504500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.504500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.504500 (E_RNA) where: Base-Base interactions energy: -106.051 where: short stacking energy: -49.165 Base-Backbone interact. energy: 0.224 local terms energy: -60.678499 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -9.843 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: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -77.808723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.808723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.808723 (E_RNA) where: Base-Base interactions energy: -27.275 where: short stacking energy: -27.275 Base-Backbone interact. energy: -0.366 local terms energy: -50.167863 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: 0.266 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: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -84.507891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.507891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.507891 (E_RNA) where: Base-Base interactions energy: -24.967 where: short stacking energy: -24.597 Base-Backbone interact. energy: -0.276 local terms energy: -59.265462 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -3.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -85.488415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.488415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.488415 (E_RNA) where: Base-Base interactions energy: -36.395 where: short stacking energy: -29.570 Base-Backbone interact. energy: -0.047 local terms energy: -49.046216 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -9.845 flat angles P-C4'-P energy: -8.609 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: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -70.248918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.248918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.248918 (E_RNA) where: Base-Base interactions energy: -27.700 where: short stacking energy: -16.349 Base-Backbone interact. energy: -0.812 local terms energy: -41.737599 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -9.449 flat angles C4'-P-C4' energy: -6.688 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: 0.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -232.767800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.767800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.767800 (E_RNA) where: Base-Base interactions energy: -154.078 where: short stacking energy: -75.798 Base-Backbone interact. energy: -0.006 local terms energy: -78.683673 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -20.418 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: 390 Temperature: 0.950000 Total energy: -224.239582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.239582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.239582 (E_RNA) where: Base-Base interactions energy: -149.308 where: short stacking energy: -71.692 Base-Backbone interact. energy: -0.111 local terms energy: -74.820386 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -11.123 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -20.061 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: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -219.854828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.854828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.854828 (E_RNA) where: Base-Base interactions energy: -143.803 where: short stacking energy: -72.938 Base-Backbone interact. energy: -0.000 local terms energy: -76.051392 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -19.270 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: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -224.181528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.181528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.181528 (E_RNA) where: Base-Base interactions energy: -142.511 where: short stacking energy: -72.310 Base-Backbone interact. energy: -0.053 local terms energy: -81.617251 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -186.019801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.019801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.019801 (E_RNA) where: Base-Base interactions energy: -122.426 where: short stacking energy: -63.207 Base-Backbone interact. energy: -0.002 local terms energy: -63.591214 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -12.441 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -15.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -152.310154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.310154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.310154 (E_RNA) where: Base-Base interactions energy: -89.473 where: short stacking energy: -50.145 Base-Backbone interact. energy: -0.093 local terms energy: -62.744211 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -11.823 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -13.234 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: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -91.274585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.274585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.274585 (E_RNA) where: Base-Base interactions energy: -47.812 where: short stacking energy: -27.025 Base-Backbone interact. energy: -0.069 local terms energy: -43.393198 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -9.855 flat angles C4'-P-C4' energy: -10.638 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -2.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -78.776081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.776081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.776081 (E_RNA) where: Base-Base interactions energy: -45.800 where: short stacking energy: -27.401 Base-Backbone interact. energy: -0.727 local terms energy: -32.249576 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -11.641 flat angles C4'-P-C4' energy: -9.408 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: 2.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -77.006772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.006772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.006772 (E_RNA) where: Base-Base interactions energy: -26.774 where: short stacking energy: -18.048 Base-Backbone interact. energy: -0.660 local terms energy: -49.572344 where: bonds (distance) C4'-P energy: -10.490 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -10.415 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -70.873140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.873140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.873140 (E_RNA) where: Base-Base interactions energy: -34.155 where: short stacking energy: -32.881 Base-Backbone interact. energy: 0.761 local terms energy: -37.478648 where: bonds (distance) C4'-P energy: -8.954 bonds (distance) P-C4' energy: -11.828 flat angles C4'-P-C4' energy: -10.164 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -0.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -227.271679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.271679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.271679 (E_RNA) where: Base-Base interactions energy: -150.690 where: short stacking energy: -71.046 Base-Backbone interact. energy: -0.001 local terms energy: -76.580076 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -20.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -227.157313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.157313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.157313 (E_RNA) where: Base-Base interactions energy: -151.529 where: short stacking energy: -77.446 Base-Backbone interact. energy: -0.014 local terms energy: -75.613939 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -19.349 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: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -209.567588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.567588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.567588 (E_RNA) where: Base-Base interactions energy: -139.651 where: short stacking energy: -60.918 Base-Backbone interact. energy: -0.003 local terms energy: -69.914296 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -12.341 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -210.156741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.156741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.156741 (E_RNA) where: Base-Base interactions energy: -141.088 where: short stacking energy: -67.125 Base-Backbone interact. energy: -0.226 local terms energy: -68.843567 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -19.129 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: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -207.324243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.324243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.324243 (E_RNA) where: Base-Base interactions energy: -137.402 where: short stacking energy: -68.321 Base-Backbone interact. energy: -0.026 local terms energy: -69.896034 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -173.245262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.245262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.245262 (E_RNA) where: Base-Base interactions energy: -105.761 where: short stacking energy: -50.833 Base-Backbone interact. energy: -0.015 local terms energy: -67.469234 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -15.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -93.004062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.004062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.004062 (E_RNA) where: Base-Base interactions energy: -38.167 where: short stacking energy: -32.145 Base-Backbone interact. energy: 0.053 local terms energy: -54.889763 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -2.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -97.366723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.366723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.366723 (E_RNA) where: Base-Base interactions energy: -43.778 where: short stacking energy: -24.249 Base-Backbone interact. energy: -0.410 local terms energy: -53.178045 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -12.111 flat angles C4'-P-C4' energy: -10.480 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -7.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -78.290574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.290574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.290574 (E_RNA) where: Base-Base interactions energy: -35.564 where: short stacking energy: -28.012 Base-Backbone interact. energy: -0.644 local terms energy: -42.082747 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -6.357 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: 1.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -81.409975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.409975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.409975 (E_RNA) where: Base-Base interactions energy: -32.261 where: short stacking energy: -28.782 Base-Backbone interact. energy: 0.125 local terms energy: -49.274019 where: bonds (distance) C4'-P energy: -8.017 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -4.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -227.468958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.468958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.468958 (E_RNA) where: Base-Base interactions energy: -146.105 where: short stacking energy: -78.731 Base-Backbone interact. energy: -0.001 local terms energy: -81.363330 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -21.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -228.025947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.025947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.025947 (E_RNA) where: Base-Base interactions energy: -154.169 where: short stacking energy: -74.705 Base-Backbone interact. energy: -0.025 local terms energy: -73.831560 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -222.115132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.115132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.115132 (E_RNA) where: Base-Base interactions energy: -138.350 where: short stacking energy: -57.663 Base-Backbone interact. energy: -0.686 local terms energy: -83.079924 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -13.051 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: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -218.807684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.807684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.807684 (E_RNA) where: Base-Base interactions energy: -142.556 where: short stacking energy: -71.192 Base-Backbone interact. energy: -0.016 local terms energy: -76.235970 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -11.157 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -210.319263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.319263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.319263 (E_RNA) where: Base-Base interactions energy: -137.880 where: short stacking energy: -68.406 Base-Backbone interact. energy: -0.002 local terms energy: -72.436906 where: bonds (distance) C4'-P energy: -9.510 bonds (distance) P-C4' energy: -11.327 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -21.247 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: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -175.139214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.139214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.139214 (E_RNA) where: Base-Base interactions energy: -112.618 where: short stacking energy: -55.251 Base-Backbone interact. energy: -0.086 local terms energy: -62.435011 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -11.015 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -15.849 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: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -110.531399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.531399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.531399 (E_RNA) where: Base-Base interactions energy: -51.386 where: short stacking energy: -27.965 Base-Backbone interact. energy: -0.040 local terms energy: -59.105657 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -9.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -82.002747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.002747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.002747 (E_RNA) where: Base-Base interactions energy: -32.418 where: short stacking energy: -30.267 Base-Backbone interact. energy: -0.181 local terms energy: -49.403918 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -9.423 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -1.757 tors. eta vs tors. theta energy: -5.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -83.330290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.330290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.330290 (E_RNA) where: Base-Base interactions energy: -39.151 where: short stacking energy: -38.117 Base-Backbone interact. energy: -0.078 local terms energy: -44.101208 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -4.565 flat angles C4'-P-C4' energy: -4.525 flat angles P-C4'-P energy: -10.227 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: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -74.614573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.614573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.614573 (E_RNA) where: Base-Base interactions energy: -23.480 where: short stacking energy: -23.480 Base-Backbone interact. energy: -0.380 local terms energy: -50.754377 where: bonds (distance) C4'-P energy: -7.789 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -7.524 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: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -227.475727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.475727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.475727 (E_RNA) where: Base-Base interactions energy: -150.226 where: short stacking energy: -74.797 Base-Backbone interact. energy: 0.676 local terms energy: -77.925235 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -17.310 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: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -227.048264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.048264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.048264 (E_RNA) where: Base-Base interactions energy: -150.235 where: short stacking energy: -75.784 Base-Backbone interact. energy: -0.004 local terms energy: -76.809318 where: bonds (distance) C4'-P energy: -10.631 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -21.396 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: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -223.713089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.713089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.713089 (E_RNA) where: Base-Base interactions energy: -146.160 where: short stacking energy: -71.195 Base-Backbone interact. energy: -0.000 local terms energy: -77.553098 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -220.389765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.389765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.389765 (E_RNA) where: Base-Base interactions energy: -145.795 where: short stacking energy: -68.462 Base-Backbone interact. energy: -0.006 local terms energy: -74.588054 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -18.013 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: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -178.379860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.379860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.379860 (E_RNA) where: Base-Base interactions energy: -111.153 where: short stacking energy: -55.318 Base-Backbone interact. energy: -0.132 local terms energy: -67.094879 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -11.780 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -14.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -174.057437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.057437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.057437 (E_RNA) where: Base-Base interactions energy: -111.034 where: short stacking energy: -50.584 Base-Backbone interact. energy: 0.202 local terms energy: -63.225525 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -11.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -88.109577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.109577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.109577 (E_RNA) where: Base-Base interactions energy: -34.574 where: short stacking energy: -33.727 Base-Backbone interact. energy: -0.117 local terms energy: -53.418205 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -4.701 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: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -88.326648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.326648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.326648 (E_RNA) where: Base-Base interactions energy: -44.325 where: short stacking energy: -28.403 Base-Backbone interact. energy: -0.071 local terms energy: -43.930398 where: bonds (distance) C4'-P energy: -10.752 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -7.745 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -5.419 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: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -83.251084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.251084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.251084 (E_RNA) where: Base-Base interactions energy: -30.056 where: short stacking energy: -24.048 Base-Backbone interact. energy: -0.129 local terms energy: -53.066671 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -8.629 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -1.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -67.065147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.065147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.065147 (E_RNA) where: Base-Base interactions energy: -19.777 where: short stacking energy: -18.150 Base-Backbone interact. energy: -0.206 local terms energy: -47.082422 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: 1.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -224.949561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.949561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.949561 (E_RNA) where: Base-Base interactions energy: -150.334 where: short stacking energy: -66.099 Base-Backbone interact. energy: -0.248 local terms energy: -74.366729 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -224.351085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.351085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.351085 (E_RNA) where: Base-Base interactions energy: -141.988 where: short stacking energy: -78.069 Base-Backbone interact. energy: -0.017 local terms energy: -82.346196 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -19.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -210.714072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.714072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.714072 (E_RNA) where: Base-Base interactions energy: -134.835 where: short stacking energy: -65.298 Base-Backbone interact. energy: -0.116 local terms energy: -75.763165 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -219.590865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.590865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.590865 (E_RNA) where: Base-Base interactions energy: -141.951 where: short stacking energy: -70.019 Base-Backbone interact. energy: -0.003 local terms energy: -77.637428 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -13.725 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: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -186.709434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.709434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.709434 (E_RNA) where: Base-Base interactions energy: -117.531 where: short stacking energy: -58.317 Base-Backbone interact. energy: -0.663 local terms energy: -68.515449 where: bonds (distance) C4'-P energy: -10.013 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -17.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -166.413475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.413475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.413475 (E_RNA) where: Base-Base interactions energy: -103.778 where: short stacking energy: -56.521 Base-Backbone interact. energy: -0.047 local terms energy: -62.589169 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -11.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -80.568506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.568506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.568506 (E_RNA) where: Base-Base interactions energy: -21.696 where: short stacking energy: -20.460 Base-Backbone interact. energy: -0.351 local terms energy: -58.520900 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -2.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -86.423182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.423182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.423182 (E_RNA) where: Base-Base interactions energy: -36.045 where: short stacking energy: -25.698 Base-Backbone interact. energy: -0.297 local terms energy: -50.081877 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -10.701 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -0.638 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: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -92.776987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.776987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.776987 (E_RNA) where: Base-Base interactions energy: -36.860 where: short stacking energy: -22.957 Base-Backbone interact. energy: -0.082 local terms energy: -55.835752 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -5.523 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: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -100.744563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.744563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.744563 (E_RNA) where: Base-Base interactions energy: -41.847 where: short stacking energy: -26.554 Base-Backbone interact. energy: -0.952 local terms energy: -57.945862 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -231.516759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.516759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.516759 (E_RNA) where: Base-Base interactions energy: -148.859 where: short stacking energy: -75.289 Base-Backbone interact. energy: -0.002 local terms energy: -82.655924 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -218.928777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.928777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.928777 (E_RNA) where: Base-Base interactions energy: -143.557 where: short stacking energy: -67.975 Base-Backbone interact. energy: 0.364 local terms energy: -75.736377 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -12.258 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -20.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -221.811102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.811102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.811102 (E_RNA) where: Base-Base interactions energy: -143.480 where: short stacking energy: -65.597 Base-Backbone interact. energy: -0.207 local terms energy: -78.123616 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -20.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -205.625574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.625574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.625574 (E_RNA) where: Base-Base interactions energy: -132.383 where: short stacking energy: -64.585 Base-Backbone interact. energy: -0.222 local terms energy: -73.020976 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -18.951 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: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -160.350345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.350345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.350345 (E_RNA) where: Base-Base interactions energy: -90.743 where: short stacking energy: -42.064 Base-Backbone interact. energy: -1.203 local terms energy: -68.404394 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -11.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -184.184775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.184775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.184775 (E_RNA) where: Base-Base interactions energy: -123.181 where: short stacking energy: -58.436 Base-Backbone interact. energy: -0.075 local terms energy: -60.928886 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -9.893 flat angles C4'-P-C4' energy: -10.484 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -18.354 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: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -86.560589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.560589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.560589 (E_RNA) where: Base-Base interactions energy: -32.559 where: short stacking energy: -29.159 Base-Backbone interact. energy: -0.041 local terms energy: -53.960518 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -12.280 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -2.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -95.886770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.886770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.886770 (E_RNA) where: Base-Base interactions energy: -43.925 where: short stacking energy: -37.698 Base-Backbone interact. energy: 0.501 local terms energy: -52.462762 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -8.830 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -7.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -84.602916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.602916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.602916 (E_RNA) where: Base-Base interactions energy: -28.206 where: short stacking energy: -28.206 Base-Backbone interact. energy: -0.009 local terms energy: -56.387152 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -11.576 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -7.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -77.546460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.546460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.546460 (E_RNA) where: Base-Base interactions energy: -21.362 where: short stacking energy: -21.362 Base-Backbone interact. energy: -0.163 local terms energy: -56.021355 where: bonds (distance) C4'-P energy: -9.003 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -7.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -224.343973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.343973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.343973 (E_RNA) where: Base-Base interactions energy: -148.105 where: short stacking energy: -68.150 Base-Backbone interact. energy: -0.001 local terms energy: -76.238772 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -13.947 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -21.072 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: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -222.320095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.320095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.320095 (E_RNA) where: Base-Base interactions energy: -140.856 where: short stacking energy: -69.201 Base-Backbone interact. energy: -0.000 local terms energy: -81.463532 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -22.401 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: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -219.834531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.834531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.834531 (E_RNA) where: Base-Base interactions energy: -141.519 where: short stacking energy: -68.708 Base-Backbone interact. energy: -0.116 local terms energy: -78.198769 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -19.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -208.195825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.195825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.195825 (E_RNA) where: Base-Base interactions energy: -135.956 where: short stacking energy: -70.455 Base-Backbone interact. energy: -0.001 local terms energy: -72.238699 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -10.743 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -20.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -181.386202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.386202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.386202 (E_RNA) where: Base-Base interactions energy: -105.965 where: short stacking energy: -47.761 Base-Backbone interact. energy: -0.674 local terms energy: -74.747489 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -12.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -155.863023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.863023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.863023 (E_RNA) where: Base-Base interactions energy: -102.731 where: short stacking energy: -41.204 Base-Backbone interact. energy: 3.115 local terms energy: -56.246631 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -11.931 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -9.993 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: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -98.741280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.741280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.741280 (E_RNA) where: Base-Base interactions energy: -45.718 where: short stacking energy: -18.235 Base-Backbone interact. energy: -0.302 local terms energy: -52.721693 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -5.244 tors. eta vs tors. theta energy: 0.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -84.886404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.886404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.886404 (E_RNA) where: Base-Base interactions energy: -34.771 where: short stacking energy: -29.543 Base-Backbone interact. energy: 0.178 local terms energy: -50.293350 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -8.968 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -0.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -81.850109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.850109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.850109 (E_RNA) where: Base-Base interactions energy: -31.167 where: short stacking energy: -24.744 Base-Backbone interact. energy: -0.136 local terms energy: -50.546463 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -10.627 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -2.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -72.920463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.920463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.920463 (E_RNA) where: Base-Base interactions energy: -20.436 where: short stacking energy: -18.492 Base-Backbone interact. energy: -0.014 local terms energy: -52.470225 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -4.784 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: 397 Temperature: 0.900000 Total energy: -226.447054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.447054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.447054 (E_RNA) where: Base-Base interactions energy: -146.647 where: short stacking energy: -71.771 Base-Backbone interact. energy: -0.003 local terms energy: -79.797370 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -218.456987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.456987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.456987 (E_RNA) where: Base-Base interactions energy: -136.302 where: short stacking energy: -71.487 Base-Backbone interact. energy: -2.444 local terms energy: -79.710784 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -9.797 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: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -218.623282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.623282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.623282 (E_RNA) where: Base-Base interactions energy: -140.019 where: short stacking energy: -65.762 Base-Backbone interact. energy: 0.272 local terms energy: -78.876433 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -21.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -219.677822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.677822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.677822 (E_RNA) where: Base-Base interactions energy: -142.306 where: short stacking energy: -64.730 Base-Backbone interact. energy: -0.002 local terms energy: -77.369737 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -197.024015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.024015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.024015 (E_RNA) where: Base-Base interactions energy: -132.516 where: short stacking energy: -61.117 Base-Backbone interact. energy: -0.058 local terms energy: -64.449526 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -2.718 tors. eta vs tors. theta energy: -17.396 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: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -143.610862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.610862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.610862 (E_RNA) where: Base-Base interactions energy: -102.285 where: short stacking energy: -40.513 Base-Backbone interact. energy: 0.483 local terms energy: -41.809223 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -6.019 flat angles C4'-P-C4' energy: -10.782 flat angles P-C4'-P energy: -3.987 tors. eta vs tors. theta energy: -9.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -83.220235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.220235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.220235 (E_RNA) where: Base-Base interactions energy: -36.038 where: short stacking energy: -36.038 Base-Backbone interact. energy: -0.005 local terms energy: -47.176568 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -7.367 flat angles C4'-P-C4' energy: -9.200 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -9.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -80.105027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.105027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.105027 (E_RNA) where: Base-Base interactions energy: -29.823 where: short stacking energy: -27.981 Base-Backbone interact. energy: 0.643 local terms energy: -50.924990 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -12.057 flat angles C4'-P-C4' energy: -6.543 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -5.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -78.764926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.764926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.764926 (E_RNA) where: Base-Base interactions energy: -28.688 where: short stacking energy: -18.191 Base-Backbone interact. energy: -0.039 local terms energy: -50.037618 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -10.733 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -72.120217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.120217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.120217 (E_RNA) where: Base-Base interactions energy: -31.133 where: short stacking energy: -30.573 Base-Backbone interact. energy: -0.239 local terms energy: -40.748607 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -11.800 flat angles C4'-P-C4' energy: -6.551 flat angles P-C4'-P energy: -4.351 tors. eta vs tors. theta energy: -5.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -221.498135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.498135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.498135 (E_RNA) where: Base-Base interactions energy: -150.521 where: short stacking energy: -73.866 Base-Backbone interact. energy: 0.456 local terms energy: -71.433532 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -224.712085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.712085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.712085 (E_RNA) where: Base-Base interactions energy: -141.700 where: short stacking energy: -70.178 Base-Backbone interact. energy: 1.976 local terms energy: -84.987371 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -219.921196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.921196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.921196 (E_RNA) where: Base-Base interactions energy: -141.444 where: short stacking energy: -69.795 Base-Backbone interact. energy: -0.934 local terms energy: -77.543491 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -214.624535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.624535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.624535 (E_RNA) where: Base-Base interactions energy: -139.344 where: short stacking energy: -67.329 Base-Backbone interact. energy: -0.075 local terms energy: -75.205746 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -10.947 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: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -201.515786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.515786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.515786 (E_RNA) where: Base-Base interactions energy: -128.757 where: short stacking energy: -58.784 Base-Backbone interact. energy: -0.603 local terms energy: -72.155864 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -12.766 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -14.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -159.011678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.011678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.011678 (E_RNA) where: Base-Base interactions energy: -102.202 where: short stacking energy: -51.132 Base-Backbone interact. energy: -0.569 local terms energy: -56.241162 where: bonds (distance) C4'-P energy: -11.094 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -13.074 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -8.707 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: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -89.540626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.540626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.540626 (E_RNA) where: Base-Base interactions energy: -27.568 where: short stacking energy: -27.386 Base-Backbone interact. energy: -0.088 local terms energy: -61.884592 where: bonds (distance) C4'-P energy: -11.984 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -8.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -93.468031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.468031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.468031 (E_RNA) where: Base-Base interactions energy: -45.710 where: short stacking energy: -18.575 Base-Backbone interact. energy: -0.629 local terms energy: -47.128759 where: bonds (distance) C4'-P energy: -9.517 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -5.581 tors. eta vs tors. theta energy: -0.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -78.665342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.665342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.665342 (E_RNA) where: Base-Base interactions energy: -30.771 where: short stacking energy: -19.500 Base-Backbone interact. energy: 2.945 local terms energy: -50.839847 where: bonds (distance) C4'-P energy: -11.275 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -9.953 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -5.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -74.230207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.230207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.230207 (E_RNA) where: Base-Base interactions energy: -21.297 where: short stacking energy: -20.241 Base-Backbone interact. energy: -0.165 local terms energy: -52.768744 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -3.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -228.161877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.161877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.161877 (E_RNA) where: Base-Base interactions energy: -150.922 where: short stacking energy: -71.504 Base-Backbone interact. energy: -0.016 local terms energy: -77.223463 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -16.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -230.067449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.067449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.067449 (E_RNA) where: Base-Base interactions energy: -149.759 where: short stacking energy: -72.931 Base-Backbone interact. energy: -0.013 local terms energy: -80.295846 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -216.975134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.975134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.975134 (E_RNA) where: Base-Base interactions energy: -138.728 where: short stacking energy: -62.232 Base-Backbone interact. energy: -0.006 local terms energy: -78.240576 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -211.866599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.866599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.866599 (E_RNA) where: Base-Base interactions energy: -144.315 where: short stacking energy: -67.380 Base-Backbone interact. energy: -0.002 local terms energy: -67.550019 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -16.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -215.662876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.662876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.662876 (E_RNA) where: Base-Base interactions energy: -142.032 where: short stacking energy: -62.649 Base-Backbone interact. energy: -0.605 local terms energy: -73.025737 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -96.683450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.683450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.683450 (E_RNA) where: Base-Base interactions energy: -39.896 where: short stacking energy: -29.828 Base-Backbone interact. energy: -0.247 local terms energy: -56.541209 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -4.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -117.368660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.368660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.368660 (E_RNA) where: Base-Base interactions energy: -61.458 where: short stacking energy: -35.248 Base-Backbone interact. energy: -0.492 local terms energy: -55.419238 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -12.181 flat angles C4'-P-C4' energy: -11.285 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -7.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -73.722825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.722825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.722825 (E_RNA) where: Base-Base interactions energy: -34.214 where: short stacking energy: -10.963 Base-Backbone interact. energy: -0.371 local terms energy: -39.138015 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -5.463 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: 4.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -86.906099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.906099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.906099 (E_RNA) where: Base-Base interactions energy: -38.578 where: short stacking energy: -36.154 Base-Backbone interact. energy: 1.316 local terms energy: -49.643770 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -10.119 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -2.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -79.839369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.839369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.839369 (E_RNA) where: Base-Base interactions energy: -31.649 where: short stacking energy: -31.649 Base-Backbone interact. energy: 0.331 local terms energy: -48.520883 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -11.101 flat angles C4'-P-C4' energy: -9.440 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -228.992347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.992347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.992347 (E_RNA) where: Base-Base interactions energy: -145.632 where: short stacking energy: -71.829 Base-Backbone interact. energy: -0.878 local terms energy: -82.482536 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -23.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -223.123950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.123950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.123950 (E_RNA) where: Base-Base interactions energy: -146.537 where: short stacking energy: -71.771 Base-Backbone interact. energy: -0.000 local terms energy: -76.587067 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -20.501 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: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -217.047826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.047826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.047826 (E_RNA) where: Base-Base interactions energy: -140.376 where: short stacking energy: -69.102 Base-Backbone interact. energy: -0.032 local terms energy: -76.639454 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -222.531344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.531344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.531344 (E_RNA) where: Base-Base interactions energy: -143.594 where: short stacking energy: -71.000 Base-Backbone interact. energy: -0.001 local terms energy: -78.936205 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -9.248 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: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -207.888505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.888505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.888505 (E_RNA) where: Base-Base interactions energy: -140.029 where: short stacking energy: -60.608 Base-Backbone interact. energy: -0.031 local terms energy: -67.827694 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -16.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -90.747178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.747178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.747178 (E_RNA) where: Base-Base interactions energy: -37.706 where: short stacking energy: -26.174 Base-Backbone interact. energy: -0.199 local terms energy: -52.841746 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -2.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -91.836941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.836941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.836941 (E_RNA) where: Base-Base interactions energy: -37.684 where: short stacking energy: -36.735 Base-Backbone interact. energy: -0.018 local terms energy: -54.135017 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -4.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -92.590828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.590828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.590828 (E_RNA) where: Base-Base interactions energy: -36.062 where: short stacking energy: -31.043 Base-Backbone interact. energy: -0.396 local terms energy: -56.133301 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -11.790 flat angles P-C4'-P energy: -6.071 tors. eta vs tors. theta energy: -5.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -79.301600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.301600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.301600 (E_RNA) where: Base-Base interactions energy: -31.959 where: short stacking energy: -25.095 Base-Backbone interact. energy: -0.105 local terms energy: -47.237680 where: bonds (distance) C4'-P energy: -7.581 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: 0.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -75.293801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.293801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.293801 (E_RNA) where: Base-Base interactions energy: -23.907 where: short stacking energy: -19.076 Base-Backbone interact. energy: -1.318 local terms energy: -50.068662 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -10.518 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: 1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -227.299339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.299339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.299339 (E_RNA) where: Base-Base interactions energy: -143.262 where: short stacking energy: -65.781 Base-Backbone interact. energy: -1.191 local terms energy: -82.845714 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -19.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -210.882411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.882411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.882411 (E_RNA) where: Base-Base interactions energy: -136.974 where: short stacking energy: -59.772 Base-Backbone interact. energy: -0.449 local terms energy: -73.459420 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -218.318284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.318284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.318284 (E_RNA) where: Base-Base interactions energy: -140.262 where: short stacking energy: -70.047 Base-Backbone interact. energy: -0.012 local terms energy: -78.044029 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -20.956 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: 401 Temperature: 1.050000 Total energy: -216.690585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.690585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.690585 (E_RNA) where: Base-Base interactions energy: -142.461 where: short stacking energy: -70.213 Base-Backbone interact. energy: -0.001 local terms energy: -74.229033 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -188.959039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.959039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.959039 (E_RNA) where: Base-Base interactions energy: -122.813 where: short stacking energy: -56.681 Base-Backbone interact. energy: -0.032 local terms energy: -66.113516 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -16.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -85.938541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.938541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.938541 (E_RNA) where: Base-Base interactions energy: -30.159 where: short stacking energy: -30.159 Base-Backbone interact. energy: -0.027 local terms energy: -55.752565 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -11.803 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -5.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -99.405906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.405906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.405906 (E_RNA) where: Base-Base interactions energy: -47.957 where: short stacking energy: -23.836 Base-Backbone interact. energy: -0.228 local terms energy: -51.220452 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -11.930 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -1.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -92.356843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.356843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.356843 (E_RNA) where: Base-Base interactions energy: -40.609 where: short stacking energy: -24.436 Base-Backbone interact. energy: -0.284 local terms energy: -51.464355 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -2.586 tors. eta vs tors. theta energy: -2.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -89.560866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.560866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.560866 (E_RNA) where: Base-Base interactions energy: -42.154 where: short stacking energy: -32.479 Base-Backbone interact. energy: 1.768 local terms energy: -49.175001 where: bonds (distance) C4'-P energy: -9.835 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -3.514 tors. eta vs tors. theta energy: -5.401 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: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -75.375710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.375710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.375710 (E_RNA) where: Base-Base interactions energy: -28.476 where: short stacking energy: -25.867 Base-Backbone interact. energy: -0.071 local terms energy: -46.828843 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -9.366 flat angles P-C4'-P energy: -6.924 tors. eta vs tors. theta energy: -4.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -226.708783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.708783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.708783 (E_RNA) where: Base-Base interactions energy: -145.845 where: short stacking energy: -68.712 Base-Backbone interact. energy: -0.045 local terms energy: -80.818515 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -20.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -218.963325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.963325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.963325 (E_RNA) where: Base-Base interactions energy: -143.489 where: short stacking energy: -70.191 Base-Backbone interact. energy: -0.008 local terms energy: -75.466702 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -223.626443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.626443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.626443 (E_RNA) where: Base-Base interactions energy: -145.511 where: short stacking energy: -64.893 Base-Backbone interact. energy: -0.001 local terms energy: -78.114350 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -226.252078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.252078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.252078 (E_RNA) where: Base-Base interactions energy: -146.804 where: short stacking energy: -67.550 Base-Backbone interact. energy: -0.001 local terms energy: -79.446718 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -20.265 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: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -101.635342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.635342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.635342 (E_RNA) where: Base-Base interactions energy: -39.772 where: short stacking energy: -34.417 Base-Backbone interact. energy: -0.195 local terms energy: -61.668876 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -8.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -188.666235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.666235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.666235 (E_RNA) where: Base-Base interactions energy: -126.668 where: short stacking energy: -59.270 Base-Backbone interact. energy: -0.455 local terms energy: -61.543504 where: bonds (distance) C4'-P energy: -7.143 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -13.266 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: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -84.491504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.491504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.491504 (E_RNA) where: Base-Base interactions energy: -32.647 where: short stacking energy: -26.777 Base-Backbone interact. energy: -0.205 local terms energy: -51.638652 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -2.942 tors. eta vs tors. theta energy: -5.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -86.506249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.506249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.506249 (E_RNA) where: Base-Base interactions energy: -33.306 where: short stacking energy: -25.928 Base-Backbone interact. energy: -0.117 local terms energy: -53.083880 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -4.624 tors. eta vs tors. theta energy: -6.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -78.448368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.448368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.448368 (E_RNA) where: Base-Base interactions energy: -25.032 where: short stacking energy: -24.272 Base-Backbone interact. energy: -0.077 local terms energy: -53.339476 where: bonds (distance) C4'-P energy: -8.283 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -80.877659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.877659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.877659 (E_RNA) where: Base-Base interactions energy: -38.643 where: short stacking energy: -22.765 Base-Backbone interact. energy: -0.904 local terms energy: -41.330111 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -9.658 flat angles C4'-P-C4' energy: -11.171 flat angles P-C4'-P energy: -6.066 tors. eta vs tors. theta energy: -0.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -229.088089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.088089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.088089 (E_RNA) where: Base-Base interactions energy: -154.847 where: short stacking energy: -64.174 Base-Backbone interact. energy: -0.004 local terms energy: -74.236947 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -222.212409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.212409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.212409 (E_RNA) where: Base-Base interactions energy: -141.185 where: short stacking energy: -70.750 Base-Backbone interact. energy: 0.678 local terms energy: -81.706170 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -20.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -217.742374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.742374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.742374 (E_RNA) where: Base-Base interactions energy: -144.873 where: short stacking energy: -70.257 Base-Backbone interact. energy: 2.256 local terms energy: -75.125731 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -226.245321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.245321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.245321 (E_RNA) where: Base-Base interactions energy: -153.643 where: short stacking energy: -76.309 Base-Backbone interact. energy: -0.080 local terms energy: -72.522098 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -6.687 tors. eta vs tors. theta energy: -19.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -103.860154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.860154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.860154 (E_RNA) where: Base-Base interactions energy: -48.268 where: short stacking energy: -34.275 Base-Backbone interact. energy: -0.252 local terms energy: -55.339989 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -4.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -192.515598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.515598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.515598 (E_RNA) where: Base-Base interactions energy: -127.922 where: short stacking energy: -61.205 Base-Backbone interact. energy: -0.892 local terms energy: -63.701242 where: bonds (distance) C4'-P energy: -11.973 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -3.889 tors. eta vs tors. theta energy: -19.201 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: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -94.214556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.214556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.214556 (E_RNA) where: Base-Base interactions energy: -46.064 where: short stacking energy: -38.968 Base-Backbone interact. energy: -0.042 local terms energy: -48.109019 where: bonds (distance) C4'-P energy: -6.252 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -5.078 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: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -78.967110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.967110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.967110 (E_RNA) where: Base-Base interactions energy: -25.785 where: short stacking energy: -25.278 Base-Backbone interact. energy: -0.072 local terms energy: -53.110553 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -2.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -78.882677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.882677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.882677 (E_RNA) where: Base-Base interactions energy: -34.249 where: short stacking energy: -34.137 Base-Backbone interact. energy: 1.179 local terms energy: -45.812661 where: bonds (distance) C4'-P energy: -9.508 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -77.164741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.164741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.164741 (E_RNA) where: Base-Base interactions energy: -31.842 where: short stacking energy: -23.497 Base-Backbone interact. energy: -0.078 local terms energy: -45.244986 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -12.477 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -2.488 tors. eta vs tors. theta energy: -3.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -231.421605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.421605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.421605 (E_RNA) where: Base-Base interactions energy: -153.156 where: short stacking energy: -76.871 Base-Backbone interact. energy: -0.000 local terms energy: -78.265469 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -7.715 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: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -220.223751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.223751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.223751 (E_RNA) where: Base-Base interactions energy: -143.953 where: short stacking energy: -71.380 Base-Backbone interact. energy: -0.005 local terms energy: -76.266119 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -23.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -213.012806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.012806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.012806 (E_RNA) where: Base-Base interactions energy: -135.749 where: short stacking energy: -63.446 Base-Backbone interact. energy: -0.040 local terms energy: -77.223965 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -17.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -207.092336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.092336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.092336 (E_RNA) where: Base-Base interactions energy: -135.005 where: short stacking energy: -62.884 Base-Backbone interact. energy: -0.041 local terms energy: -72.046613 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -12.485 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -19.201 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: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -185.554924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.554924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.554924 (E_RNA) where: Base-Base interactions energy: -123.901 where: short stacking energy: -51.973 Base-Backbone interact. energy: -0.113 local terms energy: -61.540531 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -11.462 flat angles C4'-P-C4' energy: -10.778 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -14.786 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: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -93.123529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.123529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.123529 (E_RNA) where: Base-Base interactions energy: -41.766 where: short stacking energy: -41.766 Base-Backbone interact. energy: -0.103 local terms energy: -51.254724 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -5.914 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -6.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -91.468471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.468471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.468471 (E_RNA) where: Base-Base interactions energy: -41.406 where: short stacking energy: -29.595 Base-Backbone interact. energy: -0.027 local terms energy: -50.035185 where: bonds (distance) C4'-P energy: -9.060 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -5.435 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: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -89.622610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.622610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.622610 (E_RNA) where: Base-Base interactions energy: -42.238 where: short stacking energy: -28.760 Base-Backbone interact. energy: -0.100 local terms energy: -47.283808 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -3.954 tors. eta vs tors. theta energy: -1.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -77.006588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.006588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.006588 (E_RNA) where: Base-Base interactions energy: -24.511 where: short stacking energy: -23.518 Base-Backbone interact. energy: -0.086 local terms energy: -52.408947 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -9.403 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -71.195579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.195579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.195579 (E_RNA) where: Base-Base interactions energy: -32.660 where: short stacking energy: -28.379 Base-Backbone interact. energy: 0.546 local terms energy: -39.080913 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -8.289 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: 1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -229.507350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.507350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.507350 (E_RNA) where: Base-Base interactions energy: -147.691 where: short stacking energy: -69.838 Base-Backbone interact. energy: -0.007 local terms energy: -81.809491 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -10.065 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: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -216.897058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.897058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.897058 (E_RNA) where: Base-Base interactions energy: -143.234 where: short stacking energy: -62.750 Base-Backbone interact. energy: -0.040 local terms energy: -73.622589 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -15.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -222.305155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.305155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.305155 (E_RNA) where: Base-Base interactions energy: -141.206 where: short stacking energy: -68.102 Base-Backbone interact. energy: -0.000 local terms energy: -81.098702 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -210.701254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.701254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.701254 (E_RNA) where: Base-Base interactions energy: -139.209 where: short stacking energy: -68.921 Base-Backbone interact. energy: -0.002 local terms energy: -71.490535 where: bonds (distance) C4'-P energy: -8.942 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -20.006 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: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -205.848709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.848709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.848709 (E_RNA) where: Base-Base interactions energy: -135.339 where: short stacking energy: -70.873 Base-Backbone interact. energy: 0.484 local terms energy: -70.994108 where: bonds (distance) C4'-P energy: -9.284 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -106.609742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.609742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.609742 (E_RNA) where: Base-Base interactions energy: -57.923 where: short stacking energy: -34.933 Base-Backbone interact. energy: -0.133 local terms energy: -48.554207 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -0.626 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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -88.466798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.466798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.466798 (E_RNA) where: Base-Base interactions energy: -39.468 where: short stacking energy: -39.416 Base-Backbone interact. energy: -0.165 local terms energy: -48.834371 where: bonds (distance) C4'-P energy: -8.258 bonds (distance) P-C4' energy: -12.142 flat angles C4'-P-C4' energy: -10.501 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -9.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -94.269816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.269816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.269816 (E_RNA) where: Base-Base interactions energy: -39.219 where: short stacking energy: -39.219 Base-Backbone interact. energy: -0.015 local terms energy: -55.035603 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -8.949 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: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -89.957238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.957238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.957238 (E_RNA) where: Base-Base interactions energy: -36.201 where: short stacking energy: -36.201 Base-Backbone interact. energy: -0.001 local terms energy: -53.755674 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -5.072 tors. eta vs tors. theta energy: -8.006 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: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -77.267490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.267490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.267490 (E_RNA) where: Base-Base interactions energy: -27.797 where: short stacking energy: -25.151 Base-Backbone interact. energy: -0.055 local terms energy: -49.415345 where: bonds (distance) C4'-P energy: -10.233 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -5.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -241.526447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.526447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.526447 (E_RNA) where: Base-Base interactions energy: -155.830 where: short stacking energy: -74.113 Base-Backbone interact. energy: -0.000 local terms energy: -85.695768 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -21.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -217.608220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.608220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.608220 (E_RNA) where: Base-Base interactions energy: -148.958 where: short stacking energy: -61.634 Base-Backbone interact. energy: -0.403 local terms energy: -68.248028 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -10.552 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -218.459284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.459284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.459284 (E_RNA) where: Base-Base interactions energy: -139.068 where: short stacking energy: -65.757 Base-Backbone interact. energy: -0.008 local terms energy: -79.384071 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -18.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -205.590382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.590382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.590382 (E_RNA) where: Base-Base interactions energy: -130.910 where: short stacking energy: -62.999 Base-Backbone interact. energy: -0.004 local terms energy: -74.676768 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -19.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -205.684232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.684232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.684232 (E_RNA) where: Base-Base interactions energy: -147.313 where: short stacking energy: -70.018 Base-Backbone interact. energy: -0.019 local terms energy: -58.352601 where: bonds (distance) C4'-P energy: -8.477 bonds (distance) P-C4' energy: -5.553 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -19.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -96.911697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.911697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.911697 (E_RNA) where: Base-Base interactions energy: -43.993 where: short stacking energy: -31.751 Base-Backbone interact. energy: -0.240 local terms energy: -52.678097 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -8.628 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -4.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -91.890637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.890637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.890637 (E_RNA) where: Base-Base interactions energy: -49.708 where: short stacking energy: -30.882 Base-Backbone interact. energy: -0.212 local terms energy: -41.970370 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -9.838 flat angles C4'-P-C4' energy: -11.782 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: 0.358 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: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -82.685993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.685993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.685993 (E_RNA) where: Base-Base interactions energy: -37.214 where: short stacking energy: -33.887 Base-Backbone interact. energy: -0.136 local terms energy: -45.336055 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -6.761 flat angles P-C4'-P energy: -3.121 tors. eta vs tors. theta energy: -5.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -91.663454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.663454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.663454 (E_RNA) where: Base-Base interactions energy: -40.710 where: short stacking energy: -27.014 Base-Backbone interact. energy: -0.190 local terms energy: -50.763509 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -12.889 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -0.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -70.465170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.465170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.465170 (E_RNA) where: Base-Base interactions energy: -27.969 where: short stacking energy: -27.829 Base-Backbone interact. energy: -0.214 local terms energy: -42.281798 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -7.058 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: 1.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -227.850700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.850700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.850700 (E_RNA) where: Base-Base interactions energy: -144.452 where: short stacking energy: -68.874 Base-Backbone interact. energy: -0.001 local terms energy: -83.397609 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -215.600767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.600767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.600767 (E_RNA) where: Base-Base interactions energy: -146.841 where: short stacking energy: -62.527 Base-Backbone interact. energy: -0.028 local terms energy: -68.731681 where: bonds (distance) C4'-P energy: -11.263 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -216.103589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.103589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.103589 (E_RNA) where: Base-Base interactions energy: -140.657 where: short stacking energy: -64.003 Base-Backbone interact. energy: -0.002 local terms energy: -75.445224 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -11.867 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -20.133 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: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -207.662932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.662932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.662932 (E_RNA) where: Base-Base interactions energy: -126.906 where: short stacking energy: -56.553 Base-Backbone interact. energy: -0.526 local terms energy: -80.230281 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -18.184 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: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -207.393571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.393571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.393571 (E_RNA) where: Base-Base interactions energy: -137.199 where: short stacking energy: -61.935 Base-Backbone interact. energy: -0.073 local terms energy: -70.121463 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -128.961771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.961771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.961771 (E_RNA) where: Base-Base interactions energy: -65.918 where: short stacking energy: -39.143 Base-Backbone interact. energy: -0.016 local terms energy: -63.027282 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -11.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -95.719763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.719763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.719763 (E_RNA) where: Base-Base interactions energy: -41.747 where: short stacking energy: -29.272 Base-Backbone interact. energy: -0.085 local terms energy: -53.887415 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -10.755 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -78.298958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.298958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.298958 (E_RNA) where: Base-Base interactions energy: -38.802 where: short stacking energy: -38.760 Base-Backbone interact. energy: -0.142 local terms energy: -39.355378 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -3.979 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -3.324 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: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -73.484882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.484882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.484882 (E_RNA) where: Base-Base interactions energy: -34.337 where: short stacking energy: -34.337 Base-Backbone interact. energy: -0.085 local terms energy: -39.063255 where: bonds (distance) C4'-P energy: -6.930 bonds (distance) P-C4' energy: -12.216 flat angles C4'-P-C4' energy: -10.986 flat angles P-C4'-P energy: -6.335 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: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -94.254483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.254483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.254483 (E_RNA) where: Base-Base interactions energy: -52.925 where: short stacking energy: -28.841 Base-Backbone interact. energy: -0.125 local terms energy: -41.204358 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -3.893 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: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -225.771669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.771669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.771669 (E_RNA) where: Base-Base interactions energy: -145.175 where: short stacking energy: -73.527 Base-Backbone interact. energy: -0.977 local terms energy: -79.620136 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -22.481 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: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -228.448217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.448217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.448217 (E_RNA) where: Base-Base interactions energy: -150.950 where: short stacking energy: -75.285 Base-Backbone interact. energy: -0.003 local terms energy: -77.495573 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -219.972400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.972400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.972400 (E_RNA) where: Base-Base interactions energy: -146.440 where: short stacking energy: -67.683 Base-Backbone interact. energy: -1.184 local terms energy: -72.348322 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -9.356 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -20.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -211.800240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.800240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.800240 (E_RNA) where: Base-Base interactions energy: -133.467 where: short stacking energy: -64.523 Base-Backbone interact. energy: -0.002 local terms energy: -78.331436 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -204.801698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.801698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.801698 (E_RNA) where: Base-Base interactions energy: -130.911 where: short stacking energy: -59.986 Base-Backbone interact. energy: -0.003 local terms energy: -73.887292 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -124.695655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.695655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.695655 (E_RNA) where: Base-Base interactions energy: -76.237 where: short stacking energy: -36.127 Base-Backbone interact. energy: -0.663 local terms energy: -47.795798 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -9.823 flat angles P-C4'-P energy: -2.826 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: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -94.035482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.035482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.035482 (E_RNA) where: Base-Base interactions energy: -35.157 where: short stacking energy: -35.157 Base-Backbone interact. energy: -0.030 local terms energy: -58.848978 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -11.576 flat angles C4'-P-C4' energy: -11.436 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -9.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -95.010179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.010179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.010179 (E_RNA) where: Base-Base interactions energy: -42.567 where: short stacking energy: -34.321 Base-Backbone interact. energy: -0.327 local terms energy: -52.116545 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -76.447611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.447611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.447611 (E_RNA) where: Base-Base interactions energy: -27.997 where: short stacking energy: -24.904 Base-Backbone interact. energy: -0.058 local terms energy: -48.393099 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -10.353 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -76.049520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.049520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.049520 (E_RNA) where: Base-Base interactions energy: -29.390 where: short stacking energy: -22.110 Base-Backbone interact. energy: -1.045 local terms energy: -45.614685 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -4.913 tors. eta vs tors. theta energy: 0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -227.968540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.968540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.968540 (E_RNA) where: Base-Base interactions energy: -145.601 where: short stacking energy: -68.660 Base-Backbone interact. energy: 0.265 local terms energy: -82.632405 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -221.595740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.595740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.595740 (E_RNA) where: Base-Base interactions energy: -145.913 where: short stacking energy: -70.838 Base-Backbone interact. energy: 0.642 local terms energy: -76.324947 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -12.611 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -20.631 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: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -224.264196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.264196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.264196 (E_RNA) where: Base-Base interactions energy: -148.166 where: short stacking energy: -72.977 Base-Backbone interact. energy: -0.577 local terms energy: -75.520452 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -18.634 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: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -206.501771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.501771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.501771 (E_RNA) where: Base-Base interactions energy: -135.076 where: short stacking energy: -60.545 Base-Backbone interact. energy: -0.002 local terms energy: -71.422816 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: -17.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -214.796486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.796486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.796486 (E_RNA) where: Base-Base interactions energy: -139.963 where: short stacking energy: -72.036 Base-Backbone interact. energy: -0.201 local terms energy: -74.631886 where: bonds (distance) C4'-P energy: -10.197 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -24.125 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: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -124.121896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.121896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.121896 (E_RNA) where: Base-Base interactions energy: -72.528 where: short stacking energy: -32.824 Base-Backbone interact. energy: -0.146 local terms energy: -51.447821 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -11.137 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -8.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -88.217916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.217916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.217916 (E_RNA) where: Base-Base interactions energy: -30.889 where: short stacking energy: -30.723 Base-Backbone interact. energy: 1.160 local terms energy: -58.489719 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -7.181 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: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -78.545964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.545964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.545964 (E_RNA) where: Base-Base interactions energy: -24.065 where: short stacking energy: -24.065 Base-Backbone interact. energy: -0.188 local terms energy: -54.293121 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -3.771 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: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -79.114065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.114065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.114065 (E_RNA) where: Base-Base interactions energy: -22.095 where: short stacking energy: -19.700 Base-Backbone interact. energy: -0.252 local terms energy: -56.767073 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -11.600 flat angles P-C4'-P energy: -13.779 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: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -82.899730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.899730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.899730 (E_RNA) where: Base-Base interactions energy: -24.829 where: short stacking energy: -24.829 Base-Backbone interact. energy: -0.211 local terms energy: -57.859212 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -11.390 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -6.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -222.227464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.227464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.227464 (E_RNA) where: Base-Base interactions energy: -140.904 where: short stacking energy: -69.768 Base-Backbone interact. energy: -0.100 local terms energy: -81.223541 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -227.827504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.827504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.827504 (E_RNA) where: Base-Base interactions energy: -151.958 where: short stacking energy: -70.264 Base-Backbone interact. energy: -0.125 local terms energy: -75.744426 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -11.476 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -13.690 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: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -219.585082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.585082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.585082 (E_RNA) where: Base-Base interactions energy: -150.021 where: short stacking energy: -74.711 Base-Backbone interact. energy: -0.013 local terms energy: -69.550871 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -8.654 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -208.239749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.239749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.239749 (E_RNA) where: Base-Base interactions energy: -136.015 where: short stacking energy: -70.844 Base-Backbone interact. energy: -0.007 local terms energy: -72.218650 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -211.464694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.464694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.464694 (E_RNA) where: Base-Base interactions energy: -141.569 where: short stacking energy: -67.365 Base-Backbone interact. energy: -0.033 local terms energy: -69.862674 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -129.904669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.904669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.904669 (E_RNA) where: Base-Base interactions energy: -74.837 where: short stacking energy: -35.879 Base-Backbone interact. energy: -0.211 local terms energy: -54.856719 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -10.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -80.836143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.836143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.836143 (E_RNA) where: Base-Base interactions energy: -36.885 where: short stacking energy: -18.376 Base-Backbone interact. energy: -0.252 local terms energy: -43.698816 where: bonds (distance) C4'-P energy: -8.956 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -3.812 tors. eta vs tors. theta energy: 0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -81.956406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.956406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.956406 (E_RNA) where: Base-Base interactions energy: -31.855 where: short stacking energy: -31.855 Base-Backbone interact. energy: -0.026 local terms energy: -50.075396 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -10.523 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -2.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -90.440485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.440485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.440485 (E_RNA) where: Base-Base interactions energy: -40.714 where: short stacking energy: -27.111 Base-Backbone interact. energy: -0.067 local terms energy: -49.659683 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -7.399 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -2.962 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: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -73.121928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.121928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.121928 (E_RNA) where: Base-Base interactions energy: -26.134 where: short stacking energy: -18.181 Base-Backbone interact. energy: -1.379 local terms energy: -45.609064 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -9.593 flat angles P-C4'-P energy: -4.909 tors. eta vs tors. theta energy: -2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -216.038245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.038245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.038245 (E_RNA) where: Base-Base interactions energy: -144.334 where: short stacking energy: -72.904 Base-Backbone interact. energy: -0.043 local terms energy: -71.661031 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -216.803395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.803395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.803395 (E_RNA) where: Base-Base interactions energy: -140.586 where: short stacking energy: -60.952 Base-Backbone interact. energy: -0.398 local terms energy: -75.819802 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -19.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -220.132701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.132701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.132701 (E_RNA) where: Base-Base interactions energy: -150.632 where: short stacking energy: -73.274 Base-Backbone interact. energy: -0.002 local terms energy: -69.498392 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -12.264 flat angles C4'-P-C4' energy: -10.514 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -206.987941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.987941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.987941 (E_RNA) where: Base-Base interactions energy: -137.813 where: short stacking energy: -69.267 Base-Backbone interact. energy: -0.006 local terms energy: -69.169231 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -17.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -207.454501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.454501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.454501 (E_RNA) where: Base-Base interactions energy: -129.465 where: short stacking energy: -56.694 Base-Backbone interact. energy: -0.130 local terms energy: -77.858822 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -18.610 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: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -92.428961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.428961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.428961 (E_RNA) where: Base-Base interactions energy: -34.019 where: short stacking energy: -34.019 Base-Backbone interact. energy: -0.091 local terms energy: -58.319236 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -9.407 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -98.423214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.423214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.423214 (E_RNA) where: Base-Base interactions energy: -43.349 where: short stacking energy: -28.731 Base-Backbone interact. energy: 1.462 local terms energy: -56.535765 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -4.378 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: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -84.231822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.231822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.231822 (E_RNA) where: Base-Base interactions energy: -43.279 where: short stacking energy: -22.341 Base-Backbone interact. energy: -0.205 local terms energy: -40.748161 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -11.369 flat angles P-C4'-P energy: -0.926 tors. eta vs tors. theta energy: -0.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -82.531410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.531410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.531410 (E_RNA) where: Base-Base interactions energy: -30.556 where: short stacking energy: -26.169 Base-Backbone interact. energy: -0.387 local terms energy: -51.588241 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -11.747 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -1.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -70.566483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.566483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.566483 (E_RNA) where: Base-Base interactions energy: -23.028 where: short stacking energy: -21.678 Base-Backbone interact. energy: -0.314 local terms energy: -47.224077 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -11.238 flat angles C4'-P-C4' energy: -11.752 flat angles P-C4'-P energy: -4.836 tors. eta vs tors. theta energy: -2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -231.984474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.984474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.984474 (E_RNA) where: Base-Base interactions energy: -152.803 where: short stacking energy: -66.622 Base-Backbone interact. energy: -0.098 local terms energy: -79.083615 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -13.016 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: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -224.293642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.293642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.293642 (E_RNA) where: Base-Base interactions energy: -147.468 where: short stacking energy: -71.442 Base-Backbone interact. energy: 0.492 local terms energy: -77.317765 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -20.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -219.175601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.175601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.175601 (E_RNA) where: Base-Base interactions energy: -145.253 where: short stacking energy: -68.038 Base-Backbone interact. energy: -0.090 local terms energy: -73.831836 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -11.534 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -22.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -207.767709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.767709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.767709 (E_RNA) where: Base-Base interactions energy: -133.450 where: short stacking energy: -58.362 Base-Backbone interact. energy: -0.003 local terms energy: -74.314462 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -10.979 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -19.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -115.689987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.689987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.689987 (E_RNA) where: Base-Base interactions energy: -52.895 where: short stacking energy: -42.550 Base-Backbone interact. energy: -0.618 local terms energy: -62.176107 where: bonds (distance) C4'-P energy: -9.330 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -10.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -191.884013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.884013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.884013 (E_RNA) where: Base-Base interactions energy: -121.031 where: short stacking energy: -60.611 Base-Backbone interact. energy: -0.003 local terms energy: -70.850592 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -95.906573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.906573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.906573 (E_RNA) where: Base-Base interactions energy: -35.030 where: short stacking energy: -34.937 Base-Backbone interact. energy: -1.310 local terms energy: -59.566277 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -12.428 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -9.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -74.711957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.711957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.711957 (E_RNA) where: Base-Base interactions energy: -18.612 where: short stacking energy: -18.612 Base-Backbone interact. energy: -0.206 local terms energy: -55.894290 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: 2.419 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: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -80.382084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.382084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.382084 (E_RNA) where: Base-Base interactions energy: -32.755 where: short stacking energy: -32.755 Base-Backbone interact. energy: -0.065 local terms energy: -47.562365 where: bonds (distance) C4'-P energy: -10.423 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -2.636 tors. eta vs tors. theta energy: -2.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -76.860762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.860762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.860762 (E_RNA) where: Base-Base interactions energy: -25.710 where: short stacking energy: -25.710 Base-Backbone interact. energy: -0.069 local terms energy: -51.082309 where: bonds (distance) C4'-P energy: -11.396 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -2.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -233.717165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.717165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.717165 (E_RNA) where: Base-Base interactions energy: -148.584 where: short stacking energy: -61.160 Base-Backbone interact. energy: -0.754 local terms energy: -84.379859 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -20.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -223.492508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.492508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.492508 (E_RNA) where: Base-Base interactions energy: -144.060 where: short stacking energy: -68.434 Base-Backbone interact. energy: -0.048 local terms energy: -79.385103 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -22.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -231.178153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.178153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.178153 (E_RNA) where: Base-Base interactions energy: -146.614 where: short stacking energy: -71.005 Base-Backbone interact. energy: -0.001 local terms energy: -84.563756 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -210.982203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.982203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.982203 (E_RNA) where: Base-Base interactions energy: -135.731 where: short stacking energy: -68.032 Base-Backbone interact. energy: -0.857 local terms energy: -74.394290 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -22.490 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: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -106.277033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.277033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.277033 (E_RNA) where: Base-Base interactions energy: -56.661 where: short stacking energy: -26.077 Base-Backbone interact. energy: -0.044 local terms energy: -49.571990 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -6.614 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -8.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -199.693721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.693721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.693721 (E_RNA) where: Base-Base interactions energy: -127.665 where: short stacking energy: -60.742 Base-Backbone interact. energy: -0.944 local terms energy: -71.084632 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -17.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -84.532344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.532344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.532344 (E_RNA) where: Base-Base interactions energy: -30.848 where: short stacking energy: -22.926 Base-Backbone interact. energy: -0.095 local terms energy: -53.589172 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: 0.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -94.506734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.506734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.506734 (E_RNA) where: Base-Base interactions energy: -33.871 where: short stacking energy: -32.403 Base-Backbone interact. energy: -0.113 local terms energy: -60.522879 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -9.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -72.017194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.017194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.017194 (E_RNA) where: Base-Base interactions energy: -25.721 where: short stacking energy: -25.721 Base-Backbone interact. energy: -0.335 local terms energy: -45.961568 where: bonds (distance) C4'-P energy: -9.747 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -5.873 tors. eta vs tors. theta energy: -2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -80.784477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.784477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.784477 (E_RNA) where: Base-Base interactions energy: -30.840 where: short stacking energy: -28.608 Base-Backbone interact. energy: 1.010 local terms energy: -50.954358 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -1.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -221.927393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.927393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.927393 (E_RNA) where: Base-Base interactions energy: -144.901 where: short stacking energy: -71.756 Base-Backbone interact. energy: -0.001 local terms energy: -77.025413 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -20.380 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: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -223.688488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.688488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.688488 (E_RNA) where: Base-Base interactions energy: -143.637 where: short stacking energy: -62.714 Base-Backbone interact. energy: -0.937 local terms energy: -79.114738 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -221.859075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.859075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.859075 (E_RNA) where: Base-Base interactions energy: -154.756 where: short stacking energy: -72.802 Base-Backbone interact. energy: -0.001 local terms energy: -67.102300 where: bonds (distance) C4'-P energy: -10.190 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -214.360552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.360552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.360552 (E_RNA) where: Base-Base interactions energy: -144.002 where: short stacking energy: -70.092 Base-Backbone interact. energy: -0.919 local terms energy: -69.439272 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -20.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -192.421449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.421449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.421449 (E_RNA) where: Base-Base interactions energy: -123.602 where: short stacking energy: -56.035 Base-Backbone interact. energy: -0.028 local terms energy: -68.791687 where: bonds (distance) C4'-P energy: -11.084 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -94.754330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.754330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.754330 (E_RNA) where: Base-Base interactions energy: -35.354 where: short stacking energy: -35.454 Base-Backbone interact. energy: -0.333 local terms energy: -59.066527 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -9.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -94.999581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.999581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.999581 (E_RNA) where: Base-Base interactions energy: -35.121 where: short stacking energy: -32.838 Base-Backbone interact. energy: -0.004 local terms energy: -59.874232 where: bonds (distance) C4'-P energy: -10.302 bonds (distance) P-C4' energy: -11.951 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -85.179085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.179085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.179085 (E_RNA) where: Base-Base interactions energy: -31.980 where: short stacking energy: -31.980 Base-Backbone interact. energy: -0.124 local terms energy: -53.074277 where: bonds (distance) C4'-P energy: -9.809 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -10.077 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -8.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -76.790442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.790442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.790442 (E_RNA) where: Base-Base interactions energy: -20.359 where: short stacking energy: -18.344 Base-Backbone interact. energy: -0.164 local terms energy: -56.267188 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -11.216 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -3.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -67.707493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.707493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.707493 (E_RNA) where: Base-Base interactions energy: -27.073 where: short stacking energy: -27.073 Base-Backbone interact. energy: -0.227 local terms energy: -40.407614 where: bonds (distance) C4'-P energy: -8.373 bonds (distance) P-C4' energy: -11.709 flat angles C4'-P-C4' energy: -6.958 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -4.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -227.034381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.034381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.034381 (E_RNA) where: Base-Base interactions energy: -148.522 where: short stacking energy: -70.370 Base-Backbone interact. energy: -0.132 local terms energy: -78.380078 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -21.749 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: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -221.230826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.230826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.230826 (E_RNA) where: Base-Base interactions energy: -139.625 where: short stacking energy: -68.203 Base-Backbone interact. energy: -0.005 local terms energy: -81.600860 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -11.103 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: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -214.504287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.504287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.504287 (E_RNA) where: Base-Base interactions energy: -139.308 where: short stacking energy: -70.148 Base-Backbone interact. energy: -0.295 local terms energy: -74.901867 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -19.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -220.287282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.287282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.287282 (E_RNA) where: Base-Base interactions energy: -144.395 where: short stacking energy: -75.983 Base-Backbone interact. energy: -0.002 local terms energy: -75.889519 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -212.802613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.802613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.802613 (E_RNA) where: Base-Base interactions energy: -141.339 where: short stacking energy: -67.386 Base-Backbone interact. energy: -0.005 local terms energy: -71.458806 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -11.554 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -19.935 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: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -97.875527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.875527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.875527 (E_RNA) where: Base-Base interactions energy: -44.581 where: short stacking energy: -27.646 Base-Backbone interact. energy: 0.022 local terms energy: -53.316743 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -2.372 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: 415 Temperature: 1.200000 Total energy: -100.385557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.385557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.385557 (E_RNA) where: Base-Base interactions energy: -40.972 where: short stacking energy: -38.686 Base-Backbone interact. energy: -0.102 local terms energy: -59.311615 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -5.770 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: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -89.690840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.690840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.690840 (E_RNA) where: Base-Base interactions energy: -37.698 where: short stacking energy: -22.406 Base-Backbone interact. energy: -0.246 local terms energy: -51.746722 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -11.329 flat angles C4'-P-C4' energy: -10.851 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: -7.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -79.025745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.025745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.025745 (E_RNA) where: Base-Base interactions energy: -24.110 where: short stacking energy: -19.669 Base-Backbone interact. energy: -0.499 local terms energy: -54.415994 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -74.286059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.286059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.286059 (E_RNA) where: Base-Base interactions energy: -30.547 where: short stacking energy: -30.279 Base-Backbone interact. energy: -0.113 local terms energy: -43.626568 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -8.998 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -2.893 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: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -219.849483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.849483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.849483 (E_RNA) where: Base-Base interactions energy: -143.919 where: short stacking energy: -65.243 Base-Backbone interact. energy: -0.001 local terms energy: -75.929576 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -223.629996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.629996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.629996 (E_RNA) where: Base-Base interactions energy: -144.531 where: short stacking energy: -72.456 Base-Backbone interact. energy: -0.835 local terms energy: -78.263250 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -8.150 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: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -227.507278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.507278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.507278 (E_RNA) where: Base-Base interactions energy: -151.325 where: short stacking energy: -65.971 Base-Backbone interact. energy: -0.004 local terms energy: -76.177887 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -19.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -208.316859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.316859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.316859 (E_RNA) where: Base-Base interactions energy: -132.445 where: short stacking energy: -66.829 Base-Backbone interact. energy: -0.014 local terms energy: -75.858663 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -20.845 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: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -203.608965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.608965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.608965 (E_RNA) where: Base-Base interactions energy: -132.628 where: short stacking energy: -64.428 Base-Backbone interact. energy: -0.020 local terms energy: -70.961191 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -19.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -98.568636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.568636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.568636 (E_RNA) where: Base-Base interactions energy: -37.463 where: short stacking energy: -37.177 Base-Backbone interact. energy: -0.026 local terms energy: -61.079429 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -8.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -106.619460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.619460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.619460 (E_RNA) where: Base-Base interactions energy: -55.908 where: short stacking energy: -36.352 Base-Backbone interact. energy: -0.469 local terms energy: -50.242933 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -11.030 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -1.205 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: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -84.343830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.343830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.343830 (E_RNA) where: Base-Base interactions energy: -38.272 where: short stacking energy: -37.843 Base-Backbone interact. energy: -0.104 local terms energy: -45.968213 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -8.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -80.213370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.213370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.213370 (E_RNA) where: Base-Base interactions energy: -31.295 where: short stacking energy: -27.324 Base-Backbone interact. energy: -0.337 local terms energy: -48.581097 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -8.398 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -2.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -67.876287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.876287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.876287 (E_RNA) where: Base-Base interactions energy: -21.813 where: short stacking energy: -21.813 Base-Backbone interact. energy: -0.244 local terms energy: -45.819657 where: bonds (distance) C4'-P energy: -9.685 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -224.673203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.673203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.673203 (E_RNA) where: Base-Base interactions energy: -145.034 where: short stacking energy: -72.144 Base-Backbone interact. energy: -0.710 local terms energy: -78.928926 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -20.319 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: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -223.044743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.044743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.044743 (E_RNA) where: Base-Base interactions energy: -146.602 where: short stacking energy: -68.695 Base-Backbone interact. energy: -0.122 local terms energy: -76.320903 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -18.654 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: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -226.774433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.774433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.774433 (E_RNA) where: Base-Base interactions energy: -146.639 where: short stacking energy: -76.256 Base-Backbone interact. energy: -0.000 local terms energy: -80.134827 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -20.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -203.011697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.011697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.011697 (E_RNA) where: Base-Base interactions energy: -132.185 where: short stacking energy: -65.311 Base-Backbone interact. energy: -0.014 local terms energy: -70.812680 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -16.201 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: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -207.041765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.041765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.041765 (E_RNA) where: Base-Base interactions energy: -131.286 where: short stacking energy: -58.426 Base-Backbone interact. energy: -0.225 local terms energy: -75.530063 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -18.561 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: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -104.734983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.734983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.734983 (E_RNA) where: Base-Base interactions energy: -50.923 where: short stacking energy: -27.317 Base-Backbone interact. energy: 0.140 local terms energy: -53.952323 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -1.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -82.151158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.151158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.151158 (E_RNA) where: Base-Base interactions energy: -38.914 where: short stacking energy: -38.927 Base-Backbone interact. energy: -0.155 local terms energy: -43.082652 where: bonds (distance) C4'-P energy: -9.992 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -11.205 flat angles P-C4'-P energy: -4.509 tors. eta vs tors. theta energy: -3.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -78.286647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.286647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.286647 (E_RNA) where: Base-Base interactions energy: -28.272 where: short stacking energy: -13.635 Base-Backbone interact. energy: -0.759 local terms energy: -49.255912 where: bonds (distance) C4'-P energy: -10.074 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -7.060 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: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -88.195801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.195801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.195801 (E_RNA) where: Base-Base interactions energy: -41.379 where: short stacking energy: -31.492 Base-Backbone interact. energy: -0.186 local terms energy: -46.630622 where: bonds (distance) C4'-P energy: -11.454 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -8.097 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -1.080 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: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -79.152216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.152216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.152216 (E_RNA) where: Base-Base interactions energy: -31.191 where: short stacking energy: -24.334 Base-Backbone interact. energy: -0.154 local terms energy: -47.807224 where: bonds (distance) C4'-P energy: -10.290 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -0.264 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: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -228.842347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.842347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.842347 (E_RNA) where: Base-Base interactions energy: -151.021 where: short stacking energy: -77.532 Base-Backbone interact. energy: -0.019 local terms energy: -77.801951 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -224.394465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.394465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.394465 (E_RNA) where: Base-Base interactions energy: -148.898 where: short stacking energy: -70.905 Base-Backbone interact. energy: 0.774 local terms energy: -76.270538 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -20.858 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: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -198.415135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.415135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.415135 (E_RNA) where: Base-Base interactions energy: -125.285 where: short stacking energy: -63.943 Base-Backbone interact. energy: -0.062 local terms energy: -73.068589 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -14.381 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: 418 Temperature: 1.050000 Total energy: -199.638401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.638401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.638401 (E_RNA) where: Base-Base interactions energy: -129.593 where: short stacking energy: -59.092 Base-Backbone interact. energy: -0.908 local terms energy: -69.137381 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -19.324 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: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -203.745656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.745656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.745656 (E_RNA) where: Base-Base interactions energy: -134.180 where: short stacking energy: -65.964 Base-Backbone interact. energy: -0.025 local terms energy: -69.539941 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -13.027 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -18.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -90.338050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.338050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.338050 (E_RNA) where: Base-Base interactions energy: -31.876 where: short stacking energy: -31.976 Base-Backbone interact. energy: -0.025 local terms energy: -58.436628 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -11.540 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -4.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -86.631422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.631422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.631422 (E_RNA) where: Base-Base interactions energy: -26.497 where: short stacking energy: -25.006 Base-Backbone interact. energy: -0.704 local terms energy: -59.430509 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -4.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -80.724150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.724150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.724150 (E_RNA) where: Base-Base interactions energy: -37.894 where: short stacking energy: -37.894 Base-Backbone interact. energy: -0.059 local terms energy: -42.771278 where: bonds (distance) C4'-P energy: -10.778 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -7.005 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -3.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -93.478211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.478211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.478211 (E_RNA) where: Base-Base interactions energy: -43.702 where: short stacking energy: -23.049 Base-Backbone interact. energy: -0.062 local terms energy: -49.714335 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: 4.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -79.552473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.552473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.552473 (E_RNA) where: Base-Base interactions energy: -32.084 where: short stacking energy: -15.227 Base-Backbone interact. energy: 0.108 local terms energy: -47.576388 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: -3.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -225.955142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.955142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.955142 (E_RNA) where: Base-Base interactions energy: -144.148 where: short stacking energy: -69.925 Base-Backbone interact. energy: -0.002 local terms energy: -81.805095 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -11.985 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: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -227.508278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.508278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.508278 (E_RNA) where: Base-Base interactions energy: -145.498 where: short stacking energy: -73.072 Base-Backbone interact. energy: -0.008 local terms energy: -82.002401 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -12.492 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: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -211.017505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.017505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.017505 (E_RNA) where: Base-Base interactions energy: -140.151 where: short stacking energy: -72.064 Base-Backbone interact. energy: -0.071 local terms energy: -70.796455 where: bonds (distance) C4'-P energy: -8.384 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -21.621 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: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -207.505683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.505683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.505683 (E_RNA) where: Base-Base interactions energy: -138.909 where: short stacking energy: -65.053 Base-Backbone interact. energy: -0.001 local terms energy: -68.595273 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -203.892002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.892002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.892002 (E_RNA) where: Base-Base interactions energy: -133.228 where: short stacking energy: -65.163 Base-Backbone interact. energy: -0.099 local terms energy: -70.565404 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -97.275939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.275939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.275939 (E_RNA) where: Base-Base interactions energy: -40.827 where: short stacking energy: -30.219 Base-Backbone interact. energy: 0.070 local terms energy: -56.518413 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -10.397 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -93.579151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.579151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.579151 (E_RNA) where: Base-Base interactions energy: -33.438 where: short stacking energy: -33.316 Base-Backbone interact. energy: -0.005 local terms energy: -60.136974 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -8.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -77.392374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.392374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.392374 (E_RNA) where: Base-Base interactions energy: -28.519 where: short stacking energy: -28.519 Base-Backbone interact. energy: -0.244 local terms energy: -48.629726 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -13.660 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -85.560843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.560843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.560843 (E_RNA) where: Base-Base interactions energy: -37.686 where: short stacking energy: -34.259 Base-Backbone interact. energy: -0.021 local terms energy: -47.853694 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -8.291 flat angles P-C4'-P energy: -5.140 tors. eta vs tors. theta energy: -4.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -69.908089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.908089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.908089 (E_RNA) where: Base-Base interactions energy: -34.143 where: short stacking energy: -18.158 Base-Backbone interact. energy: -0.431 local terms energy: -35.334260 where: bonds (distance) C4'-P energy: -11.285 bonds (distance) P-C4' energy: -11.942 flat angles C4'-P-C4' energy: -5.523 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: 4.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -225.272786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.272786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.272786 (E_RNA) where: Base-Base interactions energy: -144.825 where: short stacking energy: -73.393 Base-Backbone interact. energy: -0.197 local terms energy: -80.250596 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -226.753092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.753092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.753092 (E_RNA) where: Base-Base interactions energy: -144.536 where: short stacking energy: -64.153 Base-Backbone interact. energy: -0.002 local terms energy: -82.215619 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -21.816 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: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -213.643196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.643196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.643196 (E_RNA) where: Base-Base interactions energy: -133.754 where: short stacking energy: -66.241 Base-Backbone interact. energy: 0.776 local terms energy: -80.665424 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -14.480 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: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -213.165556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.165556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.165556 (E_RNA) where: Base-Base interactions energy: -141.163 where: short stacking energy: -71.323 Base-Backbone interact. energy: -0.002 local terms energy: -72.000524 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -11.129 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -19.611 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: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -203.390792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.390792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.390792 (E_RNA) where: Base-Base interactions energy: -133.132 where: short stacking energy: -56.314 Base-Backbone interact. energy: -0.086 local terms energy: -70.172964 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -18.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -103.590068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.590068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.590068 (E_RNA) where: Base-Base interactions energy: -43.322 where: short stacking energy: -43.322 Base-Backbone interact. energy: -0.116 local terms energy: -60.152160 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -8.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -81.913905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.913905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.913905 (E_RNA) where: Base-Base interactions energy: -28.254 where: short stacking energy: -28.254 Base-Backbone interact. energy: -0.058 local terms energy: -53.601925 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -1.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -92.144169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.144169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.144169 (E_RNA) where: Base-Base interactions energy: -36.738 where: short stacking energy: -36.495 Base-Backbone interact. energy: -0.098 local terms energy: -55.308409 where: bonds (distance) C4'-P energy: -10.678 bonds (distance) P-C4' energy: -11.446 flat angles C4'-P-C4' energy: -11.777 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -11.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -86.022448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.022448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.022448 (E_RNA) where: Base-Base interactions energy: -30.601 where: short stacking energy: -25.094 Base-Backbone interact. energy: -0.040 local terms energy: -55.381489 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -3.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -78.129440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.129440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.129440 (E_RNA) where: Base-Base interactions energy: -26.797 where: short stacking energy: -19.067 Base-Backbone interact. energy: -0.116 local terms energy: -51.217222 where: bonds (distance) C4'-P energy: -9.015 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -5.971 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: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -221.201096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.201096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.201096 (E_RNA) where: Base-Base interactions energy: -140.064 where: short stacking energy: -69.548 Base-Backbone interact. energy: -0.537 local terms energy: -80.600063 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -227.745671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.745671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.745671 (E_RNA) where: Base-Base interactions energy: -151.553 where: short stacking energy: -76.452 Base-Backbone interact. energy: 0.119 local terms energy: -76.311780 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -8.558 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: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -219.394471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.394471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.394471 (E_RNA) where: Base-Base interactions energy: -140.607 where: short stacking energy: -67.432 Base-Backbone interact. energy: -0.037 local terms energy: -78.749974 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -21.742 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: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -217.607994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.607994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.607994 (E_RNA) where: Base-Base interactions energy: -146.068 where: short stacking energy: -68.365 Base-Backbone interact. energy: -0.018 local terms energy: -71.522128 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -19.436 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: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -185.445217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.445217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.445217 (E_RNA) where: Base-Base interactions energy: -121.129 where: short stacking energy: -58.876 Base-Backbone interact. energy: -0.021 local terms energy: -64.295264 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -93.908373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.908373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.908373 (E_RNA) where: Base-Base interactions energy: -41.231 where: short stacking energy: -39.498 Base-Backbone interact. energy: -0.095 local terms energy: -52.582494 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -11.043 flat angles P-C4'-P energy: -3.564 tors. eta vs tors. theta energy: -11.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -86.206862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.206862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.206862 (E_RNA) where: Base-Base interactions energy: -22.038 where: short stacking energy: -20.306 Base-Backbone interact. energy: -0.050 local terms energy: -64.119068 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -7.266 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: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -85.275734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.275734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.275734 (E_RNA) where: Base-Base interactions energy: -31.071 where: short stacking energy: -31.071 Base-Backbone interact. energy: -0.276 local terms energy: -53.928578 where: bonds (distance) C4'-P energy: -7.255 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -5.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -83.970306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.970306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.970306 (E_RNA) where: Base-Base interactions energy: -36.522 where: short stacking energy: -27.935 Base-Backbone interact. energy: -0.086 local terms energy: -47.362306 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -5.303 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -7.639 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: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -87.713012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.713012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.713012 (E_RNA) where: Base-Base interactions energy: -38.655 where: short stacking energy: -31.526 Base-Backbone interact. energy: -0.818 local terms energy: -48.239511 where: bonds (distance) C4'-P energy: -10.041 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -5.133 tors. eta vs tors. theta energy: -2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -228.002304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.002304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.002304 (E_RNA) where: Base-Base interactions energy: -151.175 where: short stacking energy: -73.852 Base-Backbone interact. energy: -0.054 local terms energy: -76.772575 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -220.554314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.554314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.554314 (E_RNA) where: Base-Base interactions energy: -145.533 where: short stacking energy: -73.895 Base-Backbone interact. energy: -0.000 local terms energy: -75.021247 where: bonds (distance) C4'-P energy: -10.725 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -223.916791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.916791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.916791 (E_RNA) where: Base-Base interactions energy: -148.111 where: short stacking energy: -72.007 Base-Backbone interact. energy: -0.450 local terms energy: -75.356135 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -19.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -210.736230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.736230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.736230 (E_RNA) where: Base-Base interactions energy: -140.823 where: short stacking energy: -64.552 Base-Backbone interact. energy: -0.577 local terms energy: -69.336536 where: bonds (distance) C4'-P energy: -10.119 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -192.210141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.210141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.210141 (E_RNA) where: Base-Base interactions energy: -126.555 where: short stacking energy: -60.128 Base-Backbone interact. energy: -0.003 local terms energy: -65.652385 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -11.479 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -18.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -103.323772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.323772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.323772 (E_RNA) where: Base-Base interactions energy: -44.141 where: short stacking energy: -35.900 Base-Backbone interact. energy: -0.020 local terms energy: -59.162807 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -13.270 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -8.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -87.426035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.426035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.426035 (E_RNA) where: Base-Base interactions energy: -46.358 where: short stacking energy: -27.049 Base-Backbone interact. energy: -0.096 local terms energy: -40.972668 where: bonds (distance) C4'-P energy: -5.101 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -1.263 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: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -102.545818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.545818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.545818 (E_RNA) where: Base-Base interactions energy: -54.337 where: short stacking energy: -25.946 Base-Backbone interact. energy: -0.848 local terms energy: -47.361291 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -11.972 flat angles C4'-P-C4' energy: -9.135 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -2.111 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: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -78.439208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.439208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.439208 (E_RNA) where: Base-Base interactions energy: -29.442 where: short stacking energy: -22.294 Base-Backbone interact. energy: -0.243 local terms energy: -48.754664 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: 1.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -86.197365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.197365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.197365 (E_RNA) where: Base-Base interactions energy: -37.609 where: short stacking energy: -16.356 Base-Backbone interact. energy: 0.144 local terms energy: -48.732021 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -12.126 flat angles P-C4'-P energy: -6.502 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: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -229.914384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.914384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.914384 (E_RNA) where: Base-Base interactions energy: -152.810 where: short stacking energy: -75.203 Base-Backbone interact. energy: -0.003 local terms energy: -77.101695 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -21.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -221.613551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.613551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.613551 (E_RNA) where: Base-Base interactions energy: -144.753 where: short stacking energy: -68.665 Base-Backbone interact. energy: -0.002 local terms energy: -76.858655 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -217.356142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.356142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.356142 (E_RNA) where: Base-Base interactions energy: -138.269 where: short stacking energy: -62.815 Base-Backbone interact. energy: -0.019 local terms energy: -79.068679 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -19.496 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: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -214.934815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.934815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.934815 (E_RNA) where: Base-Base interactions energy: -136.739 where: short stacking energy: -69.923 Base-Backbone interact. energy: -0.100 local terms energy: -78.095640 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -20.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -213.288161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.288161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.288161 (E_RNA) where: Base-Base interactions energy: -138.071 where: short stacking energy: -63.946 Base-Backbone interact. energy: -0.002 local terms energy: -75.214946 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -22.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -110.479108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.479108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.479108 (E_RNA) where: Base-Base interactions energy: -51.308 where: short stacking energy: -51.308 Base-Backbone interact. energy: -0.005 local terms energy: -59.166029 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -9.631 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -12.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -87.428012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.428012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.428012 (E_RNA) where: Base-Base interactions energy: -26.917 where: short stacking energy: -25.723 Base-Backbone interact. energy: -0.188 local terms energy: -60.323209 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -78.003422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.003422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.003422 (E_RNA) where: Base-Base interactions energy: -28.143 where: short stacking energy: -24.653 Base-Backbone interact. energy: -0.349 local terms energy: -49.511231 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: 3.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -78.194379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.194379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.194379 (E_RNA) where: Base-Base interactions energy: -29.315 where: short stacking energy: -25.196 Base-Backbone interact. energy: -0.122 local terms energy: -48.757759 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -8.291 flat angles P-C4'-P energy: -3.763 tors. eta vs tors. theta energy: -4.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -83.727066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.727066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.727066 (E_RNA) where: Base-Base interactions energy: -35.654 where: short stacking energy: -23.062 Base-Backbone interact. energy: -0.151 local terms energy: -47.922134 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -10.391 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -4.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -224.349765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.349765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.349765 (E_RNA) where: Base-Base interactions energy: -146.153 where: short stacking energy: -67.892 Base-Backbone interact. energy: -0.002 local terms energy: -78.194879 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -221.965217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.965217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.965217 (E_RNA) where: Base-Base interactions energy: -146.200 where: short stacking energy: -72.235 Base-Backbone interact. energy: -0.193 local terms energy: -75.572578 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -21.239 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: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -225.146475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.146475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.146475 (E_RNA) where: Base-Base interactions energy: -147.930 where: short stacking energy: -71.620 Base-Backbone interact. energy: -0.001 local terms energy: -77.216175 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -12.223 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -22.392 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: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -216.611413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.611413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.611413 (E_RNA) where: Base-Base interactions energy: -144.435 where: short stacking energy: -59.899 Base-Backbone interact. energy: -0.014 local terms energy: -72.162356 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -10.417 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -17.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -207.705286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.705286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.705286 (E_RNA) where: Base-Base interactions energy: -131.971 where: short stacking energy: -69.339 Base-Backbone interact. energy: -0.638 local terms energy: -75.097141 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -19.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -115.555122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.555122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.555122 (E_RNA) where: Base-Base interactions energy: -57.854 where: short stacking energy: -32.480 Base-Backbone interact. energy: -0.685 local terms energy: -57.015754 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -4.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -94.721982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.721982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.721982 (E_RNA) where: Base-Base interactions energy: -40.876 where: short stacking energy: -38.186 Base-Backbone interact. energy: -0.186 local terms energy: -53.659841 where: bonds (distance) C4'-P energy: -9.451 bonds (distance) P-C4' energy: -10.379 flat angles C4'-P-C4' energy: -11.275 flat angles P-C4'-P energy: -9.822 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: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -124.953976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.953976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.953976 (E_RNA) where: Base-Base interactions energy: -80.043 where: short stacking energy: -34.147 Base-Backbone interact. energy: -0.353 local terms energy: -44.557447 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -9.781 flat angles P-C4'-P energy: -3.872 tors. eta vs tors. theta energy: -3.688 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: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -86.308612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.308612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.308612 (E_RNA) where: Base-Base interactions energy: -32.065 where: short stacking energy: -32.065 Base-Backbone interact. energy: -0.042 local terms energy: -54.201792 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -79.464295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.464295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.464295 (E_RNA) where: Base-Base interactions energy: -29.347 where: short stacking energy: -29.347 Base-Backbone interact. energy: -0.096 local terms energy: -50.021963 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -10.301 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -228.268078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.268078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.268078 (E_RNA) where: Base-Base interactions energy: -146.311 where: short stacking energy: -77.521 Base-Backbone interact. energy: -0.004 local terms energy: -81.953924 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -20.243 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: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -222.169044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.169044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.169044 (E_RNA) where: Base-Base interactions energy: -151.570 where: short stacking energy: -68.704 Base-Backbone interact. energy: 0.887 local terms energy: -71.486071 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -11.901 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -18.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -215.407092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.407092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.407092 (E_RNA) where: Base-Base interactions energy: -144.804 where: short stacking energy: -65.795 Base-Backbone interact. energy: -0.101 local terms energy: -70.501445 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -11.070 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -20.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -219.189011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.189011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.189011 (E_RNA) where: Base-Base interactions energy: -147.383 where: short stacking energy: -68.201 Base-Backbone interact. energy: -0.004 local terms energy: -71.802156 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -20.249 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: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -209.923877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.923877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.923877 (E_RNA) where: Base-Base interactions energy: -138.356 where: short stacking energy: -64.762 Base-Backbone interact. energy: -0.370 local terms energy: -71.198220 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -10.987 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -15.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -122.700666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.700666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.700666 (E_RNA) where: Base-Base interactions energy: -70.730 where: short stacking energy: -34.317 Base-Backbone interact. energy: -0.474 local terms energy: -51.497077 where: bonds (distance) C4'-P energy: -8.108 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -6.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -80.827915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.827915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.827915 (E_RNA) where: Base-Base interactions energy: -26.969 where: short stacking energy: -18.889 Base-Backbone interact. energy: -0.192 local terms energy: -53.667311 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -0.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -125.221991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.221991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.221991 (E_RNA) where: Base-Base interactions energy: -71.010 where: short stacking energy: -37.360 Base-Backbone interact. energy: -0.200 local terms energy: -54.011989 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -9.536 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -6.125 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: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -79.047784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.047784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.047784 (E_RNA) where: Base-Base interactions energy: -24.066 where: short stacking energy: -24.066 Base-Backbone interact. energy: -0.102 local terms energy: -54.880404 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -10.164 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -4.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -68.065982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.065982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.065982 (E_RNA) where: Base-Base interactions energy: -20.189 where: short stacking energy: -18.694 Base-Backbone interact. energy: -0.072 local terms energy: -47.804485 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -5.356 tors. eta vs tors. theta energy: -2.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -232.948947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.948947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.948947 (E_RNA) where: Base-Base interactions energy: -152.102 where: short stacking energy: -72.975 Base-Backbone interact. energy: -0.003 local terms energy: -80.843754 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -217.193830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.193830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.193830 (E_RNA) where: Base-Base interactions energy: -142.075 where: short stacking energy: -65.906 Base-Backbone interact. energy: -0.013 local terms energy: -75.105390 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -18.755 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: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -219.330851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.330851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.330851 (E_RNA) where: Base-Base interactions energy: -144.922 where: short stacking energy: -73.069 Base-Backbone interact. energy: 1.135 local terms energy: -75.543834 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -217.008773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.008773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.008773 (E_RNA) where: Base-Base interactions energy: -144.653 where: short stacking energy: -65.885 Base-Backbone interact. energy: 0.431 local terms energy: -72.786657 where: bonds (distance) C4'-P energy: -10.257 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -20.101 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: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -197.068027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.068027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.068027 (E_RNA) where: Base-Base interactions energy: -122.681 where: short stacking energy: -53.710 Base-Backbone interact. energy: -0.001 local terms energy: -74.385953 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -17.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -92.586141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.586141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.586141 (E_RNA) where: Base-Base interactions energy: -37.749 where: short stacking energy: -38.021 Base-Backbone interact. energy: -0.768 local terms energy: -54.069125 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: -4.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -96.396762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.396762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.396762 (E_RNA) where: Base-Base interactions energy: -45.659 where: short stacking energy: -28.449 Base-Backbone interact. energy: 5.914 local terms energy: -56.651471 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: 1.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -85.881952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.881952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.881952 (E_RNA) where: Base-Base interactions energy: -31.794 where: short stacking energy: -31.794 Base-Backbone interact. energy: -0.208 local terms energy: -53.879791 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -10.314 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -75.798219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.798219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.798219 (E_RNA) where: Base-Base interactions energy: -26.091 where: short stacking energy: -21.611 Base-Backbone interact. energy: -0.445 local terms energy: -49.262344 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -9.999 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -1.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -84.114023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.114023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.114023 (E_RNA) where: Base-Base interactions energy: -39.480 where: short stacking energy: -28.672 Base-Backbone interact. energy: -0.500 local terms energy: -44.134545 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -227.682626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.682626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.682626 (E_RNA) where: Base-Base interactions energy: -147.725 where: short stacking energy: -71.827 Base-Backbone interact. energy: 0.422 local terms energy: -80.379901 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -19.961 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: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -230.115920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.115920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.115920 (E_RNA) where: Base-Base interactions energy: -150.017 where: short stacking energy: -75.804 Base-Backbone interact. energy: -0.027 local terms energy: -80.071792 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -11.098 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: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -222.098024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.098024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.098024 (E_RNA) where: Base-Base interactions energy: -138.123 where: short stacking energy: -69.685 Base-Backbone interact. energy: -0.001 local terms energy: -83.973812 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -22.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -218.016909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.016909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.016909 (E_RNA) where: Base-Base interactions energy: -139.614 where: short stacking energy: -68.990 Base-Backbone interact. energy: -0.867 local terms energy: -77.535579 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -11.088 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: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -182.432570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.432570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.432570 (E_RNA) where: Base-Base interactions energy: -124.384 where: short stacking energy: -52.429 Base-Backbone interact. energy: 0.017 local terms energy: -58.065926 where: bonds (distance) C4'-P energy: -10.849 bonds (distance) P-C4' energy: -12.018 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -13.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -94.805882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.805882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.805882 (E_RNA) where: Base-Base interactions energy: -37.278 where: short stacking energy: -23.493 Base-Backbone interact. energy: -0.951 local terms energy: -56.576648 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -3.374 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: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -89.006161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.006161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.006161 (E_RNA) where: Base-Base interactions energy: -36.325 where: short stacking energy: -35.420 Base-Backbone interact. energy: -0.135 local terms energy: -52.545734 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -10.348 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -9.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -75.100005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.100005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.100005 (E_RNA) where: Base-Base interactions energy: -22.281 where: short stacking energy: -14.600 Base-Backbone interact. energy: -0.588 local terms energy: -52.230782 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -10.923 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: 0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -90.930599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.930599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.930599 (E_RNA) where: Base-Base interactions energy: -36.002 where: short stacking energy: -34.389 Base-Backbone interact. energy: -0.260 local terms energy: -54.668482 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -10.395 flat angles P-C4'-P energy: -11.746 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: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -65.603401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.603401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.603401 (E_RNA) where: Base-Base interactions energy: -25.488 where: short stacking energy: -24.602 Base-Backbone interact. energy: -0.098 local terms energy: -40.017748 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -9.356 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: 3.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -227.532894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.532894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.532894 (E_RNA) where: Base-Base interactions energy: -147.754 where: short stacking energy: -73.600 Base-Backbone interact. energy: -0.003 local terms energy: -79.776597 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -226.402418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.402418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.402418 (E_RNA) where: Base-Base interactions energy: -145.043 where: short stacking energy: -76.993 Base-Backbone interact. energy: -0.005 local terms energy: -81.354489 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -20.059 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: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -203.974799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.974799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.974799 (E_RNA) where: Base-Base interactions energy: -132.232 where: short stacking energy: -65.475 Base-Backbone interact. energy: -0.815 local terms energy: -70.928491 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -6.262 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: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -208.456425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.456425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.456425 (E_RNA) where: Base-Base interactions energy: -133.086 where: short stacking energy: -61.700 Base-Backbone interact. energy: -0.001 local terms energy: -75.368983 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -19.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -198.161629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.161629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.161629 (E_RNA) where: Base-Base interactions energy: -126.061 where: short stacking energy: -58.839 Base-Backbone interact. energy: -0.908 local terms energy: -71.192904 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -15.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -101.515772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.515772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.515772 (E_RNA) where: Base-Base interactions energy: -44.497 where: short stacking energy: -29.965 Base-Backbone interact. energy: -1.282 local terms energy: -55.736498 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -7.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -78.823759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.823759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.823759 (E_RNA) where: Base-Base interactions energy: -33.376 where: short stacking energy: -33.376 Base-Backbone interact. energy: -0.256 local terms energy: -45.191760 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -10.685 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -4.164 tors. eta vs tors. theta energy: -3.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -88.771669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.771669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.771669 (E_RNA) where: Base-Base interactions energy: -37.114 where: short stacking energy: -30.969 Base-Backbone interact. energy: -0.210 local terms energy: -51.448233 where: bonds (distance) C4'-P energy: -8.492 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -10.794 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -84.699731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.699731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.699731 (E_RNA) where: Base-Base interactions energy: -24.213 where: short stacking energy: -21.142 Base-Backbone interact. energy: -0.066 local terms energy: -60.420650 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -5.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -77.609443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.609443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.609443 (E_RNA) where: Base-Base interactions energy: -28.373 where: short stacking energy: -28.373 Base-Backbone interact. energy: -0.005 local terms energy: -49.230842 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -7.033 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -6.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -232.547115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.547115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.547115 (E_RNA) where: Base-Base interactions energy: -149.780 where: short stacking energy: -69.357 Base-Backbone interact. energy: -1.190 local terms energy: -81.576783 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -17.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -224.532151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.532151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.532151 (E_RNA) where: Base-Base interactions energy: -149.404 where: short stacking energy: -77.429 Base-Backbone interact. energy: -0.008 local terms energy: -75.119748 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -212.264853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.264853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.264853 (E_RNA) where: Base-Base interactions energy: -133.263 where: short stacking energy: -66.315 Base-Backbone interact. energy: -0.087 local terms energy: -78.915227 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -19.643 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: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -216.657103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.657103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.657103 (E_RNA) where: Base-Base interactions energy: -145.937 where: short stacking energy: -65.084 Base-Backbone interact. energy: -0.699 local terms energy: -70.020570 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -8.940 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -20.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -194.760392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.760392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.760392 (E_RNA) where: Base-Base interactions energy: -127.668 where: short stacking energy: -65.270 Base-Backbone interact. energy: -0.019 local terms energy: -67.073394 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -17.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -87.827992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.827992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.827992 (E_RNA) where: Base-Base interactions energy: -35.195 where: short stacking energy: -26.619 Base-Backbone interact. energy: 0.379 local terms energy: -53.011981 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -11.247 flat angles C4'-P-C4' energy: -11.881 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -6.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -97.040887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.040887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.040887 (E_RNA) where: Base-Base interactions energy: -41.498 where: short stacking energy: -37.658 Base-Backbone interact. energy: -0.011 local terms energy: -55.532397 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -12.368 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -4.443 tors. eta vs tors. theta energy: -10.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -91.319372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.319372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.319372 (E_RNA) where: Base-Base interactions energy: -41.940 where: short stacking energy: -25.911 Base-Backbone interact. energy: 0.750 local terms energy: -50.130168 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -10.507 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -1.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -74.852328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.852328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.852328 (E_RNA) where: Base-Base interactions energy: -32.079 where: short stacking energy: -25.417 Base-Backbone interact. energy: -0.121 local terms energy: -42.652697 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -8.757 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -0.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -67.445733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.445733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.445733 (E_RNA) where: Base-Base interactions energy: -25.561 where: short stacking energy: -20.475 Base-Backbone interact. energy: -0.294 local terms energy: -41.591447 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -11.287 flat angles C4'-P-C4' energy: -10.736 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: 5.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -229.137466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.137466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.137466 (E_RNA) where: Base-Base interactions energy: -150.753 where: short stacking energy: -70.018 Base-Backbone interact. energy: -0.295 local terms energy: -78.089762 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -18.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -224.090971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.090971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.090971 (E_RNA) where: Base-Base interactions energy: -147.154 where: short stacking energy: -72.293 Base-Backbone interact. energy: 0.826 local terms energy: -77.763097 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -17.458 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: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -216.498057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.498057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.498057 (E_RNA) where: Base-Base interactions energy: -140.825 where: short stacking energy: -68.814 Base-Backbone interact. energy: -0.874 local terms energy: -74.799751 where: bonds (distance) C4'-P energy: -10.311 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -19.950 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: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -208.832892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.832892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.832892 (E_RNA) where: Base-Base interactions energy: -140.083 where: short stacking energy: -62.866 Base-Backbone interact. energy: 0.435 local terms energy: -69.184634 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -17.369 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: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -219.250745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.250745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.250745 (E_RNA) where: Base-Base interactions energy: -138.335 where: short stacking energy: -67.830 Base-Backbone interact. energy: -0.003 local terms energy: -80.912596 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -22.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -99.819046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.819046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.819046 (E_RNA) where: Base-Base interactions energy: -47.174 where: short stacking energy: -40.112 Base-Backbone interact. energy: 1.060 local terms energy: -53.704628 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -10.967 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -6.724 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: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -86.176677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.176677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.176677 (E_RNA) where: Base-Base interactions energy: -29.402 where: short stacking energy: -29.402 Base-Backbone interact. energy: -0.195 local terms energy: -56.579957 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -3.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -87.832567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.832567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.832567 (E_RNA) where: Base-Base interactions energy: -36.335 where: short stacking energy: -25.607 Base-Backbone interact. energy: -0.184 local terms energy: -51.313109 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -11.905 flat angles C4'-P-C4' energy: -8.852 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -6.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -82.601505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.601505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.601505 (E_RNA) where: Base-Base interactions energy: -35.646 where: short stacking energy: -28.646 Base-Backbone interact. energy: -0.361 local terms energy: -46.594576 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -8.270 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -81.810518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.810518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.810518 (E_RNA) where: Base-Base interactions energy: -25.519 where: short stacking energy: -9.353 Base-Backbone interact. energy: -0.173 local terms energy: -56.118287 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: 6.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -225.857917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.857917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.857917 (E_RNA) where: Base-Base interactions energy: -148.405 where: short stacking energy: -70.389 Base-Backbone interact. energy: -0.685 local terms energy: -76.768466 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -222.032439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.032439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.032439 (E_RNA) where: Base-Base interactions energy: -149.217 where: short stacking energy: -67.812 Base-Backbone interact. energy: -0.710 local terms energy: -72.105612 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -216.956181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.956181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.956181 (E_RNA) where: Base-Base interactions energy: -144.419 where: short stacking energy: -69.349 Base-Backbone interact. energy: -0.867 local terms energy: -71.670458 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -10.198 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: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -215.928029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.928029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.928029 (E_RNA) where: Base-Base interactions energy: -142.424 where: short stacking energy: -67.972 Base-Backbone interact. energy: -0.873 local terms energy: -72.630962 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -8.507 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: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -209.629010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.629010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.629010 (E_RNA) where: Base-Base interactions energy: -142.694 where: short stacking energy: -66.738 Base-Backbone interact. energy: -0.005 local terms energy: -66.930311 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -7.400 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -20.031 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: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -94.739088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.739088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.739088 (E_RNA) where: Base-Base interactions energy: -36.216 where: short stacking energy: -35.378 Base-Backbone interact. energy: -0.173 local terms energy: -58.350576 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -10.186 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -88.961107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.961107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.961107 (E_RNA) where: Base-Base interactions energy: -36.745 where: short stacking energy: -36.745 Base-Backbone interact. energy: -1.020 local terms energy: -51.195757 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -11.454 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -5.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -72.146075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.146075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.146075 (E_RNA) where: Base-Base interactions energy: -16.087 where: short stacking energy: -13.975 Base-Backbone interact. energy: -0.560 local terms energy: -55.498736 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -12.632 flat angles C4'-P-C4' energy: -11.282 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -5.681 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: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -87.458511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.458511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.458511 (E_RNA) where: Base-Base interactions energy: -34.417 where: short stacking energy: -31.872 Base-Backbone interact. energy: -0.153 local terms energy: -52.888119 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -5.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -83.877934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.877934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.877934 (E_RNA) where: Base-Base interactions energy: -30.273 where: short stacking energy: -28.113 Base-Backbone interact. energy: -0.068 local terms energy: -53.536922 where: bonds (distance) C4'-P energy: -8.634 bonds (distance) P-C4' energy: -13.012 flat angles C4'-P-C4' energy: -10.758 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -7.789 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: 432 Temperature: 0.900000 Total energy: -228.529213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.529213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.529213 (E_RNA) where: Base-Base interactions energy: -152.143 where: short stacking energy: -73.784 Base-Backbone interact. energy: -0.002 local terms energy: -76.384295 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -225.748185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.748185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.748185 (E_RNA) where: Base-Base interactions energy: -153.287 where: short stacking energy: -75.102 Base-Backbone interact. energy: -0.025 local terms energy: -72.436474 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -20.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -206.562828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.562828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.562828 (E_RNA) where: Base-Base interactions energy: -138.464 where: short stacking energy: -64.415 Base-Backbone interact. energy: 0.016 local terms energy: -68.114462 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -14.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -214.065094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.065094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.065094 (E_RNA) where: Base-Base interactions energy: -136.148 where: short stacking energy: -65.372 Base-Backbone interact. energy: -0.019 local terms energy: -77.898657 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -205.644695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.644695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.644695 (E_RNA) where: Base-Base interactions energy: -129.653 where: short stacking energy: -67.697 Base-Backbone interact. energy: -0.088 local terms energy: -75.904112 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -92.321338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.321338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.321338 (E_RNA) where: Base-Base interactions energy: -35.636 where: short stacking energy: -35.636 Base-Backbone interact. energy: -0.006 local terms energy: -56.679301 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -3.505 tors. eta vs tors. theta energy: -7.604 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: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -96.374814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.374814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.374814 (E_RNA) where: Base-Base interactions energy: -42.028 where: short stacking energy: -22.336 Base-Backbone interact. energy: -0.190 local terms energy: -54.156800 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -81.801009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.801009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.801009 (E_RNA) where: Base-Base interactions energy: -38.281 where: short stacking energy: -28.417 Base-Backbone interact. energy: -0.475 local terms energy: -43.045675 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -10.484 flat angles C4'-P-C4' energy: -8.048 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -3.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -102.966921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.966921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.966921 (E_RNA) where: Base-Base interactions energy: -58.453 where: short stacking energy: -21.757 Base-Backbone interact. energy: -0.185 local terms energy: -44.327986 where: bonds (distance) C4'-P energy: -10.083 bonds (distance) P-C4' energy: -12.057 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -4.448 tors. eta vs tors. theta energy: -4.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -75.307745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.307745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.307745 (E_RNA) where: Base-Base interactions energy: -25.046 where: short stacking energy: -25.046 Base-Backbone interact. energy: -0.574 local terms energy: -49.688363 where: bonds (distance) C4'-P energy: -10.299 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -3.444 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: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -227.330198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.330198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.330198 (E_RNA) where: Base-Base interactions energy: -141.269 where: short stacking energy: -67.810 Base-Backbone interact. energy: -0.000 local terms energy: -86.060536 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -12.862 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: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -214.204359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.204359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.204359 (E_RNA) where: Base-Base interactions energy: -138.520 where: short stacking energy: -67.820 Base-Backbone interact. energy: -0.212 local terms energy: -75.471887 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -18.518 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: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -216.937335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.937335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.937335 (E_RNA) where: Base-Base interactions energy: -145.730 where: short stacking energy: -68.427 Base-Backbone interact. energy: -0.463 local terms energy: -70.744344 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -6.586 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -9.478 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: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -207.551579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.551579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.551579 (E_RNA) where: Base-Base interactions energy: -133.310 where: short stacking energy: -63.450 Base-Backbone interact. energy: -0.287 local terms energy: -73.954223 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -20.355 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: 433 Temperature: 1.100000 Total energy: -199.535088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.535088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.535088 (E_RNA) where: Base-Base interactions energy: -130.562 where: short stacking energy: -55.765 Base-Backbone interact. energy: -0.238 local terms energy: -68.735073 where: bonds (distance) C4'-P energy: -9.834 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -13.268 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: 433 Temperature: 1.150000 Total energy: -91.361145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.361145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.361145 (E_RNA) where: Base-Base interactions energy: -29.941 where: short stacking energy: -29.941 Base-Backbone interact. energy: -0.048 local terms energy: -61.371977 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -4.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -92.749243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.749243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.749243 (E_RNA) where: Base-Base interactions energy: -37.946 where: short stacking energy: -35.269 Base-Backbone interact. energy: -0.654 local terms energy: -54.149249 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -9.749 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -6.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -79.695807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.695807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.695807 (E_RNA) where: Base-Base interactions energy: -30.483 where: short stacking energy: -30.483 Base-Backbone interact. energy: -0.206 local terms energy: -49.006559 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -12.182 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -4.766 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: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -83.686611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.686611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.686611 (E_RNA) where: Base-Base interactions energy: -29.291 where: short stacking energy: -28.705 Base-Backbone interact. energy: -0.181 local terms energy: -54.214499 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -9.349 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -6.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -77.668082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.668082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.668082 (E_RNA) where: Base-Base interactions energy: -25.668 where: short stacking energy: -24.910 Base-Backbone interact. energy: -0.972 local terms energy: -51.028354 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -11.636 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -2.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -224.801233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.801233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.801233 (E_RNA) where: Base-Base interactions energy: -146.359 where: short stacking energy: -73.844 Base-Backbone interact. energy: -0.004 local terms energy: -78.438098 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -21.648 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: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -223.139518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.139518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.139518 (E_RNA) where: Base-Base interactions energy: -140.781 where: short stacking energy: -66.969 Base-Backbone interact. energy: -0.047 local terms energy: -82.311602 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -213.359724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.359724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.359724 (E_RNA) where: Base-Base interactions energy: -138.198 where: short stacking energy: -67.857 Base-Backbone interact. energy: -0.031 local terms energy: -75.130888 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -11.211 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -8.671 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: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -215.945804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.945804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.945804 (E_RNA) where: Base-Base interactions energy: -139.902 where: short stacking energy: -69.060 Base-Backbone interact. energy: -0.015 local terms energy: -76.029375 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -205.453987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.453987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.453987 (E_RNA) where: Base-Base interactions energy: -125.690 where: short stacking energy: -59.566 Base-Backbone interact. energy: -0.097 local terms energy: -79.667607 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -21.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -126.624834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.624834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.624834 (E_RNA) where: Base-Base interactions energy: -65.967 where: short stacking energy: -34.496 Base-Backbone interact. energy: -0.346 local terms energy: -60.311956 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -7.542 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: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -95.884989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.884989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.884989 (E_RNA) where: Base-Base interactions energy: -44.792 where: short stacking energy: -25.382 Base-Backbone interact. energy: -0.086 local terms energy: -51.006894 where: bonds (distance) C4'-P energy: -10.022 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -1.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -82.944786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.944786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.944786 (E_RNA) where: Base-Base interactions energy: -28.769 where: short stacking energy: -28.769 Base-Backbone interact. energy: -0.207 local terms energy: -53.969150 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -9.775 flat angles P-C4'-P energy: -13.936 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: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -77.677054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.677054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.677054 (E_RNA) where: Base-Base interactions energy: -26.746 where: short stacking energy: -26.746 Base-Backbone interact. energy: -0.061 local terms energy: -50.870159 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -1.849 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: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -69.226537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.226537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.226537 (E_RNA) where: Base-Base interactions energy: -25.978 where: short stacking energy: -25.978 Base-Backbone interact. energy: -0.618 local terms energy: -42.630104 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -12.112 flat angles C4'-P-C4' energy: -10.802 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: 0.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -228.879378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.879378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.879378 (E_RNA) where: Base-Base interactions energy: -149.200 where: short stacking energy: -75.494 Base-Backbone interact. energy: 1.525 local terms energy: -81.204179 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -22.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -215.042674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.042674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.042674 (E_RNA) where: Base-Base interactions energy: -147.010 where: short stacking energy: -65.535 Base-Backbone interact. energy: -1.222 local terms energy: -66.810290 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -11.847 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -16.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -215.428184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.428184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.428184 (E_RNA) where: Base-Base interactions energy: -141.367 where: short stacking energy: -68.283 Base-Backbone interact. energy: -0.020 local terms energy: -74.041277 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -19.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -220.353641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.353641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.353641 (E_RNA) where: Base-Base interactions energy: -146.683 where: short stacking energy: -65.285 Base-Backbone interact. energy: -0.007 local terms energy: -73.663811 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -17.954 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: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -188.222092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.222092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.222092 (E_RNA) where: Base-Base interactions energy: -121.912 where: short stacking energy: -52.767 Base-Backbone interact. energy: -0.007 local terms energy: -66.303293 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -10.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -146.281158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.281158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.281158 (E_RNA) where: Base-Base interactions energy: -90.354 where: short stacking energy: -48.552 Base-Backbone interact. energy: -0.124 local terms energy: -55.802512 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -11.832 flat angles P-C4'-P energy: -3.191 tors. eta vs tors. theta energy: -11.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -80.076691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.076691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.076691 (E_RNA) where: Base-Base interactions energy: -30.710 where: short stacking energy: -22.954 Base-Backbone interact. energy: -0.437 local terms energy: -48.930228 where: bonds (distance) C4'-P energy: -9.317 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -78.907916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.907916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.907916 (E_RNA) where: Base-Base interactions energy: -24.472 where: short stacking energy: -22.399 Base-Backbone interact. energy: -0.119 local terms energy: -54.316756 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -3.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -79.601595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.601595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.601595 (E_RNA) where: Base-Base interactions energy: -28.904 where: short stacking energy: -24.486 Base-Backbone interact. energy: -0.212 local terms energy: -50.485935 where: bonds (distance) C4'-P energy: -10.084 bonds (distance) P-C4' energy: -12.075 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -3.050 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: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -78.773802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.773802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.773802 (E_RNA) where: Base-Base interactions energy: -38.011 where: short stacking energy: -29.665 Base-Backbone interact. energy: 2.385 local terms energy: -43.148039 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -9.654 flat angles C4'-P-C4' energy: -10.344 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -4.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -222.206439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.206439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.206439 (E_RNA) where: Base-Base interactions energy: -142.760 where: short stacking energy: -69.221 Base-Backbone interact. energy: -0.066 local terms energy: -79.380548 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -17.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -222.610336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.610336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.610336 (E_RNA) where: Base-Base interactions energy: -153.603 where: short stacking energy: -62.121 Base-Backbone interact. energy: -0.104 local terms energy: -68.903361 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -15.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -218.024188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.024188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.024188 (E_RNA) where: Base-Base interactions energy: -143.834 where: short stacking energy: -68.587 Base-Backbone interact. energy: -0.852 local terms energy: -73.338608 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -12.064 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -19.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -205.107583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.107583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.107583 (E_RNA) where: Base-Base interactions energy: -132.338 where: short stacking energy: -63.890 Base-Backbone interact. energy: -0.064 local terms energy: -72.705330 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -17.167 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: 436 Temperature: 1.100000 Total energy: -197.742777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.742777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.742777 (E_RNA) where: Base-Base interactions energy: -126.314 where: short stacking energy: -57.541 Base-Backbone interact. energy: -0.034 local terms energy: -71.394442 where: bonds (distance) C4'-P energy: -10.551 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -20.792 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: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -163.396362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.396362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.396362 (E_RNA) where: Base-Base interactions energy: -105.177 where: short stacking energy: -48.679 Base-Backbone interact. energy: -0.183 local terms energy: -58.037006 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -2.980 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: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -91.405925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.405925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.405925 (E_RNA) where: Base-Base interactions energy: -40.212 where: short stacking energy: -29.246 Base-Backbone interact. energy: -0.112 local terms energy: -51.081783 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -9.233 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -6.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -80.221053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.221053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.221053 (E_RNA) where: Base-Base interactions energy: -32.262 where: short stacking energy: -32.262 Base-Backbone interact. energy: -0.071 local terms energy: -47.888157 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -3.917 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -73.590513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.590513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.590513 (E_RNA) where: Base-Base interactions energy: -29.564 where: short stacking energy: -29.564 Base-Backbone interact. energy: -0.128 local terms energy: -43.898491 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -9.229 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -3.471 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: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -79.042806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.042806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.042806 (E_RNA) where: Base-Base interactions energy: -21.242 where: short stacking energy: -21.242 Base-Backbone interact. energy: -0.097 local terms energy: -57.703199 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -222.471650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.471650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.471650 (E_RNA) where: Base-Base interactions energy: -143.981 where: short stacking energy: -66.890 Base-Backbone interact. energy: -0.003 local terms energy: -78.488321 where: bonds (distance) C4'-P energy: -11.276 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -21.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -221.522597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.522597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.522597 (E_RNA) where: Base-Base interactions energy: -149.982 where: short stacking energy: -74.658 Base-Backbone interact. energy: -0.214 local terms energy: -71.326735 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -219.134057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.134057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.134057 (E_RNA) where: Base-Base interactions energy: -146.242 where: short stacking energy: -64.240 Base-Backbone interact. energy: -0.339 local terms energy: -72.552504 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -6.992 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: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -204.021621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.021621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.021621 (E_RNA) where: Base-Base interactions energy: -130.757 where: short stacking energy: -60.732 Base-Backbone interact. energy: -0.307 local terms energy: -72.958158 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -186.766713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.766713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.766713 (E_RNA) where: Base-Base interactions energy: -120.786 where: short stacking energy: -59.846 Base-Backbone interact. energy: -0.320 local terms energy: -65.660281 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -11.334 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -15.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -88.261970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.261970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.261970 (E_RNA) where: Base-Base interactions energy: -34.060 where: short stacking energy: -28.625 Base-Backbone interact. energy: 0.797 local terms energy: -54.998552 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -10.780 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -2.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -155.237392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.237392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.237392 (E_RNA) where: Base-Base interactions energy: -95.252 where: short stacking energy: -57.453 Base-Backbone interact. energy: -0.012 local terms energy: -59.973513 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -10.858 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -11.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -91.470540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.470540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.470540 (E_RNA) where: Base-Base interactions energy: -41.878 where: short stacking energy: -37.914 Base-Backbone interact. energy: -0.035 local terms energy: -49.558001 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -4.075 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -90.381536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.381536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.381536 (E_RNA) where: Base-Base interactions energy: -27.593 where: short stacking energy: -27.593 Base-Backbone interact. energy: -0.011 local terms energy: -62.777044 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -8.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -69.023342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.023342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.023342 (E_RNA) where: Base-Base interactions energy: -18.307 where: short stacking energy: -18.307 Base-Backbone interact. energy: -0.159 local terms energy: -50.557490 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -10.663 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -9.884 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: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -225.096331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.096331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.096331 (E_RNA) where: Base-Base interactions energy: -145.771 where: short stacking energy: -72.449 Base-Backbone interact. energy: -0.000 local terms energy: -79.324823 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -11.064 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -23.296 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: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -214.004346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.004346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.004346 (E_RNA) where: Base-Base interactions energy: -138.863 where: short stacking energy: -57.105 Base-Backbone interact. energy: 0.103 local terms energy: -75.244193 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -17.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -222.961827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.961827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.961827 (E_RNA) where: Base-Base interactions energy: -140.898 where: short stacking energy: -69.561 Base-Backbone interact. energy: -0.020 local terms energy: -82.042977 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -10.707 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: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -201.413899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.413899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.413899 (E_RNA) where: Base-Base interactions energy: -132.723 where: short stacking energy: -59.600 Base-Backbone interact. energy: -0.128 local terms energy: -68.563070 where: bonds (distance) C4'-P energy: -9.446 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -15.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -166.286842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.286842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.286842 (E_RNA) where: Base-Base interactions energy: -108.792 where: short stacking energy: -45.352 Base-Backbone interact. energy: -0.132 local terms energy: -57.363158 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -12.067 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -8.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -88.559027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.559027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.559027 (E_RNA) where: Base-Base interactions energy: -36.054 where: short stacking energy: -36.054 Base-Backbone interact. energy: -0.234 local terms energy: -52.271276 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -3.272 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -153.297106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.297106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.297106 (E_RNA) where: Base-Base interactions energy: -97.075 where: short stacking energy: -45.055 Base-Backbone interact. energy: -0.478 local terms energy: -55.743145 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -4.724 tors. eta vs tors. theta energy: -8.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -79.608679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.608679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.608679 (E_RNA) where: Base-Base interactions energy: -27.295 where: short stacking energy: -26.780 Base-Backbone interact. energy: 1.140 local terms energy: -53.453082 where: bonds (distance) C4'-P energy: -10.286 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: 0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -78.034759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.034759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.034759 (E_RNA) where: Base-Base interactions energy: -19.659 where: short stacking energy: -19.659 Base-Backbone interact. energy: 1.287 local terms energy: -59.662389 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -68.617852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.617852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.617852 (E_RNA) where: Base-Base interactions energy: -27.554 where: short stacking energy: -24.305 Base-Backbone interact. energy: -0.084 local terms energy: -40.980009 where: bonds (distance) C4'-P energy: -6.204 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -11.367 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -224.487934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.487934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.487934 (E_RNA) where: Base-Base interactions energy: -147.140 where: short stacking energy: -76.599 Base-Backbone interact. energy: -0.007 local terms energy: -77.341514 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -21.349 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: 439 Temperature: 0.950000 Total energy: -222.468815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.468815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.468815 (E_RNA) where: Base-Base interactions energy: -139.541 where: short stacking energy: -69.809 Base-Backbone interact. energy: -0.011 local terms energy: -82.917278 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -20.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -220.139417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.139417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.139417 (E_RNA) where: Base-Base interactions energy: -140.111 where: short stacking energy: -63.377 Base-Backbone interact. energy: -0.007 local terms energy: -80.021723 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -10.118 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: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -213.314522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.314522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.314522 (E_RNA) where: Base-Base interactions energy: -140.548 where: short stacking energy: -71.612 Base-Backbone interact. energy: -0.003 local terms energy: -72.763643 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -163.947901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.947901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.947901 (E_RNA) where: Base-Base interactions energy: -107.146 where: short stacking energy: -47.031 Base-Backbone interact. energy: -0.116 local terms energy: -56.685477 where: bonds (distance) C4'-P energy: -11.489 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -11.228 flat angles P-C4'-P energy: -8.867 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: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -141.155045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.155045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.155045 (E_RNA) where: Base-Base interactions energy: -77.514 where: short stacking energy: -30.226 Base-Backbone interact. energy: -0.046 local terms energy: -63.595652 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -10.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -83.833245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.833245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.833245 (E_RNA) where: Base-Base interactions energy: -33.817 where: short stacking energy: -29.740 Base-Backbone interact. energy: -0.080 local terms energy: -49.936543 where: bonds (distance) C4'-P energy: -9.673 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -6.933 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -10.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -97.816874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.816874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.816874 (E_RNA) where: Base-Base interactions energy: -39.775 where: short stacking energy: -36.096 Base-Backbone interact. energy: -0.001 local terms energy: -58.041645 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -7.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -74.761062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.761062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.761062 (E_RNA) where: Base-Base interactions energy: -26.253 where: short stacking energy: -23.478 Base-Backbone interact. energy: -0.203 local terms energy: -48.305485 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -6.987 flat angles P-C4'-P energy: -2.159 tors. eta vs tors. theta energy: -6.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -77.166232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.166232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.166232 (E_RNA) where: Base-Base interactions energy: -29.189 where: short stacking energy: -29.179 Base-Backbone interact. energy: -0.107 local terms energy: -47.870916 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -9.222 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -3.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -226.601581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.601581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.601581 (E_RNA) where: Base-Base interactions energy: -148.947 where: short stacking energy: -74.939 Base-Backbone interact. energy: -0.015 local terms energy: -77.639893 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -19.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -219.656266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.656266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.656266 (E_RNA) where: Base-Base interactions energy: -145.772 where: short stacking energy: -71.278 Base-Backbone interact. energy: -0.002 local terms energy: -73.881873 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -220.400989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.400989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.400989 (E_RNA) where: Base-Base interactions energy: -142.677 where: short stacking energy: -67.913 Base-Backbone interact. energy: 1.144 local terms energy: -78.868789 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -212.898438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.898438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.898438 (E_RNA) where: Base-Base interactions energy: -140.808 where: short stacking energy: -76.622 Base-Backbone interact. energy: -0.988 local terms energy: -71.101956 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -19.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -160.150935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.150935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.150935 (E_RNA) where: Base-Base interactions energy: -94.390 where: short stacking energy: -47.672 Base-Backbone interact. energy: -0.172 local terms energy: -65.588369 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -10.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -179.017358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.017358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.017358 (E_RNA) where: Base-Base interactions energy: -115.472 where: short stacking energy: -58.304 Base-Backbone interact. energy: 1.527 local terms energy: -65.072535 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -14.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -87.620230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.620230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.620230 (E_RNA) where: Base-Base interactions energy: -38.934 where: short stacking energy: -24.087 Base-Backbone interact. energy: 1.469 local terms energy: -50.155947 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -0.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -84.892015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.892015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.892015 (E_RNA) where: Base-Base interactions energy: -30.482 where: short stacking energy: -30.482 Base-Backbone interact. energy: -0.174 local terms energy: -54.235924 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -11.347 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -8.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -75.851384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.851384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.851384 (E_RNA) where: Base-Base interactions energy: -32.488 where: short stacking energy: -28.856 Base-Backbone interact. energy: -0.004 local terms energy: -43.359419 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -10.356 flat angles P-C4'-P energy: -2.263 tors. eta vs tors. theta energy: -0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -74.284954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.284954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.284954 (E_RNA) where: Base-Base interactions energy: -32.356 where: short stacking energy: -22.664 Base-Backbone interact. energy: -0.117 local terms energy: -41.811903 where: bonds (distance) C4'-P energy: -11.815 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -10.046 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: 0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -225.608331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.608331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.608331 (E_RNA) where: Base-Base interactions energy: -142.104 where: short stacking energy: -72.824 Base-Backbone interact. energy: -0.038 local terms energy: -83.466797 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -22.976 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: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -222.989414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.989414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.989414 (E_RNA) where: Base-Base interactions energy: -150.536 where: short stacking energy: -69.627 Base-Backbone interact. energy: -0.177 local terms energy: -72.276091 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -18.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -204.269525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.269525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.269525 (E_RNA) where: Base-Base interactions energy: -132.234 where: short stacking energy: -62.068 Base-Backbone interact. energy: -0.025 local terms energy: -72.010670 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -16.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -187.005932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.005932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.005932 (E_RNA) where: Base-Base interactions energy: -108.655 where: short stacking energy: -55.468 Base-Backbone interact. energy: -0.732 local terms energy: -77.619387 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -17.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -206.840972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.840972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.840972 (E_RNA) where: Base-Base interactions energy: -140.448 where: short stacking energy: -62.426 Base-Backbone interact. energy: -0.242 local terms energy: -66.151201 where: bonds (distance) C4'-P energy: -8.322 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -170.576121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.576121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.576121 (E_RNA) where: Base-Base interactions energy: -110.382 where: short stacking energy: -41.677 Base-Backbone interact. energy: -0.303 local terms energy: -59.891021 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -9.312 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -7.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -92.006263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.006263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.006263 (E_RNA) where: Base-Base interactions energy: -41.470 where: short stacking energy: -29.813 Base-Backbone interact. energy: -0.141 local terms energy: -50.395096 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -1.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -83.382689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.382689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.382689 (E_RNA) where: Base-Base interactions energy: -23.437 where: short stacking energy: -19.068 Base-Backbone interact. energy: -0.276 local terms energy: -59.669012 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -7.835 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: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -79.688319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.688319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.688319 (E_RNA) where: Base-Base interactions energy: -28.960 where: short stacking energy: -28.960 Base-Backbone interact. energy: 0.657 local terms energy: -51.385490 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -3.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -71.767519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.767519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.767519 (E_RNA) where: Base-Base interactions energy: -22.615 where: short stacking energy: -13.403 Base-Backbone interact. energy: -0.082 local terms energy: -49.069816 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -10.950 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -0.418 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: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -228.140295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.140295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.140295 (E_RNA) where: Base-Base interactions energy: -149.466 where: short stacking energy: -76.415 Base-Backbone interact. energy: -0.158 local terms energy: -78.516832 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -221.637415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.637415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.637415 (E_RNA) where: Base-Base interactions energy: -140.657 where: short stacking energy: -68.530 Base-Backbone interact. energy: -0.038 local terms energy: -80.942082 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -13.717 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -221.213327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.213327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.213327 (E_RNA) where: Base-Base interactions energy: -139.484 where: short stacking energy: -62.946 Base-Backbone interact. energy: -0.009 local terms energy: -81.720297 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -18.393 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: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -188.963057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.963057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.963057 (E_RNA) where: Base-Base interactions energy: -126.060 where: short stacking energy: -54.456 Base-Backbone interact. energy: -0.084 local terms energy: -62.819040 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -14.887 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: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -205.276822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.276822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.276822 (E_RNA) where: Base-Base interactions energy: -133.934 where: short stacking energy: -61.080 Base-Backbone interact. energy: -0.065 local terms energy: -71.278478 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -16.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -168.247089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.247089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.247089 (E_RNA) where: Base-Base interactions energy: -110.654 where: short stacking energy: -54.815 Base-Backbone interact. energy: -0.022 local terms energy: -57.570778 where: bonds (distance) C4'-P energy: -8.244 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -11.582 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -94.438508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.438508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.438508 (E_RNA) where: Base-Base interactions energy: -46.028 where: short stacking energy: -39.938 Base-Backbone interact. energy: -0.030 local terms energy: -48.380625 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -9.639 flat angles C4'-P-C4' energy: -10.550 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -5.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -104.737796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.737796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.737796 (E_RNA) where: Base-Base interactions energy: -57.842 where: short stacking energy: -26.394 Base-Backbone interact. energy: -0.196 local terms energy: -46.700197 where: bonds (distance) C4'-P energy: -8.154 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -11.628 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -6.812 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: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -83.151462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.151462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.151462 (E_RNA) where: Base-Base interactions energy: -37.904 where: short stacking energy: -26.946 Base-Backbone interact. energy: -0.121 local terms energy: -45.126665 where: bonds (distance) C4'-P energy: -8.078 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -11.394 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -2.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -80.298430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.298430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.298430 (E_RNA) where: Base-Base interactions energy: -28.132 where: short stacking energy: -23.269 Base-Backbone interact. energy: 1.669 local terms energy: -53.835268 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -10.438 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -237.537762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.537762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.537762 (E_RNA) where: Base-Base interactions energy: -152.205 where: short stacking energy: -79.103 Base-Backbone interact. energy: -0.068 local terms energy: -85.264927 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -13.796 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: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -227.242208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.242208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.242208 (E_RNA) where: Base-Base interactions energy: -154.009 where: short stacking energy: -70.622 Base-Backbone interact. energy: -0.013 local terms energy: -73.220434 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -20.755 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: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -217.012941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.012941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.012941 (E_RNA) where: Base-Base interactions energy: -140.762 where: short stacking energy: -71.526 Base-Backbone interact. energy: -0.000 local terms energy: -76.251224 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -21.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -215.594505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.594505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.594505 (E_RNA) where: Base-Base interactions energy: -145.639 where: short stacking energy: -67.590 Base-Backbone interact. energy: -0.026 local terms energy: -69.929815 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -10.679 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -156.034902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.034902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.034902 (E_RNA) where: Base-Base interactions energy: -97.674 where: short stacking energy: -48.559 Base-Backbone interact. energy: -0.034 local terms energy: -58.327049 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -11.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -186.404090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.404090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.404090 (E_RNA) where: Base-Base interactions energy: -120.880 where: short stacking energy: -52.771 Base-Backbone interact. energy: -0.094 local terms energy: -65.430311 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -13.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -149.195003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.195003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.195003 (E_RNA) where: Base-Base interactions energy: -90.880 where: short stacking energy: -35.691 Base-Backbone interact. energy: -0.047 local terms energy: -58.267642 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -10.129 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -8.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -86.128198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.128198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.128198 (E_RNA) where: Base-Base interactions energy: -32.500 where: short stacking energy: -24.347 Base-Backbone interact. energy: -0.219 local terms energy: -53.409283 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -103.052678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.052678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.052678 (E_RNA) where: Base-Base interactions energy: -56.389 where: short stacking energy: -19.951 Base-Backbone interact. energy: -0.012 local terms energy: -46.651375 where: bonds (distance) C4'-P energy: -8.286 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -10.261 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: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -74.197043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.197043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.197043 (E_RNA) where: Base-Base interactions energy: -23.651 where: short stacking energy: -22.271 Base-Backbone interact. energy: 0.240 local terms energy: -50.786287 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -2.361 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: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -228.518140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.518140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.518140 (E_RNA) where: Base-Base interactions energy: -148.760 where: short stacking energy: -74.193 Base-Backbone interact. energy: 0.167 local terms energy: -79.925323 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -226.144817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.144817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.144817 (E_RNA) where: Base-Base interactions energy: -146.128 where: short stacking energy: -68.120 Base-Backbone interact. energy: -0.005 local terms energy: -80.011786 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -21.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -216.811895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.811895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.811895 (E_RNA) where: Base-Base interactions energy: -139.007 where: short stacking energy: -70.428 Base-Backbone interact. energy: -0.006 local terms energy: -77.799236 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -217.414273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.414273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.414273 (E_RNA) where: Base-Base interactions energy: -141.902 where: short stacking energy: -70.197 Base-Backbone interact. energy: -1.055 local terms energy: -74.457532 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -19.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -179.449385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.449385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.449385 (E_RNA) where: Base-Base interactions energy: -125.221 where: short stacking energy: -60.687 Base-Backbone interact. energy: -0.134 local terms energy: -54.094168 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -2.524 tors. eta vs tors. theta energy: -14.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -159.330479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.330479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.330479 (E_RNA) where: Base-Base interactions energy: -94.469 where: short stacking energy: -49.306 Base-Backbone interact. energy: -0.073 local terms energy: -64.788487 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -11.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -104.591652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.591652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.591652 (E_RNA) where: Base-Base interactions energy: -48.991 where: short stacking energy: -13.145 Base-Backbone interact. energy: 1.765 local terms energy: -57.365971 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: 3.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -82.768628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.768628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.768628 (E_RNA) where: Base-Base interactions energy: -42.782 where: short stacking energy: -24.847 Base-Backbone interact. energy: -0.182 local terms energy: -39.803894 where: bonds (distance) C4'-P energy: -6.967 bonds (distance) P-C4' energy: -11.398 flat angles C4'-P-C4' energy: -10.358 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -82.757337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.757337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.757337 (E_RNA) where: Base-Base interactions energy: -30.322 where: short stacking energy: -29.754 Base-Backbone interact. energy: 0.814 local terms energy: -53.249213 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -2.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -71.327827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.327827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.327827 (E_RNA) where: Base-Base interactions energy: -29.472 where: short stacking energy: -26.084 Base-Backbone interact. energy: -0.101 local terms energy: -41.754989 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -9.573 flat angles P-C4'-P energy: -4.404 tors. eta vs tors. theta energy: -4.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -224.812115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.812115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.812115 (E_RNA) where: Base-Base interactions energy: -144.501 where: short stacking energy: -71.918 Base-Backbone interact. energy: -0.001 local terms energy: -80.309786 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -20.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -223.856361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.856361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.856361 (E_RNA) where: Base-Base interactions energy: -145.446 where: short stacking energy: -75.281 Base-Backbone interact. energy: -0.054 local terms energy: -78.356028 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -221.169782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.169782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.169782 (E_RNA) where: Base-Base interactions energy: -142.636 where: short stacking energy: -68.606 Base-Backbone interact. energy: -0.082 local terms energy: -78.452020 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -217.187567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.187567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.187567 (E_RNA) where: Base-Base interactions energy: -143.049 where: short stacking energy: -71.168 Base-Backbone interact. energy: 0.105 local terms energy: -74.243319 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -179.046409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.046409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.046409 (E_RNA) where: Base-Base interactions energy: -121.047 where: short stacking energy: -50.294 Base-Backbone interact. energy: 0.791 local terms energy: -58.789887 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -8.653 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -10.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -177.681584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.681584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.681584 (E_RNA) where: Base-Base interactions energy: -109.454 where: short stacking energy: -56.165 Base-Backbone interact. energy: -0.052 local terms energy: -68.175844 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -19.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -90.040973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.040973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.040973 (E_RNA) where: Base-Base interactions energy: -31.728 where: short stacking energy: -25.943 Base-Backbone interact. energy: -0.017 local terms energy: -58.295597 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -7.194 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: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -82.591800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.591800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.591800 (E_RNA) where: Base-Base interactions energy: -25.819 where: short stacking energy: -25.819 Base-Backbone interact. energy: -0.035 local terms energy: -56.738158 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -0.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -89.829868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.829868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.829868 (E_RNA) where: Base-Base interactions energy: -35.858 where: short stacking energy: -24.515 Base-Backbone interact. energy: -0.905 local terms energy: -53.067249 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: 1.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -72.466626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.466626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.466626 (E_RNA) where: Base-Base interactions energy: -25.498 where: short stacking energy: -19.489 Base-Backbone interact. energy: -0.231 local terms energy: -46.738008 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -12.100 flat angles C4'-P-C4' energy: -9.111 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -222.477592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.477592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.477592 (E_RNA) where: Base-Base interactions energy: -146.350 where: short stacking energy: -74.203 Base-Backbone interact. energy: -0.078 local terms energy: -76.049496 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -12.052 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -20.930 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: 446 Temperature: 0.950000 Total energy: -225.177377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.177377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.177377 (E_RNA) where: Base-Base interactions energy: -146.608 where: short stacking energy: -68.168 Base-Backbone interact. energy: -0.017 local terms energy: -78.552250 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -17.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -219.869829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.869829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.869829 (E_RNA) where: Base-Base interactions energy: -138.231 where: short stacking energy: -71.635 Base-Backbone interact. energy: -0.026 local terms energy: -81.613339 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -21.404 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: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -211.269559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.269559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.269559 (E_RNA) where: Base-Base interactions energy: -140.464 where: short stacking energy: -61.669 Base-Backbone interact. energy: -0.133 local terms energy: -70.672557 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -10.709 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -19.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -214.510782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.510782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.510782 (E_RNA) where: Base-Base interactions energy: -140.457 where: short stacking energy: -61.566 Base-Backbone interact. energy: 0.120 local terms energy: -74.174036 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -17.529 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: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -157.677606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.677606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.677606 (E_RNA) where: Base-Base interactions energy: -88.794 where: short stacking energy: -41.756 Base-Backbone interact. energy: -0.045 local terms energy: -68.838187 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -13.407 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: 446 Temperature: 1.200000 Total energy: -81.208053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.208053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.208053 (E_RNA) where: Base-Base interactions energy: -27.528 where: short stacking energy: -26.752 Base-Backbone interact. energy: -0.308 local terms energy: -53.371340 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -4.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -90.134369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.134369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.134369 (E_RNA) where: Base-Base interactions energy: -34.335 where: short stacking energy: -25.850 Base-Backbone interact. energy: -0.123 local terms energy: -55.676494 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -11.738 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -4.500 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: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -78.528009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.528009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.528009 (E_RNA) where: Base-Base interactions energy: -30.022 where: short stacking energy: -24.836 Base-Backbone interact. energy: -0.513 local terms energy: -47.993297 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -12.030 flat angles C4'-P-C4' energy: -9.688 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -3.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -79.138277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.138277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.138277 (E_RNA) where: Base-Base interactions energy: -32.170 where: short stacking energy: -31.639 Base-Backbone interact. energy: -0.193 local terms energy: -46.775899 where: bonds (distance) C4'-P energy: -8.120 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -12.073 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -226.614186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.614186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.614186 (E_RNA) where: Base-Base interactions energy: -146.151 where: short stacking energy: -74.429 Base-Backbone interact. energy: -0.306 local terms energy: -80.156194 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -220.669868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.669868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.669868 (E_RNA) where: Base-Base interactions energy: -138.891 where: short stacking energy: -72.508 Base-Backbone interact. energy: -1.834 local terms energy: -79.944600 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -219.330285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.330285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.330285 (E_RNA) where: Base-Base interactions energy: -142.736 where: short stacking energy: -66.949 Base-Backbone interact. energy: -0.058 local terms energy: -76.536465 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -21.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -217.337810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.337810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.337810 (E_RNA) where: Base-Base interactions energy: -143.039 where: short stacking energy: -69.148 Base-Backbone interact. energy: -0.001 local terms energy: -74.297679 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -217.121146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.121146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.121146 (E_RNA) where: Base-Base interactions energy: -136.872 where: short stacking energy: -63.757 Base-Backbone interact. energy: -0.059 local terms energy: -80.190695 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -166.849056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.849056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.849056 (E_RNA) where: Base-Base interactions energy: -110.787 where: short stacking energy: -49.926 Base-Backbone interact. energy: -0.039 local terms energy: -56.022848 where: bonds (distance) C4'-P energy: -6.630 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -10.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -108.001301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.001301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.001301 (E_RNA) where: Base-Base interactions energy: -46.922 where: short stacking energy: -46.922 Base-Backbone interact. energy: -0.093 local terms energy: -60.985799 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -10.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -79.627004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.627004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.627004 (E_RNA) where: Base-Base interactions energy: -28.265 where: short stacking energy: -25.107 Base-Backbone interact. energy: -0.173 local terms energy: -51.188851 where: bonds (distance) C4'-P energy: -7.798 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -4.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -84.222990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.222990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.222990 (E_RNA) where: Base-Base interactions energy: -35.404 where: short stacking energy: -35.404 Base-Backbone interact. energy: -0.025 local terms energy: -48.794226 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -1.906 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -66.090823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.090823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.090823 (E_RNA) where: Base-Base interactions energy: -17.258 where: short stacking energy: -15.442 Base-Backbone interact. energy: -0.137 local terms energy: -48.695841 where: bonds (distance) C4'-P energy: -11.624 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: 1.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -223.853098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.853098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.853098 (E_RNA) where: Base-Base interactions energy: -143.260 where: short stacking energy: -71.270 Base-Backbone interact. energy: -0.173 local terms energy: -80.419854 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -18.395 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: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -221.592079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.592079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.592079 (E_RNA) where: Base-Base interactions energy: -138.984 where: short stacking energy: -70.606 Base-Backbone interact. energy: -0.008 local terms energy: -82.600779 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -20.583 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: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -220.907235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.907235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.907235 (E_RNA) where: Base-Base interactions energy: -144.601 where: short stacking energy: -73.599 Base-Backbone interact. energy: -0.051 local terms energy: -76.255154 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -211.519095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.519095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.519095 (E_RNA) where: Base-Base interactions energy: -140.112 where: short stacking energy: -72.730 Base-Backbone interact. energy: -0.004 local terms energy: -71.403275 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -10.784 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -18.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -196.464314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.464314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.464314 (E_RNA) where: Base-Base interactions energy: -124.889 where: short stacking energy: -59.734 Base-Backbone interact. energy: -0.668 local terms energy: -70.907370 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -12.059 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -177.048617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.048617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.048617 (E_RNA) where: Base-Base interactions energy: -116.363 where: short stacking energy: -59.048 Base-Backbone interact. energy: -0.241 local terms energy: -60.445183 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -4.560 flat angles P-C4'-P energy: -4.227 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -81.298908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.298908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.298908 (E_RNA) where: Base-Base interactions energy: -27.553 where: short stacking energy: -27.553 Base-Backbone interact. energy: -0.028 local terms energy: -53.717965 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -11.444 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: -6.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -91.162301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.162301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.162301 (E_RNA) where: Base-Base interactions energy: -40.336 where: short stacking energy: -26.543 Base-Backbone interact. energy: -0.152 local terms energy: -50.674245 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -11.663 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -77.463037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.463037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.463037 (E_RNA) where: Base-Base interactions energy: -27.701 where: short stacking energy: -19.446 Base-Backbone interact. energy: -0.330 local terms energy: -49.432485 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -7.052 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -4.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -108.321916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.321916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.321916 (E_RNA) where: Base-Base interactions energy: -58.319 where: short stacking energy: -21.817 Base-Backbone interact. energy: -1.736 local terms energy: -48.267383 where: bonds (distance) C4'-P energy: -10.787 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -10.561 flat angles P-C4'-P energy: -5.029 tors. eta vs tors. theta energy: -4.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -225.477938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.477938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.477938 (E_RNA) where: Base-Base interactions energy: -144.014 where: short stacking energy: -71.427 Base-Backbone interact. energy: -0.252 local terms energy: -81.212114 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -220.430871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.430871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.430871 (E_RNA) where: Base-Base interactions energy: -141.904 where: short stacking energy: -68.825 Base-Backbone interact. energy: -0.005 local terms energy: -78.521509 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -9.597 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: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -210.494532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.494532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.494532 (E_RNA) where: Base-Base interactions energy: -136.423 where: short stacking energy: -69.446 Base-Backbone interact. energy: -0.273 local terms energy: -73.798863 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -15.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -201.032426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.032426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.032426 (E_RNA) where: Base-Base interactions energy: -136.021 where: short stacking energy: -64.589 Base-Backbone interact. energy: -0.349 local terms energy: -64.662441 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -12.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -193.193211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.193211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.193211 (E_RNA) where: Base-Base interactions energy: -120.031 where: short stacking energy: -53.814 Base-Backbone interact. energy: -0.878 local terms energy: -72.284002 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -13.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -179.749647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.749647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.749647 (E_RNA) where: Base-Base interactions energy: -105.975 where: short stacking energy: -55.295 Base-Backbone interact. energy: -0.008 local terms energy: -73.766438 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -18.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -86.629715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.629715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.629715 (E_RNA) where: Base-Base interactions energy: -31.251 where: short stacking energy: -29.059 Base-Backbone interact. energy: -0.108 local terms energy: -55.270338 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: -5.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -85.001977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.001977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.001977 (E_RNA) where: Base-Base interactions energy: -27.309 where: short stacking energy: -27.309 Base-Backbone interact. energy: -0.287 local terms energy: -57.405892 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -0.862 tors. eta vs tors. theta energy: -5.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -72.078621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.078621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.078621 (E_RNA) where: Base-Base interactions energy: -25.422 where: short stacking energy: -24.005 Base-Backbone interact. energy: 0.445 local terms energy: -47.101246 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -2.785 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: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -86.827640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.827640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.827640 (E_RNA) where: Base-Base interactions energy: -42.998 where: short stacking energy: -17.983 Base-Backbone interact. energy: -0.144 local terms energy: -43.686065 where: bonds (distance) C4'-P energy: -10.377 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -11.868 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -1.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -223.406421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.406421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.406421 (E_RNA) where: Base-Base interactions energy: -147.297 where: short stacking energy: -67.400 Base-Backbone interact. energy: -0.000 local terms energy: -76.109386 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -22.960 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: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -223.436857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.436857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.436857 (E_RNA) where: Base-Base interactions energy: -144.452 where: short stacking energy: -67.099 Base-Backbone interact. energy: -0.013 local terms energy: -78.971977 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -215.786019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.786019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.786019 (E_RNA) where: Base-Base interactions energy: -138.876 where: short stacking energy: -68.179 Base-Backbone interact. energy: -0.028 local terms energy: -76.881493 where: bonds (distance) C4'-P energy: -10.592 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -20.297 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: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -211.538287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.538287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.538287 (E_RNA) where: Base-Base interactions energy: -135.525 where: short stacking energy: -68.984 Base-Backbone interact. energy: 0.710 local terms energy: -76.722604 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -195.220899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.220899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.220899 (E_RNA) where: Base-Base interactions energy: -126.960 where: short stacking energy: -54.204 Base-Backbone interact. energy: -0.140 local terms energy: -68.120945 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -12.941 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: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -166.395355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.395355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.395355 (E_RNA) where: Base-Base interactions energy: -97.780 where: short stacking energy: -48.084 Base-Backbone interact. energy: -1.108 local terms energy: -67.507145 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -12.932 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -12.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -87.131665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.131665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.131665 (E_RNA) where: Base-Base interactions energy: -35.722 where: short stacking energy: -35.514 Base-Backbone interact. energy: -0.053 local terms energy: -51.356883 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -5.550 tors. eta vs tors. theta energy: -7.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -79.310718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.310718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.310718 (E_RNA) where: Base-Base interactions energy: -31.124 where: short stacking energy: -23.474 Base-Backbone interact. energy: -0.187 local terms energy: -47.999399 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -11.491 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: 1.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -76.107640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.107640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.107640 (E_RNA) where: Base-Base interactions energy: -23.746 where: short stacking energy: -21.402 Base-Backbone interact. energy: -0.988 local terms energy: -51.374168 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -1.930 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: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -80.102049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.102049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.102049 (E_RNA) where: Base-Base interactions energy: -25.458 where: short stacking energy: -23.102 Base-Backbone interact. energy: -0.076 local terms energy: -54.567485 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -9.937 flat angles C4'-P-C4' energy: -11.043 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -230.428476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.428476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.428476 (E_RNA) where: Base-Base interactions energy: -146.333 where: short stacking energy: -68.151 Base-Backbone interact. energy: -0.874 local terms energy: -83.220917 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -224.705984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.705984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.705984 (E_RNA) where: Base-Base interactions energy: -142.313 where: short stacking energy: -66.337 Base-Backbone interact. energy: -0.016 local terms energy: -82.376721 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -22.118 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: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -216.976755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.976755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.976755 (E_RNA) where: Base-Base interactions energy: -138.136 where: short stacking energy: -63.298 Base-Backbone interact. energy: -0.000 local terms energy: -78.840300 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -12.566 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: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -212.191378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.191378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.191378 (E_RNA) where: Base-Base interactions energy: -135.233 where: short stacking energy: -62.644 Base-Backbone interact. energy: 0.152 local terms energy: -77.110499 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -183.421730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.421730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.421730 (E_RNA) where: Base-Base interactions energy: -115.826 where: short stacking energy: -56.895 Base-Backbone interact. energy: -0.056 local terms energy: -67.538815 where: bonds (distance) C4'-P energy: -10.552 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -16.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -166.230716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.230716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.230716 (E_RNA) where: Base-Base interactions energy: -97.898 where: short stacking energy: -43.866 Base-Backbone interact. energy: -1.081 local terms energy: -67.250978 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -12.970 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: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -93.148971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.148971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.148971 (E_RNA) where: Base-Base interactions energy: -42.364 where: short stacking energy: -33.055 Base-Backbone interact. energy: 0.818 local terms energy: -51.602856 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -5.955 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: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -84.015853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.015853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.015853 (E_RNA) where: Base-Base interactions energy: -32.858 where: short stacking energy: -32.858 Base-Backbone interact. energy: -0.027 local terms energy: -51.131089 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -3.170 tors. eta vs tors. theta energy: -6.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -83.968883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.968883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.968883 (E_RNA) where: Base-Base interactions energy: -29.373 where: short stacking energy: -29.373 Base-Backbone interact. energy: -0.147 local terms energy: -54.448290 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -3.332 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -67.591375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.591375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.591375 (E_RNA) where: Base-Base interactions energy: -23.789 where: short stacking energy: -22.352 Base-Backbone interact. energy: 0.543 local terms energy: -44.344926 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -9.938 flat angles C4'-P-C4' energy: -10.990 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -3.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -227.317495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.317495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.317495 (E_RNA) where: Base-Base interactions energy: -146.379 where: short stacking energy: -73.490 Base-Backbone interact. energy: -0.004 local terms energy: -80.934503 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -221.272924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.272924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.272924 (E_RNA) where: Base-Base interactions energy: -145.086 where: short stacking energy: -71.868 Base-Backbone interact. energy: -0.003 local terms energy: -76.184820 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -210.025307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.025307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.025307 (E_RNA) where: Base-Base interactions energy: -135.580 where: short stacking energy: -63.982 Base-Backbone interact. energy: -0.178 local terms energy: -74.266580 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -10.638 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -211.666723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.666723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.666723 (E_RNA) where: Base-Base interactions energy: -133.654 where: short stacking energy: -65.176 Base-Backbone interact. energy: 0.116 local terms energy: -78.128628 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -187.678993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.678993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.678993 (E_RNA) where: Base-Base interactions energy: -124.495 where: short stacking energy: -57.763 Base-Backbone interact. energy: -0.436 local terms energy: -62.748197 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -10.669 flat angles C4'-P-C4' energy: -11.080 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -16.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -164.827499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.827499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.827499 (E_RNA) where: Base-Base interactions energy: -102.071 where: short stacking energy: -48.410 Base-Backbone interact. energy: -0.057 local terms energy: -62.700076 where: bonds (distance) C4'-P energy: -9.566 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -13.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -96.741767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.741767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.741767 (E_RNA) where: Base-Base interactions energy: -37.695 where: short stacking energy: -35.949 Base-Backbone interact. energy: -0.025 local terms energy: -59.021475 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -12.907 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -10.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -82.887701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.887701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.887701 (E_RNA) where: Base-Base interactions energy: -30.734 where: short stacking energy: -13.841 Base-Backbone interact. energy: -0.304 local terms energy: -51.849463 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -10.801 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -0.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -77.522506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.522506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.522506 (E_RNA) where: Base-Base interactions energy: -32.562 where: short stacking energy: -19.546 Base-Backbone interact. energy: -0.293 local terms energy: -44.667872 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: 2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -72.534693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.534693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.534693 (E_RNA) where: Base-Base interactions energy: -25.775 where: short stacking energy: -15.913 Base-Backbone interact. energy: 1.113 local terms energy: -47.872351 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: 3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -220.928544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.928544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.928544 (E_RNA) where: Base-Base interactions energy: -145.098 where: short stacking energy: -69.652 Base-Backbone interact. energy: -0.012 local terms energy: -75.818851 where: bonds (distance) C4'-P energy: -11.637 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -219.831703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.831703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.831703 (E_RNA) where: Base-Base interactions energy: -145.977 where: short stacking energy: -70.115 Base-Backbone interact. energy: -0.342 local terms energy: -73.512284 where: bonds (distance) C4'-P energy: -10.198 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -21.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -225.578525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.578525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.578525 (E_RNA) where: Base-Base interactions energy: -144.211 where: short stacking energy: -69.545 Base-Backbone interact. energy: -0.010 local terms energy: -81.357120 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -19.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -201.433356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.433356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.433356 (E_RNA) where: Base-Base interactions energy: -131.341 where: short stacking energy: -58.767 Base-Backbone interact. energy: -0.565 local terms energy: -69.526901 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -14.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -220.335844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.335844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.335844 (E_RNA) where: Base-Base interactions energy: -146.782 where: short stacking energy: -61.068 Base-Backbone interact. energy: -0.025 local terms energy: -73.529605 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -18.670 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: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -104.475548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.475548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.475548 (E_RNA) where: Base-Base interactions energy: -41.476 where: short stacking energy: -40.455 Base-Backbone interact. energy: -0.110 local terms energy: -62.889052 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -9.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -125.486531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.486531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.486531 (E_RNA) where: Base-Base interactions energy: -69.205 where: short stacking energy: -31.987 Base-Backbone interact. energy: 0.669 local terms energy: -56.951013 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -5.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -104.935318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.935318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.935318 (E_RNA) where: Base-Base interactions energy: -56.151 where: short stacking energy: -31.560 Base-Backbone interact. energy: 1.309 local terms energy: -50.093303 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -8.379 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -5.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -97.405458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.405458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.405458 (E_RNA) where: Base-Base interactions energy: -47.453 where: short stacking energy: -19.641 Base-Backbone interact. energy: -0.209 local terms energy: -49.743251 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -11.714 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: -0.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -75.155290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.155290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.155290 (E_RNA) where: Base-Base interactions energy: -26.400 where: short stacking energy: -22.031 Base-Backbone interact. energy: -0.032 local terms energy: -48.723304 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -11.570 flat angles P-C4'-P energy: -5.940 tors. eta vs tors. theta energy: -1.325 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: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -227.730594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.730594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.730594 (E_RNA) where: Base-Base interactions energy: -144.554 where: short stacking energy: -68.351 Base-Backbone interact. energy: -0.004 local terms energy: -83.173136 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -215.778436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.778436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.778436 (E_RNA) where: Base-Base interactions energy: -136.700 where: short stacking energy: -66.161 Base-Backbone interact. energy: -0.106 local terms energy: -78.972897 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -20.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -192.860949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.860949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.860949 (E_RNA) where: Base-Base interactions energy: -112.251 where: short stacking energy: -57.369 Base-Backbone interact. energy: -0.040 local terms energy: -80.569586 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -223.010676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.010676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.010676 (E_RNA) where: Base-Base interactions energy: -145.978 where: short stacking energy: -69.821 Base-Backbone interact. energy: -0.002 local terms energy: -77.030485 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -9.787 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -20.700 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: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -209.039370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.039370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.039370 (E_RNA) where: Base-Base interactions energy: -146.213 where: short stacking energy: -65.425 Base-Backbone interact. energy: -0.022 local terms energy: -62.803892 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -7.844 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -15.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -96.430155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.430155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.430155 (E_RNA) where: Base-Base interactions energy: -41.612 where: short stacking energy: -26.163 Base-Backbone interact. energy: 0.444 local terms energy: -55.261901 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -4.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -95.764645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.764645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.764645 (E_RNA) where: Base-Base interactions energy: -42.527 where: short stacking energy: -38.325 Base-Backbone interact. energy: -0.264 local terms energy: -52.973595 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -10.332 flat angles C4'-P-C4' energy: -11.379 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -5.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -88.329067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.329067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.329067 (E_RNA) where: Base-Base interactions energy: -27.765 where: short stacking energy: -27.765 Base-Backbone interact. energy: -0.102 local terms energy: -60.462044 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -4.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -89.401194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.401194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.401194 (E_RNA) where: Base-Base interactions energy: -27.404 where: short stacking energy: -24.830 Base-Backbone interact. energy: -0.067 local terms energy: -61.930146 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -78.267107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.267107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.267107 (E_RNA) where: Base-Base interactions energy: -21.396 where: short stacking energy: -18.795 Base-Backbone interact. energy: -0.183 local terms energy: -56.687907 where: bonds (distance) C4'-P energy: -11.012 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -225.158184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.158184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.158184 (E_RNA) where: Base-Base interactions energy: -148.027 where: short stacking energy: -72.289 Base-Backbone interact. energy: -0.091 local terms energy: -77.040193 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -18.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -226.553869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.553869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.553869 (E_RNA) where: Base-Base interactions energy: -145.596 where: short stacking energy: -75.021 Base-Backbone interact. energy: 0.470 local terms energy: -81.428567 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -24.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -206.822785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.822785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.822785 (E_RNA) where: Base-Base interactions energy: -133.475 where: short stacking energy: -60.021 Base-Backbone interact. energy: -0.007 local terms energy: -73.341217 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -8.647 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: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -211.837767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.837767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.837767 (E_RNA) where: Base-Base interactions energy: -136.733 where: short stacking energy: -62.980 Base-Backbone interact. energy: -0.148 local terms energy: -74.956380 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -200.167575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.167575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.167575 (E_RNA) where: Base-Base interactions energy: -129.832 where: short stacking energy: -63.633 Base-Backbone interact. energy: -0.002 local terms energy: -70.333656 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -9.965 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -19.671 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: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -107.647927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.647927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.647927 (E_RNA) where: Base-Base interactions energy: -59.523 where: short stacking energy: -29.811 Base-Backbone interact. energy: -0.007 local terms energy: -48.118729 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -5.829 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -5.295 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: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -109.599053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.599053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.599053 (E_RNA) where: Base-Base interactions energy: -49.887 where: short stacking energy: -29.970 Base-Backbone interact. energy: -0.314 local terms energy: -59.397481 where: bonds (distance) C4'-P energy: -9.863 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -7.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -79.874863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.874863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.874863 (E_RNA) where: Base-Base interactions energy: -31.642 where: short stacking energy: -30.098 Base-Backbone interact. energy: -0.252 local terms energy: -47.980314 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: 1.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -81.708113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.708113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.708113 (E_RNA) where: Base-Base interactions energy: -27.696 where: short stacking energy: -27.696 Base-Backbone interact. energy: -0.126 local terms energy: -53.886207 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -12.137 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -6.115 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: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -78.468648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.468648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.468648 (E_RNA) where: Base-Base interactions energy: -22.701 where: short stacking energy: -11.423 Base-Backbone interact. energy: -0.561 local terms energy: -55.207254 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: 0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -223.124211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.124211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.124211 (E_RNA) where: Base-Base interactions energy: -145.298 where: short stacking energy: -75.162 Base-Backbone interact. energy: -0.074 local terms energy: -77.752470 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -22.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -230.467717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.467717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.467717 (E_RNA) where: Base-Base interactions energy: -151.262 where: short stacking energy: -73.072 Base-Backbone interact. energy: -0.040 local terms energy: -79.166175 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -223.083879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.083879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.083879 (E_RNA) where: Base-Base interactions energy: -139.808 where: short stacking energy: -74.539 Base-Backbone interact. energy: -0.214 local terms energy: -83.061840 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -17.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -190.386184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.386184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.386184 (E_RNA) where: Base-Base interactions energy: -115.000 where: short stacking energy: -47.137 Base-Backbone interact. energy: -0.178 local terms energy: -75.208986 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -16.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -205.110467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.110467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.110467 (E_RNA) where: Base-Base interactions energy: -135.143 where: short stacking energy: -61.187 Base-Backbone interact. energy: -0.015 local terms energy: -69.952406 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -4.943 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: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -94.513834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.513834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.513834 (E_RNA) where: Base-Base interactions energy: -38.707 where: short stacking energy: -25.926 Base-Backbone interact. energy: -1.077 local terms energy: -54.729950 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -10.122 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -97.514547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.514547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.514547 (E_RNA) where: Base-Base interactions energy: -48.182 where: short stacking energy: -44.655 Base-Backbone interact. energy: 0.523 local terms energy: -49.855390 where: bonds (distance) C4'-P energy: -10.222 bonds (distance) P-C4' energy: -10.178 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -6.813 tors. eta vs tors. theta energy: -8.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -85.595662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.595662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.595662 (E_RNA) where: Base-Base interactions energy: -34.811 where: short stacking energy: -33.649 Base-Backbone interact. energy: 3.620 local terms energy: -54.404921 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -6.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -79.519943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.519943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.519943 (E_RNA) where: Base-Base interactions energy: -26.514 where: short stacking energy: -23.308 Base-Backbone interact. energy: -0.232 local terms energy: -52.773967 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -9.967 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: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -76.971329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.971329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.971329 (E_RNA) where: Base-Base interactions energy: -35.510 where: short stacking energy: -19.974 Base-Backbone interact. energy: -0.040 local terms energy: -41.421464 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -7.972 flat angles P-C4'-P energy: -1.489 tors. eta vs tors. theta energy: -2.435 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: 457 Temperature: 0.900000 Total energy: -221.056370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.056370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.056370 (E_RNA) where: Base-Base interactions energy: -142.617 where: short stacking energy: -71.598 Base-Backbone interact. energy: -0.280 local terms energy: -78.159748 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -18.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -222.003049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.003049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.003049 (E_RNA) where: Base-Base interactions energy: -144.821 where: short stacking energy: -68.464 Base-Backbone interact. energy: -0.001 local terms energy: -77.181218 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -19.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -220.418067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.418067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.418067 (E_RNA) where: Base-Base interactions energy: -144.845 where: short stacking energy: -69.347 Base-Backbone interact. energy: 0.328 local terms energy: -75.900977 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -19.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -212.975726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.975726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.975726 (E_RNA) where: Base-Base interactions energy: -137.355 where: short stacking energy: -68.929 Base-Backbone interact. energy: -0.100 local terms energy: -75.520787 where: bonds (distance) C4'-P energy: -10.132 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -201.702409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.702409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.702409 (E_RNA) where: Base-Base interactions energy: -129.994 where: short stacking energy: -65.592 Base-Backbone interact. energy: 0.516 local terms energy: -72.225011 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -13.142 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -21.301 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: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -91.321643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.321643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.321643 (E_RNA) where: Base-Base interactions energy: -43.707 where: short stacking energy: -41.231 Base-Backbone interact. energy: -0.058 local terms energy: -47.556733 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -3.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -108.631590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.631590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.631590 (E_RNA) where: Base-Base interactions energy: -58.501 where: short stacking energy: -27.825 Base-Backbone interact. energy: -1.604 local terms energy: -48.526763 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -10.885 flat angles C4'-P-C4' energy: -11.747 flat angles P-C4'-P energy: -10.183 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: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -81.046352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.046352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.046352 (E_RNA) where: Base-Base interactions energy: -32.695 where: short stacking energy: -24.016 Base-Backbone interact. energy: -0.246 local terms energy: -48.105088 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -6.997 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: 0.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -78.435382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.435382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.435382 (E_RNA) where: Base-Base interactions energy: -32.517 where: short stacking energy: -20.087 Base-Backbone interact. energy: -0.129 local terms energy: -45.789499 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: 0.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -82.535434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.535434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.535434 (E_RNA) where: Base-Base interactions energy: -45.722 where: short stacking energy: -20.423 Base-Backbone interact. energy: -0.084 local terms energy: -36.728923 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -11.219 flat angles C4'-P-C4' energy: -11.001 flat angles P-C4'-P energy: -4.093 tors. eta vs tors. theta energy: 3.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -222.866532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.866532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.866532 (E_RNA) where: Base-Base interactions energy: -142.173 where: short stacking energy: -67.557 Base-Backbone interact. energy: -0.023 local terms energy: -80.671318 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -227.497832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.497832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.497832 (E_RNA) where: Base-Base interactions energy: -149.514 where: short stacking energy: -68.853 Base-Backbone interact. energy: -0.003 local terms energy: -77.981526 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -216.630800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.630800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.630800 (E_RNA) where: Base-Base interactions energy: -141.816 where: short stacking energy: -70.403 Base-Backbone interact. energy: -0.523 local terms energy: -74.291710 where: bonds (distance) C4'-P energy: -10.626 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -210.661022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.661022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.661022 (E_RNA) where: Base-Base interactions energy: -136.651 where: short stacking energy: -72.184 Base-Backbone interact. energy: -0.550 local terms energy: -73.459479 where: bonds (distance) C4'-P energy: -9.823 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -20.907 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: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -213.117241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.117241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.117241 (E_RNA) where: Base-Base interactions energy: -134.588 where: short stacking energy: -62.469 Base-Backbone interact. energy: -0.077 local terms energy: -78.451416 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -98.771802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.771802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.771802 (E_RNA) where: Base-Base interactions energy: -41.112 where: short stacking energy: -35.747 Base-Backbone interact. energy: -0.003 local terms energy: -57.657029 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -5.239 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -91.571140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.571140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.571140 (E_RNA) where: Base-Base interactions energy: -41.522 where: short stacking energy: -27.301 Base-Backbone interact. energy: 0.890 local terms energy: -50.939287 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -12.199 flat angles C4'-P-C4' energy: -10.247 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -5.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -90.109881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.109881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.109881 (E_RNA) where: Base-Base interactions energy: -39.324 where: short stacking energy: -32.348 Base-Backbone interact. energy: -0.181 local terms energy: -50.605397 where: bonds (distance) C4'-P energy: -10.340 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -10.657 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -2.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -83.340079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.340079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.340079 (E_RNA) where: Base-Base interactions energy: -32.547 where: short stacking energy: -21.094 Base-Backbone interact. energy: -0.384 local terms energy: -50.408263 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -12.878 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -10.128 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: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -64.819200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.819200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.819200 (E_RNA) where: Base-Base interactions energy: -24.084 where: short stacking energy: -23.969 Base-Backbone interact. energy: -0.092 local terms energy: -40.643857 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -8.113 flat angles P-C4'-P energy: -6.837 tors. eta vs tors. theta energy: 0.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -224.708917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.708917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.708917 (E_RNA) where: Base-Base interactions energy: -144.157 where: short stacking energy: -67.426 Base-Backbone interact. energy: -0.001 local terms energy: -80.551309 where: bonds (distance) C4'-P energy: -10.134 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -222.362323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.362323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.362323 (E_RNA) where: Base-Base interactions energy: -139.284 where: short stacking energy: -68.853 Base-Backbone interact. energy: -0.014 local terms energy: -83.064546 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -15.452 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: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -226.881337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.881337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.881337 (E_RNA) where: Base-Base interactions energy: -146.496 where: short stacking energy: -72.810 Base-Backbone interact. energy: -0.003 local terms energy: -80.382189 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -20.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -207.115858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.115858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.115858 (E_RNA) where: Base-Base interactions energy: -135.196 where: short stacking energy: -66.704 Base-Backbone interact. energy: 0.499 local terms energy: -72.418734 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -11.776 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -17.787 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: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -207.272454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.272454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.272454 (E_RNA) where: Base-Base interactions energy: -134.688 where: short stacking energy: -61.274 Base-Backbone interact. energy: -0.002 local terms energy: -72.582741 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -18.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -96.306069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.306069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.306069 (E_RNA) where: Base-Base interactions energy: -40.748 where: short stacking energy: -27.370 Base-Backbone interact. energy: -0.227 local terms energy: -55.331025 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -11.528 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: -8.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -91.208960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.208960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.208960 (E_RNA) where: Base-Base interactions energy: -36.789 where: short stacking energy: -36.789 Base-Backbone interact. energy: -0.064 local terms energy: -54.356035 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -2.829 tors. eta vs tors. theta energy: -7.835 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: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -85.220644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.220644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.220644 (E_RNA) where: Base-Base interactions energy: -32.116 where: short stacking energy: -29.166 Base-Backbone interact. energy: -0.065 local terms energy: -53.038945 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -5.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -78.250184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.250184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.250184 (E_RNA) where: Base-Base interactions energy: -26.884 where: short stacking energy: -18.286 Base-Backbone interact. energy: -0.221 local terms energy: -51.145507 where: bonds (distance) C4'-P energy: -9.543 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -4.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -75.798213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.798213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.798213 (E_RNA) where: Base-Base interactions energy: -33.583 where: short stacking energy: -21.635 Base-Backbone interact. energy: -0.548 local terms energy: -41.667248 where: bonds (distance) C4'-P energy: -11.963 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -9.043 flat angles P-C4'-P energy: -4.039 tors. eta vs tors. theta energy: -1.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -224.631378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.631378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.631378 (E_RNA) where: Base-Base interactions energy: -145.881 where: short stacking energy: -71.018 Base-Backbone interact. energy: -0.074 local terms energy: -78.675718 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -12.575 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: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -219.123437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.123437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.123437 (E_RNA) where: Base-Base interactions energy: -139.569 where: short stacking energy: -69.262 Base-Backbone interact. energy: -0.044 local terms energy: -79.510393 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -219.180628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.180628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.180628 (E_RNA) where: Base-Base interactions energy: -142.837 where: short stacking energy: -77.255 Base-Backbone interact. energy: -0.023 local terms energy: -76.321403 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -21.221 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: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -204.288629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.288629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.288629 (E_RNA) where: Base-Base interactions energy: -126.346 where: short stacking energy: -61.579 Base-Backbone interact. energy: -0.361 local terms energy: -77.581164 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -95.472026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.472026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.472026 (E_RNA) where: Base-Base interactions energy: -38.374 where: short stacking energy: -34.168 Base-Backbone interact. energy: -0.167 local terms energy: -56.931375 where: bonds (distance) C4'-P energy: -9.996 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -7.360 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: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -203.237152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.237152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.237152 (E_RNA) where: Base-Base interactions energy: -135.893 where: short stacking energy: -64.944 Base-Backbone interact. energy: -0.423 local terms energy: -66.921269 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -11.555 flat angles C4'-P-C4' energy: -12.344 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -87.095368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.095368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.095368 (E_RNA) where: Base-Base interactions energy: -30.519 where: short stacking energy: -24.496 Base-Backbone interact. energy: -0.024 local terms energy: -56.552416 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -84.256323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.256323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.256323 (E_RNA) where: Base-Base interactions energy: -40.472 where: short stacking energy: -32.277 Base-Backbone interact. energy: 0.070 local terms energy: -43.854286 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -11.512 flat angles C4'-P-C4' energy: -11.377 flat angles P-C4'-P energy: -3.021 tors. eta vs tors. theta energy: -5.405 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: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -81.625439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.625439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.625439 (E_RNA) where: Base-Base interactions energy: -32.596 where: short stacking energy: -32.012 Base-Backbone interact. energy: -0.100 local terms energy: -48.930172 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -5.652 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -5.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -83.309431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.309431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.309431 (E_RNA) where: Base-Base interactions energy: -32.703 where: short stacking energy: -18.856 Base-Backbone interact. energy: -0.298 local terms energy: -50.307554 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -9.820 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -2.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -229.857781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.857781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.857781 (E_RNA) where: Base-Base interactions energy: -150.169 where: short stacking energy: -74.484 Base-Backbone interact. energy: -0.228 local terms energy: -79.460641 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -233.422933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.422933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.422933 (E_RNA) where: Base-Base interactions energy: -152.467 where: short stacking energy: -73.546 Base-Backbone interact. energy: 0.979 local terms energy: -81.934173 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -18.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -213.989622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.989622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.989622 (E_RNA) where: Base-Base interactions energy: -140.983 where: short stacking energy: -69.759 Base-Backbone interact. energy: -0.019 local terms energy: -72.987797 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -198.263140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.263140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.263140 (E_RNA) where: Base-Base interactions energy: -138.000 where: short stacking energy: -49.187 Base-Backbone interact. energy: -0.124 local terms energy: -60.139776 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -8.334 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -12.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -110.772847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.772847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.772847 (E_RNA) where: Base-Base interactions energy: -46.925 where: short stacking energy: -34.651 Base-Backbone interact. energy: -0.004 local terms energy: -63.843899 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -8.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -202.819453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.819453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.819453 (E_RNA) where: Base-Base interactions energy: -137.091 where: short stacking energy: -64.444 Base-Backbone interact. energy: -0.002 local terms energy: -65.726443 where: bonds (distance) C4'-P energy: -10.140 bonds (distance) P-C4' energy: -11.954 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -19.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -88.715893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.715893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.715893 (E_RNA) where: Base-Base interactions energy: -42.069 where: short stacking energy: -42.069 Base-Backbone interact. energy: -0.008 local terms energy: -46.638767 where: bonds (distance) C4'-P energy: -7.200 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -4.731 tors. eta vs tors. theta energy: -6.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -82.126980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.126980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.126980 (E_RNA) where: Base-Base interactions energy: -41.488 where: short stacking energy: -30.886 Base-Backbone interact. energy: -0.015 local terms energy: -40.624138 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -10.025 flat angles P-C4'-P energy: -4.009 tors. eta vs tors. theta energy: 2.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -77.459639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.459639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.459639 (E_RNA) where: Base-Base interactions energy: -27.424 where: short stacking energy: -25.678 Base-Backbone interact. energy: -0.391 local terms energy: -49.644041 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -11.949 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -0.164 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: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -84.572015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.572015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.572015 (E_RNA) where: Base-Base interactions energy: -28.830 where: short stacking energy: -25.916 Base-Backbone interact. energy: -0.364 local terms energy: -55.378264 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -4.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -222.216932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.216932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.216932 (E_RNA) where: Base-Base interactions energy: -147.423 where: short stacking energy: -74.536 Base-Backbone interact. energy: 0.696 local terms energy: -75.489328 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -18.212 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: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -222.309968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.309968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.309968 (E_RNA) where: Base-Base interactions energy: -142.775 where: short stacking energy: -68.401 Base-Backbone interact. energy: -0.082 local terms energy: -79.453178 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -13.451 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: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -219.794465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.794465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.794465 (E_RNA) where: Base-Base interactions energy: -140.052 where: short stacking energy: -61.005 Base-Backbone interact. energy: -0.171 local terms energy: -79.571079 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -20.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -208.565666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.565666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.565666 (E_RNA) where: Base-Base interactions energy: -134.836 where: short stacking energy: -65.699 Base-Backbone interact. energy: -0.010 local terms energy: -73.719391 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -18.868 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: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -199.204366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.204366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.204366 (E_RNA) where: Base-Base interactions energy: -130.488 where: short stacking energy: -61.262 Base-Backbone interact. energy: -0.889 local terms energy: -67.827388 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -10.845 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -18.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -102.648015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.648015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.648015 (E_RNA) where: Base-Base interactions energy: -55.674 where: short stacking energy: -41.615 Base-Backbone interact. energy: -0.085 local terms energy: -46.889119 where: bonds (distance) C4'-P energy: -11.723 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -9.157 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: -7.224 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: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -90.462298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.462298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.462298 (E_RNA) where: Base-Base interactions energy: -28.270 where: short stacking energy: -28.270 Base-Backbone interact. energy: -0.055 local terms energy: -62.137319 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -7.516 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: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -107.266147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.266147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.266147 (E_RNA) where: Base-Base interactions energy: -46.943 where: short stacking energy: -37.543 Base-Backbone interact. energy: -0.046 local terms energy: -60.277659 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -10.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -79.350389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.350389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.350389 (E_RNA) where: Base-Base interactions energy: -27.894 where: short stacking energy: -23.901 Base-Backbone interact. energy: -0.549 local terms energy: -50.906695 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -8.159 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -4.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -89.774498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.774498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.774498 (E_RNA) where: Base-Base interactions energy: -33.945 where: short stacking energy: -31.892 Base-Backbone interact. energy: -0.030 local terms energy: -55.799855 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -9.168 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -8.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -230.827815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.827815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.827815 (E_RNA) where: Base-Base interactions energy: -151.508 where: short stacking energy: -65.715 Base-Backbone interact. energy: -0.001 local terms energy: -79.318572 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -219.199831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.199831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.199831 (E_RNA) where: Base-Base interactions energy: -145.536 where: short stacking energy: -71.755 Base-Backbone interact. energy: -0.006 local terms energy: -73.657525 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -12.521 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -17.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -211.439786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.439786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.439786 (E_RNA) where: Base-Base interactions energy: -141.834 where: short stacking energy: -67.597 Base-Backbone interact. energy: -0.021 local terms energy: -69.584109 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -12.251 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -205.781433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.781433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.781433 (E_RNA) where: Base-Base interactions energy: -136.785 where: short stacking energy: -61.004 Base-Backbone interact. energy: -0.133 local terms energy: -68.863567 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -200.360009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.360009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.360009 (E_RNA) where: Base-Base interactions energy: -128.648 where: short stacking energy: -57.601 Base-Backbone interact. energy: 0.895 local terms energy: -72.606580 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -19.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -104.687324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.687324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.687324 (E_RNA) where: Base-Base interactions energy: -55.702 where: short stacking energy: -31.321 Base-Backbone interact. energy: 0.278 local terms energy: -49.263228 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -11.102 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -113.503496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.503496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.503496 (E_RNA) where: Base-Base interactions energy: -62.547 where: short stacking energy: -33.616 Base-Backbone interact. energy: -0.144 local terms energy: -50.812254 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -10.501 flat angles P-C4'-P energy: -6.317 tors. eta vs tors. theta energy: -7.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -88.908815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.908815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.908815 (E_RNA) where: Base-Base interactions energy: -36.627 where: short stacking energy: -22.613 Base-Backbone interact. energy: -0.194 local terms energy: -52.087408 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -11.830 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -82.299244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.299244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.299244 (E_RNA) where: Base-Base interactions energy: -28.466 where: short stacking energy: -25.312 Base-Backbone interact. energy: -0.210 local terms energy: -53.623914 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -71.820830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.820830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.820830 (E_RNA) where: Base-Base interactions energy: -34.346 where: short stacking energy: -29.915 Base-Backbone interact. energy: -0.026 local terms energy: -37.449604 where: bonds (distance) C4'-P energy: -9.576 bonds (distance) P-C4' energy: -8.676 flat angles C4'-P-C4' energy: -8.822 flat angles P-C4'-P energy: -6.007 tors. eta vs tors. theta energy: -4.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -228.788570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.788570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.788570 (E_RNA) where: Base-Base interactions energy: -144.357 where: short stacking energy: -72.677 Base-Backbone interact. energy: -0.036 local terms energy: -84.395161 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -12.149 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: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -223.031021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.031021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.031021 (E_RNA) where: Base-Base interactions energy: -146.180 where: short stacking energy: -68.439 Base-Backbone interact. energy: -0.610 local terms energy: -76.241142 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -21.084 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: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -209.623293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.623293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.623293 (E_RNA) where: Base-Base interactions energy: -140.778 where: short stacking energy: -68.327 Base-Backbone interact. energy: 0.692 local terms energy: -69.537955 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -10.931 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -22.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -211.289492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.289492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.289492 (E_RNA) where: Base-Base interactions energy: -140.290 where: short stacking energy: -71.225 Base-Backbone interact. energy: -0.121 local terms energy: -70.879125 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -12.590 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -18.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -208.680038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.680038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.680038 (E_RNA) where: Base-Base interactions energy: -140.589 where: short stacking energy: -62.045 Base-Backbone interact. energy: -0.387 local terms energy: -67.703411 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -15.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -94.428957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.428957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.428957 (E_RNA) where: Base-Base interactions energy: -42.967 where: short stacking energy: -42.145 Base-Backbone interact. energy: 0.111 local terms energy: -51.573022 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -4.813 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: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -80.934471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.934471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.934471 (E_RNA) where: Base-Base interactions energy: -33.840 where: short stacking energy: -33.350 Base-Backbone interact. energy: 2.543 local terms energy: -49.637180 where: bonds (distance) C4'-P energy: -11.603 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -3.616 tors. eta vs tors. theta energy: -5.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -77.812360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.812360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.812360 (E_RNA) where: Base-Base interactions energy: -33.683 where: short stacking energy: -23.876 Base-Backbone interact. energy: -0.480 local terms energy: -43.649607 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -11.600 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: 0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -106.784236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.784236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.784236 (E_RNA) where: Base-Base interactions energy: -50.482 where: short stacking energy: -37.328 Base-Backbone interact. energy: -0.205 local terms energy: -56.096818 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -7.689 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -10.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -76.445011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.445011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.445011 (E_RNA) where: Base-Base interactions energy: -40.827 where: short stacking energy: -22.483 Base-Backbone interact. energy: 2.714 local terms energy: -38.332134 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -8.081 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: 3.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -229.859124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.859124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.859124 (E_RNA) where: Base-Base interactions energy: -155.446 where: short stacking energy: -70.049 Base-Backbone interact. energy: -0.702 local terms energy: -73.711020 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -227.892202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.892202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.892202 (E_RNA) where: Base-Base interactions energy: -147.041 where: short stacking energy: -69.027 Base-Backbone interact. energy: -0.588 local terms energy: -80.263633 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -220.884887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.884887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.884887 (E_RNA) where: Base-Base interactions energy: -140.609 where: short stacking energy: -66.312 Base-Backbone interact. energy: -0.130 local terms energy: -80.146038 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -22.014 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: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -210.619053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.619053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.619053 (E_RNA) where: Base-Base interactions energy: -133.892 where: short stacking energy: -61.922 Base-Backbone interact. energy: -0.099 local terms energy: -76.627859 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -203.247519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.247519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.247519 (E_RNA) where: Base-Base interactions energy: -138.910 where: short stacking energy: -63.057 Base-Backbone interact. energy: -0.392 local terms energy: -63.945256 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -8.809 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -17.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -91.461734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.461734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.461734 (E_RNA) where: Base-Base interactions energy: -32.138 where: short stacking energy: -32.100 Base-Backbone interact. energy: -0.185 local terms energy: -59.138182 where: bonds (distance) C4'-P energy: -10.583 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -9.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -93.581356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.581356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.581356 (E_RNA) where: Base-Base interactions energy: -34.587 where: short stacking energy: -31.044 Base-Backbone interact. energy: -0.008 local terms energy: -58.985725 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -9.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -98.127506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.127506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.127506 (E_RNA) where: Base-Base interactions energy: -36.259 where: short stacking energy: -36.259 Base-Backbone interact. energy: 0.313 local terms energy: -62.181113 where: bonds (distance) C4'-P energy: -7.415 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -10.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -88.232051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.232051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.232051 (E_RNA) where: Base-Base interactions energy: -30.654 where: short stacking energy: -30.506 Base-Backbone interact. energy: -0.016 local terms energy: -57.562551 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -7.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -72.523456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.523456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.523456 (E_RNA) where: Base-Base interactions energy: -23.418 where: short stacking energy: -9.267 Base-Backbone interact. energy: -0.117 local terms energy: -48.988697 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -7.156 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: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -223.201429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.201429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.201429 (E_RNA) where: Base-Base interactions energy: -141.201 where: short stacking energy: -67.640 Base-Backbone interact. energy: -0.254 local terms energy: -81.746567 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -10.946 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: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -228.755089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.755089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.755089 (E_RNA) where: Base-Base interactions energy: -152.648 where: short stacking energy: -72.479 Base-Backbone interact. energy: 0.204 local terms energy: -76.311395 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -18.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -225.854478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.854478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.854478 (E_RNA) where: Base-Base interactions energy: -146.929 where: short stacking energy: -72.508 Base-Backbone interact. energy: -0.041 local terms energy: -78.884715 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -215.939272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.939272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.939272 (E_RNA) where: Base-Base interactions energy: -141.690 where: short stacking energy: -67.014 Base-Backbone interact. energy: -0.870 local terms energy: -73.379137 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -195.420864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.420864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.420864 (E_RNA) where: Base-Base interactions energy: -127.607 where: short stacking energy: -60.871 Base-Backbone interact. energy: -0.041 local terms energy: -67.773173 where: bonds (distance) C4'-P energy: -9.289 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -17.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -100.259199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.259199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.259199 (E_RNA) where: Base-Base interactions energy: -41.420 where: short stacking energy: -41.296 Base-Backbone interact. energy: -0.094 local terms energy: -58.745068 where: bonds (distance) C4'-P energy: -9.139 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -8.431 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: 466 Temperature: 1.200000 Total energy: -101.935790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.935790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.935790 (E_RNA) where: Base-Base interactions energy: -45.343 where: short stacking energy: -11.042 Base-Backbone interact. energy: -0.283 local terms energy: -56.309501 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: 1.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -87.300187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.300187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.300187 (E_RNA) where: Base-Base interactions energy: -31.929 where: short stacking energy: -31.929 Base-Backbone interact. energy: -0.175 local terms energy: -55.196133 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -11.627 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -77.161356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.161356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.161356 (E_RNA) where: Base-Base interactions energy: -24.558 where: short stacking energy: -24.558 Base-Backbone interact. energy: -0.049 local terms energy: -52.553851 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -11.893 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -2.261 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: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -72.186125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.186125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.186125 (E_RNA) where: Base-Base interactions energy: -20.361 where: short stacking energy: -20.361 Base-Backbone interact. energy: -0.050 local terms energy: -51.774859 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -7.887 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -6.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -227.702481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.702481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.702481 (E_RNA) where: Base-Base interactions energy: -154.817 where: short stacking energy: -79.148 Base-Backbone interact. energy: -0.001 local terms energy: -72.884098 where: bonds (distance) C4'-P energy: -9.303 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -22.530 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: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -230.074565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.074565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.074565 (E_RNA) where: Base-Base interactions energy: -155.299 where: short stacking energy: -76.482 Base-Backbone interact. energy: -0.005 local terms energy: -74.770365 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -217.696355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.696355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.696355 (E_RNA) where: Base-Base interactions energy: -146.690 where: short stacking energy: -62.678 Base-Backbone interact. energy: -0.002 local terms energy: -71.003808 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -11.718 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -19.642 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: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -212.912482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.912482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.912482 (E_RNA) where: Base-Base interactions energy: -145.211 where: short stacking energy: -72.390 Base-Backbone interact. energy: -0.003 local terms energy: -67.697939 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -20.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -207.835948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.835948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.835948 (E_RNA) where: Base-Base interactions energy: -137.902 where: short stacking energy: -70.230 Base-Backbone interact. energy: -0.002 local terms energy: -69.931693 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -17.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -123.412438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.412438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.412438 (E_RNA) where: Base-Base interactions energy: -66.984 where: short stacking energy: -48.967 Base-Backbone interact. energy: -0.013 local terms energy: -56.415993 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -7.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -80.865645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.865645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.865645 (E_RNA) where: Base-Base interactions energy: -32.643 where: short stacking energy: -31.365 Base-Backbone interact. energy: -0.320 local terms energy: -47.903266 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -9.429 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -2.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -86.091124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.091124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.091124 (E_RNA) where: Base-Base interactions energy: -33.773 where: short stacking energy: -25.258 Base-Backbone interact. energy: 0.324 local terms energy: -52.642271 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -5.406 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: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -86.532602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.532602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.532602 (E_RNA) where: Base-Base interactions energy: -43.693 where: short stacking energy: -29.213 Base-Backbone interact. energy: -0.051 local terms energy: -42.788168 where: bonds (distance) C4'-P energy: -9.408 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: 1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -71.244185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.244185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.244185 (E_RNA) where: Base-Base interactions energy: -25.385 where: short stacking energy: -23.086 Base-Backbone interact. energy: -0.338 local terms energy: -45.521203 where: bonds (distance) C4'-P energy: -9.799 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: 0.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -224.542582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.542582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.542582 (E_RNA) where: Base-Base interactions energy: -145.879 where: short stacking energy: -70.337 Base-Backbone interact. energy: -0.001 local terms energy: -78.661999 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -5.384 tors. eta vs tors. theta energy: -23.712 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: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -223.644431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.644431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.644431 (E_RNA) where: Base-Base interactions energy: -143.969 where: short stacking energy: -70.937 Base-Backbone interact. energy: 2.301 local terms energy: -81.977195 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -21.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -217.339036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.339036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.339036 (E_RNA) where: Base-Base interactions energy: -137.880 where: short stacking energy: -70.391 Base-Backbone interact. energy: -0.124 local terms energy: -79.334747 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -21.925 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: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -220.280254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.280254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.280254 (E_RNA) where: Base-Base interactions energy: -142.988 where: short stacking energy: -60.761 Base-Backbone interact. energy: -0.380 local terms energy: -76.911808 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -18.678 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: 468 Temperature: 1.100000 Total energy: -178.290516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.290516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.290516 (E_RNA) where: Base-Base interactions energy: -118.589 where: short stacking energy: -53.325 Base-Backbone interact. energy: -0.119 local terms energy: -59.582638 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -10.782 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -10.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -124.191643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.191643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.191643 (E_RNA) where: Base-Base interactions energy: -64.766 where: short stacking energy: -31.975 Base-Backbone interact. energy: -0.050 local terms energy: -59.376115 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: -8.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -85.020317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.020317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.020317 (E_RNA) where: Base-Base interactions energy: -30.821 where: short stacking energy: -30.821 Base-Backbone interact. energy: -0.415 local terms energy: -53.784558 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -6.002 tors. eta vs tors. theta energy: -4.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -85.722377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.722377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.722377 (E_RNA) where: Base-Base interactions energy: -36.976 where: short stacking energy: -19.735 Base-Backbone interact. energy: -0.119 local terms energy: -48.627147 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -12.290 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: 0.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -70.924993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.924993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.924993 (E_RNA) where: Base-Base interactions energy: -23.640 where: short stacking energy: -23.640 Base-Backbone interact. energy: -0.280 local terms energy: -47.004283 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -9.435 flat angles C4'-P-C4' energy: -11.102 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -4.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -72.631806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.631806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.631806 (E_RNA) where: Base-Base interactions energy: -22.677 where: short stacking energy: -21.841 Base-Backbone interact. energy: -0.305 local terms energy: -49.649751 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -11.545 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -227.169623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.169623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.169623 (E_RNA) where: Base-Base interactions energy: -146.838 where: short stacking energy: -71.994 Base-Backbone interact. energy: -0.000 local terms energy: -80.331771 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -20.776 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: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -224.580744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.580744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.580744 (E_RNA) where: Base-Base interactions energy: -147.694 where: short stacking energy: -72.878 Base-Backbone interact. energy: -0.000 local terms energy: -76.886217 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -20.499 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: 469 Temperature: 1.000000 Total energy: -223.657665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.657665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.657665 (E_RNA) where: Base-Base interactions energy: -144.205 where: short stacking energy: -67.497 Base-Backbone interact. energy: -0.140 local terms energy: -79.312162 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -208.524220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.524220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.524220 (E_RNA) where: Base-Base interactions energy: -134.753 where: short stacking energy: -72.637 Base-Backbone interact. energy: -0.025 local terms energy: -73.746845 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -17.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -206.607931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.607931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.607931 (E_RNA) where: Base-Base interactions energy: -130.250 where: short stacking energy: -58.854 Base-Backbone interact. energy: -0.001 local terms energy: -76.357536 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -18.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -108.840850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.840850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.840850 (E_RNA) where: Base-Base interactions energy: -49.992 where: short stacking energy: -33.847 Base-Backbone interact. energy: -0.081 local terms energy: -58.768736 where: bonds (distance) C4'-P energy: -10.708 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -7.778 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: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -87.592583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.592583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.592583 (E_RNA) where: Base-Base interactions energy: -38.482 where: short stacking energy: -36.904 Base-Backbone interact. energy: -0.172 local terms energy: -48.939087 where: bonds (distance) C4'-P energy: -6.363 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -10.405 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -4.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -85.309725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.309725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.309725 (E_RNA) where: Base-Base interactions energy: -27.510 where: short stacking energy: -27.510 Base-Backbone interact. energy: -0.274 local terms energy: -57.525407 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -88.813140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.813140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.813140 (E_RNA) where: Base-Base interactions energy: -33.250 where: short stacking energy: -24.728 Base-Backbone interact. energy: -1.264 local terms energy: -54.299534 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -11.811 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -6.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -68.861961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.861961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.861961 (E_RNA) where: Base-Base interactions energy: -26.403 where: short stacking energy: -21.683 Base-Backbone interact. energy: -0.139 local terms energy: -42.319189 where: bonds (distance) C4'-P energy: -10.798 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -10.949 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -2.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -233.135472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.135472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.135472 (E_RNA) where: Base-Base interactions energy: -152.224 where: short stacking energy: -71.330 Base-Backbone interact. energy: 0.007 local terms energy: -80.918271 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -10.671 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: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -227.596819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.596819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.596819 (E_RNA) where: Base-Base interactions energy: -147.778 where: short stacking energy: -73.859 Base-Backbone interact. energy: -0.850 local terms energy: -78.968429 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -20.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -219.447347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.447347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.447347 (E_RNA) where: Base-Base interactions energy: -145.304 where: short stacking energy: -69.345 Base-Backbone interact. energy: -0.002 local terms energy: -74.141401 where: bonds (distance) C4'-P energy: -11.750 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -12.457 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: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -220.520595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.520595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.520595 (E_RNA) where: Base-Base interactions energy: -146.876 where: short stacking energy: -68.800 Base-Backbone interact. energy: -0.001 local terms energy: -73.643252 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -20.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -194.390805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.390805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.390805 (E_RNA) where: Base-Base interactions energy: -127.771 where: short stacking energy: -58.547 Base-Backbone interact. energy: -0.213 local terms energy: -66.406809 where: bonds (distance) C4'-P energy: -9.549 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -14.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -98.876186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.876186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.876186 (E_RNA) where: Base-Base interactions energy: -49.350 where: short stacking energy: -35.273 Base-Backbone interact. energy: -0.421 local terms energy: -49.105382 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -1.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -91.677176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.677176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.677176 (E_RNA) where: Base-Base interactions energy: -39.390 where: short stacking energy: -24.209 Base-Backbone interact. energy: -0.095 local terms energy: -52.192217 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -10.859 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -2.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -92.919613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.919613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.919613 (E_RNA) where: Base-Base interactions energy: -51.583 where: short stacking energy: -22.966 Base-Backbone interact. energy: -0.168 local terms energy: -41.168681 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -11.036 flat angles C4'-P-C4' energy: -11.180 flat angles P-C4'-P energy: -4.724 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: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -117.041897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.041897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.041897 (E_RNA) where: Base-Base interactions energy: -64.235 where: short stacking energy: -35.570 Base-Backbone interact. energy: -0.108 local terms energy: -52.698339 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -11.121 flat angles C4'-P-C4' energy: -9.836 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -5.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -85.331849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.331849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.331849 (E_RNA) where: Base-Base interactions energy: -28.322 where: short stacking energy: -17.138 Base-Backbone interact. energy: 0.234 local terms energy: -57.244076 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -4.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -228.535267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.535267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.535267 (E_RNA) where: Base-Base interactions energy: -150.549 where: short stacking energy: -71.973 Base-Backbone interact. energy: -0.001 local terms energy: -77.984989 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -19.751 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: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -229.567218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.567218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.567218 (E_RNA) where: Base-Base interactions energy: -146.814 where: short stacking energy: -77.011 Base-Backbone interact. energy: 0.877 local terms energy: -83.629811 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -222.117426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.117426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.117426 (E_RNA) where: Base-Base interactions energy: -142.668 where: short stacking energy: -67.164 Base-Backbone interact. energy: -0.445 local terms energy: -79.005169 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -214.128582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.128582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.128582 (E_RNA) where: Base-Base interactions energy: -138.883 where: short stacking energy: -67.803 Base-Backbone interact. energy: -0.348 local terms energy: -74.897280 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -22.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -188.823040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.823040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.823040 (E_RNA) where: Base-Base interactions energy: -121.585 where: short stacking energy: -58.887 Base-Backbone interact. energy: -0.072 local terms energy: -67.165945 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -8.685 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -12.399 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: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -82.984183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.984183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.984183 (E_RNA) where: Base-Base interactions energy: -29.557 where: short stacking energy: -29.557 Base-Backbone interact. energy: -0.095 local terms energy: -53.332185 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -11.569 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -4.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -95.579302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.579302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.579302 (E_RNA) where: Base-Base interactions energy: -40.910 where: short stacking energy: -33.449 Base-Backbone interact. energy: -0.576 local terms energy: -54.093297 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -4.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -95.863503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.863503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.863503 (E_RNA) where: Base-Base interactions energy: -40.703 where: short stacking energy: -30.380 Base-Backbone interact. energy: 1.074 local terms energy: -56.235124 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -10.069 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -6.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -73.954756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.954756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.954756 (E_RNA) where: Base-Base interactions energy: -33.010 where: short stacking energy: -20.940 Base-Backbone interact. energy: 0.512 local terms energy: -41.456048 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -10.204 flat angles C4'-P-C4' energy: -7.519 flat angles P-C4'-P energy: -6.848 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: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -67.597621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.597621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.597621 (E_RNA) where: Base-Base interactions energy: -21.015 where: short stacking energy: -14.615 Base-Backbone interact. energy: -0.712 local terms energy: -45.870537 where: bonds (distance) C4'-P energy: -10.861 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -9.764 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: 2.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -230.156427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.156427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.156427 (E_RNA) where: Base-Base interactions energy: -145.666 where: short stacking energy: -68.132 Base-Backbone interact. energy: -0.873 local terms energy: -83.617234 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -22.805 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: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -227.050924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.050924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.050924 (E_RNA) where: Base-Base interactions energy: -145.812 where: short stacking energy: -73.362 Base-Backbone interact. energy: -1.181 local terms energy: -80.057833 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -20.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -216.328784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.328784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.328784 (E_RNA) where: Base-Base interactions energy: -140.612 where: short stacking energy: -72.362 Base-Backbone interact. energy: -0.000 local terms energy: -75.716432 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -209.141902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.141902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.141902 (E_RNA) where: Base-Base interactions energy: -134.809 where: short stacking energy: -68.580 Base-Backbone interact. energy: -0.079 local terms energy: -74.254355 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -11.673 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: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -180.416796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.416796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.416796 (E_RNA) where: Base-Base interactions energy: -114.162 where: short stacking energy: -51.357 Base-Backbone interact. energy: 0.008 local terms energy: -66.263357 where: bonds (distance) C4'-P energy: -9.342 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -16.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -85.764468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.764468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.764468 (E_RNA) where: Base-Base interactions energy: -32.929 where: short stacking energy: -21.320 Base-Backbone interact. energy: -1.171 local terms energy: -51.663849 where: bonds (distance) C4'-P energy: -9.674 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -11.971 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -133.548675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.548675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.548675 (E_RNA) where: Base-Base interactions energy: -87.491 where: short stacking energy: -40.104 Base-Backbone interact. energy: -0.140 local terms energy: -45.918099 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -3.838 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -86.333361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.333361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.333361 (E_RNA) where: Base-Base interactions energy: -43.654 where: short stacking energy: -26.555 Base-Backbone interact. energy: -0.129 local terms energy: -42.550506 where: bonds (distance) C4'-P energy: -10.728 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -11.104 flat angles P-C4'-P energy: -5.824 tors. eta vs tors. theta energy: -1.901 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: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -70.149768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.149768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.149768 (E_RNA) where: Base-Base interactions energy: -22.412 where: short stacking energy: -21.545 Base-Backbone interact. energy: -0.045 local terms energy: -47.692188 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: 3.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -75.633278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.633278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.633278 (E_RNA) where: Base-Base interactions energy: -19.276 where: short stacking energy: -19.217 Base-Backbone interact. energy: -0.208 local terms energy: -56.149014 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -3.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -226.428652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.428652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.428652 (E_RNA) where: Base-Base interactions energy: -150.384 where: short stacking energy: -70.447 Base-Backbone interact. energy: -0.077 local terms energy: -75.967308 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -19.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -229.713619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.713619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.713619 (E_RNA) where: Base-Base interactions energy: -149.095 where: short stacking energy: -69.155 Base-Backbone interact. energy: -0.001 local terms energy: -80.618019 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -14.203 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: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -213.149451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.149451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.149451 (E_RNA) where: Base-Base interactions energy: -139.023 where: short stacking energy: -66.053 Base-Backbone interact. energy: -0.004 local terms energy: -74.122408 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -17.924 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: 473 Temperature: 1.050000 Total energy: -221.417587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.417587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.417587 (E_RNA) where: Base-Base interactions energy: -140.610 where: short stacking energy: -69.866 Base-Backbone interact. energy: -0.012 local terms energy: -80.796115 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -11.550 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: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -200.723105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.723105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.723105 (E_RNA) where: Base-Base interactions energy: -134.406 where: short stacking energy: -66.408 Base-Backbone interact. energy: -0.001 local terms energy: -66.316983 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -11.626 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -20.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -125.672390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.672390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.672390 (E_RNA) where: Base-Base interactions energy: -74.371 where: short stacking energy: -34.922 Base-Backbone interact. energy: 1.213 local terms energy: -52.514925 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -12.281 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -4.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -98.004219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.004219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.004219 (E_RNA) where: Base-Base interactions energy: -38.235 where: short stacking energy: -38.235 Base-Backbone interact. energy: -0.002 local terms energy: -59.767271 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -10.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -96.081557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.081557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.081557 (E_RNA) where: Base-Base interactions energy: -39.783 where: short stacking energy: -38.167 Base-Backbone interact. energy: -0.857 local terms energy: -55.441408 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -8.967 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -11.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -76.056389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.056389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.056389 (E_RNA) where: Base-Base interactions energy: -25.760 where: short stacking energy: -23.420 Base-Backbone interact. energy: 0.542 local terms energy: -50.837670 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -11.930 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -78.966413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.966413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.966413 (E_RNA) where: Base-Base interactions energy: -35.360 where: short stacking energy: -35.337 Base-Backbone interact. energy: -0.024 local terms energy: -43.581682 where: bonds (distance) C4'-P energy: -8.108 bonds (distance) P-C4' energy: -6.184 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -4.091 tors. eta vs tors. theta energy: -12.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -227.172297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.172297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.172297 (E_RNA) where: Base-Base interactions energy: -147.824 where: short stacking energy: -71.201 Base-Backbone interact. energy: -0.808 local terms energy: -78.540923 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -19.490 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: 474 Temperature: 0.950000 Total energy: -225.565076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.565076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.565076 (E_RNA) where: Base-Base interactions energy: -148.092 where: short stacking energy: -70.069 Base-Backbone interact. energy: -0.000 local terms energy: -77.472710 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -221.911149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.911149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.911149 (E_RNA) where: Base-Base interactions energy: -141.774 where: short stacking energy: -69.107 Base-Backbone interact. energy: -0.005 local terms energy: -80.131445 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -216.247660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.247660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.247660 (E_RNA) where: Base-Base interactions energy: -143.967 where: short stacking energy: -63.863 Base-Backbone interact. energy: -0.010 local terms energy: -72.270667 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -16.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -210.053993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.053993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.053993 (E_RNA) where: Base-Base interactions energy: -131.838 where: short stacking energy: -69.888 Base-Backbone interact. energy: 0.815 local terms energy: -79.031449 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -21.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -134.773671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.773671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.773671 (E_RNA) where: Base-Base interactions energy: -78.383 where: short stacking energy: -41.892 Base-Backbone interact. energy: -0.397 local terms energy: -55.993784 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -5.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -86.040365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.040365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.040365 (E_RNA) where: Base-Base interactions energy: -36.798 where: short stacking energy: -36.798 Base-Backbone interact. energy: -0.737 local terms energy: -48.505329 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -12.468 flat angles C4'-P-C4' energy: -11.912 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -5.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -81.539855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.539855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.539855 (E_RNA) where: Base-Base interactions energy: -30.965 where: short stacking energy: -29.656 Base-Backbone interact. energy: -0.034 local terms energy: -50.541459 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -9.918 flat angles P-C4'-P energy: -6.576 tors. eta vs tors. theta energy: -5.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -79.205744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.205744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.205744 (E_RNA) where: Base-Base interactions energy: -20.287 where: short stacking energy: -20.287 Base-Backbone interact. energy: -0.052 local terms energy: -58.866015 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -9.407 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: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -74.950054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.950054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.950054 (E_RNA) where: Base-Base interactions energy: -29.751 where: short stacking energy: -25.743 Base-Backbone interact. energy: -0.133 local terms energy: -45.065856 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -9.571 flat angles P-C4'-P energy: -4.518 tors. eta vs tors. theta energy: -3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -227.389300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.389300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.389300 (E_RNA) where: Base-Base interactions energy: -151.485 where: short stacking energy: -72.275 Base-Backbone interact. energy: -0.006 local terms energy: -75.897802 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -227.116273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.116273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.116273 (E_RNA) where: Base-Base interactions energy: -149.543 where: short stacking energy: -70.225 Base-Backbone interact. energy: -0.502 local terms energy: -77.072066 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -222.393373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.393373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.393373 (E_RNA) where: Base-Base interactions energy: -144.534 where: short stacking energy: -68.876 Base-Backbone interact. energy: -0.873 local terms energy: -76.986427 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -200.503482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.503482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.503482 (E_RNA) where: Base-Base interactions energy: -131.088 where: short stacking energy: -63.799 Base-Backbone interact. energy: 0.229 local terms energy: -69.644331 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -12.501 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -16.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -211.211115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.211115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.211115 (E_RNA) where: Base-Base interactions energy: -136.238 where: short stacking energy: -67.906 Base-Backbone interact. energy: -0.086 local terms energy: -74.887051 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -20.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -85.456835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.456835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.456835 (E_RNA) where: Base-Base interactions energy: -34.929 where: short stacking energy: -32.989 Base-Backbone interact. energy: -0.035 local terms energy: -50.492894 where: bonds (distance) C4'-P energy: -11.378 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -2.009 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: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -134.269385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.269385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.269385 (E_RNA) where: Base-Base interactions energy: -76.141 where: short stacking energy: -35.042 Base-Backbone interact. energy: -0.215 local terms energy: -57.913648 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -88.805168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.805168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.805168 (E_RNA) where: Base-Base interactions energy: -31.342 where: short stacking energy: -30.301 Base-Backbone interact. energy: -0.056 local terms energy: -57.406288 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -8.183 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: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -73.211675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.211675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.211675 (E_RNA) where: Base-Base interactions energy: -28.069 where: short stacking energy: -24.035 Base-Backbone interact. energy: -0.050 local terms energy: -45.093408 where: bonds (distance) C4'-P energy: -7.288 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -0.511 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: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -84.069895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.069895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.069895 (E_RNA) where: Base-Base interactions energy: -42.559 where: short stacking energy: -25.162 Base-Backbone interact. energy: 0.259 local terms energy: -41.769581 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -12.375 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: -0.578 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: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -226.570146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.570146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.570146 (E_RNA) where: Base-Base interactions energy: -149.318 where: short stacking energy: -71.150 Base-Backbone interact. energy: -0.000 local terms energy: -77.251386 where: bonds (distance) C4'-P energy: -11.437 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -22.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -227.568028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.568028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.568028 (E_RNA) where: Base-Base interactions energy: -150.103 where: short stacking energy: -73.523 Base-Backbone interact. energy: -0.164 local terms energy: -77.301279 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -215.439135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.439135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.439135 (E_RNA) where: Base-Base interactions energy: -138.432 where: short stacking energy: -62.697 Base-Backbone interact. energy: -0.001 local terms energy: -77.006582 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -19.113 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: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -217.779386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.779386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.779386 (E_RNA) where: Base-Base interactions energy: -140.431 where: short stacking energy: -65.656 Base-Backbone interact. energy: 0.389 local terms energy: -77.737842 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -199.759482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.759482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.759482 (E_RNA) where: Base-Base interactions energy: -127.963 where: short stacking energy: -63.864 Base-Backbone interact. energy: -0.008 local terms energy: -71.788351 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -100.065712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.065712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.065712 (E_RNA) where: Base-Base interactions energy: -48.666 where: short stacking energy: -48.332 Base-Backbone interact. energy: 0.146 local terms energy: -51.545795 where: bonds (distance) C4'-P energy: -11.025 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -10.766 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -120.415860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.415860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.415860 (E_RNA) where: Base-Base interactions energy: -65.441 where: short stacking energy: -34.321 Base-Backbone interact. energy: -0.212 local terms energy: -54.762749 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -7.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -84.811801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.811801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.811801 (E_RNA) where: Base-Base interactions energy: -31.104 where: short stacking energy: -25.393 Base-Backbone interact. energy: -0.066 local terms energy: -53.641212 where: bonds (distance) C4'-P energy: -11.240 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -4.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -81.418923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.418923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.418923 (E_RNA) where: Base-Base interactions energy: -29.799 where: short stacking energy: -27.134 Base-Backbone interact. energy: -0.196 local terms energy: -51.423641 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -4.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -83.202199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.202199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.202199 (E_RNA) where: Base-Base interactions energy: -33.014 where: short stacking energy: -33.014 Base-Backbone interact. energy: -0.110 local terms energy: -50.077519 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -10.560 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -7.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -225.862541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.862541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.862541 (E_RNA) where: Base-Base interactions energy: -155.135 where: short stacking energy: -74.352 Base-Backbone interact. energy: -0.002 local terms energy: -70.725809 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -220.336085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.336085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.336085 (E_RNA) where: Base-Base interactions energy: -144.256 where: short stacking energy: -69.384 Base-Backbone interact. energy: -0.256 local terms energy: -75.824018 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -215.016078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.016078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.016078 (E_RNA) where: Base-Base interactions energy: -145.778 where: short stacking energy: -74.159 Base-Backbone interact. energy: -0.061 local terms energy: -69.176706 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -18.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -202.458279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.458279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.458279 (E_RNA) where: Base-Base interactions energy: -127.542 where: short stacking energy: -70.340 Base-Backbone interact. energy: -0.000 local terms energy: -74.915687 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -203.518191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.518191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.518191 (E_RNA) where: Base-Base interactions energy: -129.443 where: short stacking energy: -59.653 Base-Backbone interact. energy: -0.003 local terms energy: -74.071460 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -21.266 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: 477 Temperature: 1.150000 Total energy: -192.232099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.232099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.232099 (E_RNA) where: Base-Base interactions energy: -128.152 where: short stacking energy: -64.824 Base-Backbone interact. energy: -0.246 local terms energy: -63.834180 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -82.040354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.040354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.040354 (E_RNA) where: Base-Base interactions energy: -26.737 where: short stacking energy: -25.428 Base-Backbone interact. energy: -0.248 local terms energy: -55.055884 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -12.905 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -4.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -85.532943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.532943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.532943 (E_RNA) where: Base-Base interactions energy: -39.319 where: short stacking energy: -25.298 Base-Backbone interact. energy: -0.059 local terms energy: -46.154265 where: bonds (distance) C4'-P energy: -8.252 bonds (distance) P-C4' energy: -10.564 flat angles C4'-P-C4' energy: -10.672 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -6.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -85.915795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.915795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.915795 (E_RNA) where: Base-Base interactions energy: -23.249 where: short stacking energy: -23.249 Base-Backbone interact. energy: -0.115 local terms energy: -62.552508 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -8.213 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: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -71.172779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.172779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.172779 (E_RNA) where: Base-Base interactions energy: -21.658 where: short stacking energy: -21.658 Base-Backbone interact. energy: -0.044 local terms energy: -49.471483 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -11.235 flat angles P-C4'-P energy: -11.120 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: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -230.323434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.323434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.323434 (E_RNA) where: Base-Base interactions energy: -153.628 where: short stacking energy: -74.703 Base-Backbone interact. energy: -0.007 local terms energy: -76.688415 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -224.711283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.711283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.711283 (E_RNA) where: Base-Base interactions energy: -144.400 where: short stacking energy: -73.167 Base-Backbone interact. energy: -0.081 local terms energy: -80.231128 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -12.766 flat angles P-C4'-P energy: -11.521 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: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -222.685210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.685210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.685210 (E_RNA) where: Base-Base interactions energy: -139.119 where: short stacking energy: -64.630 Base-Backbone interact. energy: -0.161 local terms energy: -83.405192 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -194.814181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.814181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.814181 (E_RNA) where: Base-Base interactions energy: -119.700 where: short stacking energy: -66.332 Base-Backbone interact. energy: 0.275 local terms energy: -75.388936 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -179.006379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.006379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.006379 (E_RNA) where: Base-Base interactions energy: -111.124 where: short stacking energy: -50.939 Base-Backbone interact. energy: -0.376 local terms energy: -67.505953 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -14.964 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: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -145.237240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.237240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.237240 (E_RNA) where: Base-Base interactions energy: -90.616 where: short stacking energy: -43.484 Base-Backbone interact. energy: -0.057 local terms energy: -54.564231 where: bonds (distance) C4'-P energy: -9.814 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -6.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -105.761925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.761925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.761925 (E_RNA) where: Base-Base interactions energy: -45.747 where: short stacking energy: -45.166 Base-Backbone interact. energy: -0.141 local terms energy: -59.873747 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -7.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -93.398544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.398544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.398544 (E_RNA) where: Base-Base interactions energy: -42.080 where: short stacking energy: -38.301 Base-Backbone interact. energy: -0.070 local terms energy: -51.248207 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -77.934066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.934066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.934066 (E_RNA) where: Base-Base interactions energy: -33.041 where: short stacking energy: -16.606 Base-Backbone interact. energy: -0.274 local terms energy: -44.618493 where: bonds (distance) C4'-P energy: -9.843 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -10.056 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -0.583 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: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -71.667181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.667181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.667181 (E_RNA) where: Base-Base interactions energy: -20.951 where: short stacking energy: -20.951 Base-Backbone interact. energy: -0.182 local terms energy: -50.533784 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -11.432 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -6.826 tors. eta vs tors. theta energy: -3.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -232.670077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.670077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.670077 (E_RNA) where: Base-Base interactions energy: -154.561 where: short stacking energy: -74.017 Base-Backbone interact. energy: -0.035 local terms energy: -78.074323 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -223.915354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.915354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.915354 (E_RNA) where: Base-Base interactions energy: -143.608 where: short stacking energy: -69.746 Base-Backbone interact. energy: -0.041 local terms energy: -80.266076 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -213.231794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.231794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.231794 (E_RNA) where: Base-Base interactions energy: -136.171 where: short stacking energy: -68.907 Base-Backbone interact. energy: -0.042 local terms energy: -77.019160 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -19.668 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: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -186.103140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.103140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.103140 (E_RNA) where: Base-Base interactions energy: -114.867 where: short stacking energy: -50.403 Base-Backbone interact. energy: -0.881 local terms energy: -70.355252 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -16.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -201.041405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.041405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.041405 (E_RNA) where: Base-Base interactions energy: -132.894 where: short stacking energy: -54.351 Base-Backbone interact. energy: -0.088 local terms energy: -68.059558 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -103.833511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.833511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.833511 (E_RNA) where: Base-Base interactions energy: -45.786 where: short stacking energy: -44.155 Base-Backbone interact. energy: -0.030 local terms energy: -58.017288 where: bonds (distance) C4'-P energy: -10.849 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -10.198 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: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -95.654515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.654515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.654515 (E_RNA) where: Base-Base interactions energy: -36.111 where: short stacking energy: -33.726 Base-Backbone interact. energy: -0.031 local terms energy: -59.512537 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -8.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -74.405795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.405795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.405795 (E_RNA) where: Base-Base interactions energy: -29.241 where: short stacking energy: -23.255 Base-Backbone interact. energy: 0.930 local terms energy: -46.094577 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -7.421 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -74.938065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.938065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.938065 (E_RNA) where: Base-Base interactions energy: -27.032 where: short stacking energy: -27.478 Base-Backbone interact. energy: -0.002 local terms energy: -47.904385 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -4.595 tors. eta vs tors. theta energy: -1.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -78.735658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.735658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.735658 (E_RNA) where: Base-Base interactions energy: -31.759 where: short stacking energy: -25.738 Base-Backbone interact. energy: -0.073 local terms energy: -46.904016 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -11.787 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -4.607 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -229.234620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.234620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.234620 (E_RNA) where: Base-Base interactions energy: -151.573 where: short stacking energy: -77.138 Base-Backbone interact. energy: -0.001 local terms energy: -77.659915 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -21.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -228.045877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.045877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.045877 (E_RNA) where: Base-Base interactions energy: -144.859 where: short stacking energy: -70.804 Base-Backbone interact. energy: -0.039 local terms energy: -83.147208 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -220.892446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.892446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.892446 (E_RNA) where: Base-Base interactions energy: -138.353 where: short stacking energy: -70.468 Base-Backbone interact. energy: -0.001 local terms energy: -82.538536 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -188.913147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.913147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.913147 (E_RNA) where: Base-Base interactions energy: -117.771 where: short stacking energy: -55.492 Base-Backbone interact. energy: -0.133 local terms energy: -71.008718 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -15.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -208.606243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.606243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.606243 (E_RNA) where: Base-Base interactions energy: -141.823 where: short stacking energy: -68.475 Base-Backbone interact. energy: -0.140 local terms energy: -66.642437 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -9.400 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -22.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -94.908433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.908433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.908433 (E_RNA) where: Base-Base interactions energy: -41.544 where: short stacking energy: -32.348 Base-Backbone interact. energy: 1.258 local terms energy: -54.622420 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: -1.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -92.867561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.867561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.867561 (E_RNA) where: Base-Base interactions energy: -36.408 where: short stacking energy: -33.244 Base-Backbone interact. energy: -0.111 local terms energy: -56.349058 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -5.155 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -85.971873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.971873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.971873 (E_RNA) where: Base-Base interactions energy: -38.388 where: short stacking energy: -14.160 Base-Backbone interact. energy: -0.238 local terms energy: -47.345438 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: 1.216 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: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -91.020756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.020756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.020756 (E_RNA) where: Base-Base interactions energy: -43.675 where: short stacking energy: -28.913 Base-Backbone interact. energy: -0.214 local terms energy: -47.131926 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -8.748 flat angles P-C4'-P energy: -5.615 tors. eta vs tors. theta energy: -4.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -79.324721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.324721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.324721 (E_RNA) where: Base-Base interactions energy: -31.318 where: short stacking energy: -21.438 Base-Backbone interact. energy: -0.066 local terms energy: -47.940222 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -3.253 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: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -231.443611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.443611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.443611 (E_RNA) where: Base-Base interactions energy: -147.380 where: short stacking energy: -72.654 Base-Backbone interact. energy: -0.003 local terms energy: -84.060428 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -24.319 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: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -222.765751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.765751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.765751 (E_RNA) where: Base-Base interactions energy: -143.669 where: short stacking energy: -70.845 Base-Backbone interact. energy: -0.026 local terms energy: -79.070414 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -21.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -218.813669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.813669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.813669 (E_RNA) where: Base-Base interactions energy: -137.721 where: short stacking energy: -62.750 Base-Backbone interact. energy: -0.015 local terms energy: -81.077808 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -20.228 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: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -212.278551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.278551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.278551 (E_RNA) where: Base-Base interactions energy: -147.431 where: short stacking energy: -66.590 Base-Backbone interact. energy: -0.014 local terms energy: -64.834012 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -10.947 flat angles P-C4'-P energy: -4.884 tors. eta vs tors. theta energy: -17.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -182.344070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.344070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.344070 (E_RNA) where: Base-Base interactions energy: -117.414 where: short stacking energy: -67.269 Base-Backbone interact. energy: -0.011 local terms energy: -64.918901 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -15.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -100.651681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.651681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.651681 (E_RNA) where: Base-Base interactions energy: -34.397 where: short stacking energy: -30.221 Base-Backbone interact. energy: -0.022 local terms energy: -66.232490 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -7.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -91.326227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.326227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.326227 (E_RNA) where: Base-Base interactions energy: -34.162 where: short stacking energy: -25.819 Base-Backbone interact. energy: -0.199 local terms energy: -56.964945 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -93.231951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.231951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.231951 (E_RNA) where: Base-Base interactions energy: -42.963 where: short stacking energy: -18.398 Base-Backbone interact. energy: -0.426 local terms energy: -49.842603 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: 1.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -79.281663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.281663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.281663 (E_RNA) where: Base-Base interactions energy: -28.555 where: short stacking energy: -18.559 Base-Backbone interact. energy: -0.475 local terms energy: -50.252115 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -8.647 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -1.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -89.686485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.686485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.686485 (E_RNA) where: Base-Base interactions energy: -31.162 where: short stacking energy: -30.259 Base-Backbone interact. energy: -0.346 local terms energy: -58.178143 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -218.687813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.687813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.687813 (E_RNA) where: Base-Base interactions energy: -142.647 where: short stacking energy: -76.236 Base-Backbone interact. energy: -0.667 local terms energy: -75.374534 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -18.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -216.909473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.909473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.909473 (E_RNA) where: Base-Base interactions energy: -140.824 where: short stacking energy: -63.145 Base-Backbone interact. energy: -0.012 local terms energy: -76.073507 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -219.904532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.904532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.904532 (E_RNA) where: Base-Base interactions energy: -138.589 where: short stacking energy: -64.630 Base-Backbone interact. energy: -0.041 local terms energy: -81.273935 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -21.877 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: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -213.334810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.334810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.334810 (E_RNA) where: Base-Base interactions energy: -132.934 where: short stacking energy: -69.692 Base-Backbone interact. energy: -0.028 local terms energy: -80.372181 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -182.678733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.678733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.678733 (E_RNA) where: Base-Base interactions energy: -114.107 where: short stacking energy: -54.919 Base-Backbone interact. energy: -0.006 local terms energy: -68.565067 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -15.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -90.063947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.063947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.063947 (E_RNA) where: Base-Base interactions energy: -32.618 where: short stacking energy: -29.408 Base-Backbone interact. energy: 0.145 local terms energy: -57.590919 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -9.954 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -10.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -82.348141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.348141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.348141 (E_RNA) where: Base-Base interactions energy: -38.272 where: short stacking energy: -38.272 Base-Backbone interact. energy: -0.067 local terms energy: -44.009194 where: bonds (distance) C4'-P energy: -8.541 bonds (distance) P-C4' energy: -11.064 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -4.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -77.795300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.795300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.795300 (E_RNA) where: Base-Base interactions energy: -25.679 where: short stacking energy: -21.854 Base-Backbone interact. energy: 0.148 local terms energy: -52.264310 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -0.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -109.249303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.249303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.249303 (E_RNA) where: Base-Base interactions energy: -51.576 where: short stacking energy: -28.283 Base-Backbone interact. energy: -0.136 local terms energy: -57.537152 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -8.113 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: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -70.865750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.865750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.865750 (E_RNA) where: Base-Base interactions energy: -25.432 where: short stacking energy: -16.199 Base-Backbone interact. energy: -0.207 local terms energy: -45.226850 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: 2.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -203.231389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.231389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.231389 (E_RNA) where: Base-Base interactions energy: -121.212 where: short stacking energy: -59.819 Base-Backbone interact. energy: -0.054 local terms energy: -81.964594 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -217.733693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.733693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.733693 (E_RNA) where: Base-Base interactions energy: -139.685 where: short stacking energy: -68.974 Base-Backbone interact. energy: -1.881 local terms energy: -76.167528 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -20.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -221.342212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.342212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.342212 (E_RNA) where: Base-Base interactions energy: -139.549 where: short stacking energy: -69.202 Base-Backbone interact. energy: -0.001 local terms energy: -81.791913 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -210.382389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.382389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.382389 (E_RNA) where: Base-Base interactions energy: -137.662 where: short stacking energy: -66.300 Base-Backbone interact. energy: -0.002 local terms energy: -72.718473 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -19.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -180.032996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.032996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.032996 (E_RNA) where: Base-Base interactions energy: -113.992 where: short stacking energy: -60.055 Base-Backbone interact. energy: -0.585 local terms energy: -65.455811 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -11.534 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -15.871 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: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -82.091606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.091606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.091606 (E_RNA) where: Base-Base interactions energy: -25.737 where: short stacking energy: -16.051 Base-Backbone interact. energy: -0.033 local terms energy: -56.321253 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -80.728031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.728031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.728031 (E_RNA) where: Base-Base interactions energy: -22.515 where: short stacking energy: -23.015 Base-Backbone interact. energy: -0.873 local terms energy: -57.339468 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -1.881 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: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -77.406611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.406611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.406611 (E_RNA) where: Base-Base interactions energy: -26.108 where: short stacking energy: -26.055 Base-Backbone interact. energy: 0.408 local terms energy: -51.705836 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -12.974 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -4.634 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: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -72.315682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.315682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.315682 (E_RNA) where: Base-Base interactions energy: -22.631 where: short stacking energy: -17.223 Base-Backbone interact. energy: -0.534 local terms energy: -49.150158 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: -2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -75.696375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.696375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.696375 (E_RNA) where: Base-Base interactions energy: -30.610 where: short stacking energy: -23.664 Base-Backbone interact. energy: -0.100 local terms energy: -44.986363 where: bonds (distance) C4'-P energy: -11.295 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -4.278 tors. eta vs tors. theta energy: 0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -231.979250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.979250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.979250 (E_RNA) where: Base-Base interactions energy: -153.672 where: short stacking energy: -74.919 Base-Backbone interact. energy: -0.000 local terms energy: -78.307311 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -221.595686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.595686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.595686 (E_RNA) where: Base-Base interactions energy: -143.345 where: short stacking energy: -71.980 Base-Backbone interact. energy: -0.003 local terms energy: -78.248051 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -11.749 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: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -219.758464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.758464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.758464 (E_RNA) where: Base-Base interactions energy: -145.801 where: short stacking energy: -65.589 Base-Backbone interact. energy: -0.048 local terms energy: -73.909484 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -19.084 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: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -219.240552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.240552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.240552 (E_RNA) where: Base-Base interactions energy: -147.546 where: short stacking energy: -74.630 Base-Backbone interact. energy: -0.001 local terms energy: -71.693600 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -22.436 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: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -193.473945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.473945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.473945 (E_RNA) where: Base-Base interactions energy: -127.070 where: short stacking energy: -68.129 Base-Backbone interact. energy: -0.285 local terms energy: -66.118307 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -5.074 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -93.558689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.558689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.558689 (E_RNA) where: Base-Base interactions energy: -39.775 where: short stacking energy: -15.297 Base-Backbone interact. energy: 0.339 local terms energy: -54.122131 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -2.982 tors. eta vs tors. theta energy: -2.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -101.624181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.624181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.624181 (E_RNA) where: Base-Base interactions energy: -47.063 where: short stacking energy: -28.652 Base-Backbone interact. energy: -0.095 local terms energy: -54.466179 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -6.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -81.226230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.226230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.226230 (E_RNA) where: Base-Base interactions energy: -23.100 where: short stacking energy: -21.961 Base-Backbone interact. energy: -0.122 local terms energy: -58.004059 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -11.375 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -6.608 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: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -80.535967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.535967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.535967 (E_RNA) where: Base-Base interactions energy: -31.507 where: short stacking energy: -31.507 Base-Backbone interact. energy: -0.095 local terms energy: -48.934069 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -11.735 flat angles P-C4'-P energy: -3.642 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -73.650123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.650123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.650123 (E_RNA) where: Base-Base interactions energy: -34.058 where: short stacking energy: -34.058 Base-Backbone interact. energy: -0.377 local terms energy: -39.215402 where: bonds (distance) C4'-P energy: -9.527 bonds (distance) P-C4' energy: -9.924 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -3.516 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -229.297611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.297611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.297611 (E_RNA) where: Base-Base interactions energy: -150.951 where: short stacking energy: -69.214 Base-Backbone interact. energy: -0.001 local terms energy: -78.345437 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -17.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -220.827676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.827676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.827676 (E_RNA) where: Base-Base interactions energy: -142.858 where: short stacking energy: -69.875 Base-Backbone interact. energy: -0.001 local terms energy: -77.968517 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -215.793935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.793935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.793935 (E_RNA) where: Base-Base interactions energy: -137.491 where: short stacking energy: -70.348 Base-Backbone interact. energy: -0.505 local terms energy: -77.797750 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -209.955265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.955265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.955265 (E_RNA) where: Base-Base interactions energy: -136.663 where: short stacking energy: -61.377 Base-Backbone interact. energy: -0.013 local terms energy: -73.279171 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -15.744 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: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -188.950250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.950250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.950250 (E_RNA) where: Base-Base interactions energy: -121.927 where: short stacking energy: -61.094 Base-Backbone interact. energy: -0.583 local terms energy: -66.440277 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -10.378 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -18.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -98.069719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.069719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.069719 (E_RNA) where: Base-Base interactions energy: -40.574 where: short stacking energy: -40.574 Base-Backbone interact. energy: 0.484 local terms energy: -57.979326 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -8.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -101.109469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.109469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.109469 (E_RNA) where: Base-Base interactions energy: -47.724 where: short stacking energy: -33.877 Base-Backbone interact. energy: -0.005 local terms energy: -53.381091 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -12.092 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -6.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -74.882506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.882506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.882506 (E_RNA) where: Base-Base interactions energy: -26.196 where: short stacking energy: -23.642 Base-Backbone interact. energy: -0.167 local terms energy: -48.520270 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -3.807 tors. eta vs tors. theta energy: -0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -93.331697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.331697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.331697 (E_RNA) where: Base-Base interactions energy: -39.618 where: short stacking energy: -35.445 Base-Backbone interact. energy: -0.341 local terms energy: -53.372956 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -5.503 tors. eta vs tors. theta energy: -6.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -76.558854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.558854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.558854 (E_RNA) where: Base-Base interactions energy: -27.888 where: short stacking energy: -19.321 Base-Backbone interact. energy: -0.137 local terms energy: -48.533051 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -9.503 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: 0.279 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: 486 Temperature: 0.900000 Total energy: -225.263351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.263351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.263351 (E_RNA) where: Base-Base interactions energy: -145.465 where: short stacking energy: -74.571 Base-Backbone interact. energy: -0.005 local terms energy: -79.793390 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -225.487233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.487233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.487233 (E_RNA) where: Base-Base interactions energy: -144.670 where: short stacking energy: -74.895 Base-Backbone interact. energy: -0.009 local terms energy: -80.808295 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -20.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -223.373021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.373021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.373021 (E_RNA) where: Base-Base interactions energy: -150.491 where: short stacking energy: -73.606 Base-Backbone interact. energy: -0.005 local terms energy: -72.877454 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -194.511984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.511984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.511984 (E_RNA) where: Base-Base interactions energy: -126.160 where: short stacking energy: -50.762 Base-Backbone interact. energy: -0.757 local terms energy: -67.594767 where: bonds (distance) C4'-P energy: -10.957 bonds (distance) P-C4' energy: -11.187 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -19.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -183.340347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.340347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.340347 (E_RNA) where: Base-Base interactions energy: -114.965 where: short stacking energy: -51.685 Base-Backbone interact. energy: -0.141 local terms energy: -68.234740 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -15.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -132.092034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.092034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.092034 (E_RNA) where: Base-Base interactions energy: -72.586 where: short stacking energy: -52.743 Base-Backbone interact. energy: -0.001 local terms energy: -59.504978 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -6.503 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -12.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -97.994243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.994243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.994243 (E_RNA) where: Base-Base interactions energy: -41.606 where: short stacking energy: -38.475 Base-Backbone interact. energy: -0.041 local terms energy: -56.347738 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -7.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -92.609519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.609519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.609519 (E_RNA) where: Base-Base interactions energy: -48.725 where: short stacking energy: -24.003 Base-Backbone interact. energy: -0.132 local terms energy: -43.752222 where: bonds (distance) C4'-P energy: -10.572 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -2.276 tors. eta vs tors. theta energy: -1.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -77.976424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.976424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.976424 (E_RNA) where: Base-Base interactions energy: -29.084 where: short stacking energy: -20.572 Base-Backbone interact. energy: -1.345 local terms energy: -47.547625 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -9.350 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: 0.414 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: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -73.167938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.167938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.167938 (E_RNA) where: Base-Base interactions energy: -21.093 where: short stacking energy: -21.093 Base-Backbone interact. energy: -0.047 local terms energy: -52.028082 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -10.368 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -231.847522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.847522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.847522 (E_RNA) where: Base-Base interactions energy: -149.917 where: short stacking energy: -75.164 Base-Backbone interact. energy: -0.014 local terms energy: -81.916766 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -20.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -225.372607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.372607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.372607 (E_RNA) where: Base-Base interactions energy: -143.750 where: short stacking energy: -70.802 Base-Backbone interact. energy: -0.003 local terms energy: -81.620561 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -215.059781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.059781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.059781 (E_RNA) where: Base-Base interactions energy: -144.728 where: short stacking energy: -67.934 Base-Backbone interact. energy: -0.001 local terms energy: -70.331494 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -6.045 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -190.884266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.884266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.884266 (E_RNA) where: Base-Base interactions energy: -130.004 where: short stacking energy: -60.645 Base-Backbone interact. energy: -0.081 local terms energy: -60.798696 where: bonds (distance) C4'-P energy: -6.849 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -12.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -207.890805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.890805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.890805 (E_RNA) where: Base-Base interactions energy: -130.222 where: short stacking energy: -62.512 Base-Backbone interact. energy: -0.080 local terms energy: -77.589048 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -20.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -89.039355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.039355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.039355 (E_RNA) where: Base-Base interactions energy: -37.023 where: short stacking energy: -24.406 Base-Backbone interact. energy: -1.816 local terms energy: -50.199850 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -2.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -102.039402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.039402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.039402 (E_RNA) where: Base-Base interactions energy: -53.187 where: short stacking energy: -24.053 Base-Backbone interact. energy: -0.380 local terms energy: -48.472122 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -9.914 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: 0.498 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: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -96.250335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.250335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.250335 (E_RNA) where: Base-Base interactions energy: -45.134 where: short stacking energy: -29.872 Base-Backbone interact. energy: -0.894 local terms energy: -50.222816 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -5.655 tors. eta vs tors. theta energy: -1.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -85.331628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.331628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.331628 (E_RNA) where: Base-Base interactions energy: -29.787 where: short stacking energy: -29.694 Base-Backbone interact. energy: -0.253 local terms energy: -55.291575 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: -6.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -76.214327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.214327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.214327 (E_RNA) where: Base-Base interactions energy: -30.357 where: short stacking energy: -30.357 Base-Backbone interact. energy: -0.222 local terms energy: -45.635197 where: bonds (distance) C4'-P energy: -4.407 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -225.281134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.281134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.281134 (E_RNA) where: Base-Base interactions energy: -141.523 where: short stacking energy: -69.718 Base-Backbone interact. energy: -0.002 local terms energy: -83.756921 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -229.700802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.700802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.700802 (E_RNA) where: Base-Base interactions energy: -150.668 where: short stacking energy: -75.421 Base-Backbone interact. energy: -0.243 local terms energy: -78.789995 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -205.728036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.728036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.728036 (E_RNA) where: Base-Base interactions energy: -133.238 where: short stacking energy: -69.050 Base-Backbone interact. energy: -0.029 local terms energy: -72.461141 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -15.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -204.454877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.454877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.454877 (E_RNA) where: Base-Base interactions energy: -132.757 where: short stacking energy: -67.942 Base-Backbone interact. energy: -0.039 local terms energy: -71.658740 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -19.935 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: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -205.066587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.066587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.066587 (E_RNA) where: Base-Base interactions energy: -134.383 where: short stacking energy: -65.155 Base-Backbone interact. energy: -0.000 local terms energy: -70.683281 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -16.310 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: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -102.868212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.868212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.868212 (E_RNA) where: Base-Base interactions energy: -45.088 where: short stacking energy: -36.354 Base-Backbone interact. energy: 0.584 local terms energy: -58.363592 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -12.041 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -5.334 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: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -93.695541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.695541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.695541 (E_RNA) where: Base-Base interactions energy: -38.566 where: short stacking energy: -28.111 Base-Backbone interact. energy: 0.081 local terms energy: -55.210507 where: bonds (distance) C4'-P energy: -9.242 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -3.704 tors. eta vs tors. theta energy: -8.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -86.393628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.393628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.393628 (E_RNA) where: Base-Base interactions energy: -36.360 where: short stacking energy: -25.873 Base-Backbone interact. energy: -0.670 local terms energy: -49.363774 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -6.291 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -8.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -77.395944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.395944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.395944 (E_RNA) where: Base-Base interactions energy: -31.940 where: short stacking energy: -19.023 Base-Backbone interact. energy: -0.383 local terms energy: -45.073702 where: bonds (distance) C4'-P energy: -10.680 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -6.123 tors. eta vs tors. theta energy: 0.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -84.320203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.320203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.320203 (E_RNA) where: Base-Base interactions energy: -33.959 where: short stacking energy: -25.021 Base-Backbone interact. energy: 2.881 local terms energy: -53.241387 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -10.369 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -4.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -220.445076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.445076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.445076 (E_RNA) where: Base-Base interactions energy: -147.689 where: short stacking energy: -71.419 Base-Backbone interact. energy: -0.001 local terms energy: -72.754648 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -4.499 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -219.726709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.726709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.726709 (E_RNA) where: Base-Base interactions energy: -139.832 where: short stacking energy: -62.062 Base-Backbone interact. energy: -0.394 local terms energy: -79.500354 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -20.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -217.792856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.792856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.792856 (E_RNA) where: Base-Base interactions energy: -151.347 where: short stacking energy: -69.517 Base-Backbone interact. energy: -0.003 local terms energy: -66.443699 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -10.555 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -217.619851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.619851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.619851 (E_RNA) where: Base-Base interactions energy: -145.363 where: short stacking energy: -68.704 Base-Backbone interact. energy: -0.005 local terms energy: -72.252688 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -19.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -195.153807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.153807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.153807 (E_RNA) where: Base-Base interactions energy: -121.730 where: short stacking energy: -58.568 Base-Backbone interact. energy: -0.006 local terms energy: -73.418101 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -13.431 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: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -106.564684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.564684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.564684 (E_RNA) where: Base-Base interactions energy: -43.793 where: short stacking energy: -40.457 Base-Backbone interact. energy: -0.827 local terms energy: -61.945397 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -9.738 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -11.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -86.545284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.545284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.545284 (E_RNA) where: Base-Base interactions energy: -33.865 where: short stacking energy: -32.407 Base-Backbone interact. energy: -0.169 local terms energy: -52.510795 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -1.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -89.015816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.015816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.015816 (E_RNA) where: Base-Base interactions energy: -36.488 where: short stacking energy: -27.832 Base-Backbone interact. energy: -0.233 local terms energy: -52.294078 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -3.513 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: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -85.468795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.468795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.468795 (E_RNA) where: Base-Base interactions energy: -31.453 where: short stacking energy: -31.349 Base-Backbone interact. energy: 0.145 local terms energy: -54.159858 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -11.213 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -3.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -68.657273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.657273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.657273 (E_RNA) where: Base-Base interactions energy: -23.080 where: short stacking energy: -21.466 Base-Backbone interact. energy: 0.678 local terms energy: -46.255040 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -11.442 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: 3.236 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: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -225.330080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.330080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.330080 (E_RNA) where: Base-Base interactions energy: -148.402 where: short stacking energy: -74.877 Base-Backbone interact. energy: -0.041 local terms energy: -76.886793 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -22.883 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: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -229.349854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.349854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.349854 (E_RNA) where: Base-Base interactions energy: -151.542 where: short stacking energy: -75.587 Base-Backbone interact. energy: -0.012 local terms energy: -77.795473 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -214.310893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.310893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.310893 (E_RNA) where: Base-Base interactions energy: -137.582 where: short stacking energy: -66.130 Base-Backbone interact. energy: -0.011 local terms energy: -76.717498 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -19.093 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: 490 Temperature: 1.050000 Total energy: -215.187914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.187914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.187914 (E_RNA) where: Base-Base interactions energy: -143.433 where: short stacking energy: -69.056 Base-Backbone interact. energy: -0.552 local terms energy: -71.202770 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -210.130909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.130909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.130909 (E_RNA) where: Base-Base interactions energy: -140.527 where: short stacking energy: -60.751 Base-Backbone interact. energy: -0.675 local terms energy: -68.929168 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -10.536 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -21.307 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: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -98.453018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.453018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.453018 (E_RNA) where: Base-Base interactions energy: -45.722 where: short stacking energy: -45.722 Base-Backbone interact. energy: -0.043 local terms energy: -52.687521 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -11.500 flat angles C4'-P-C4' energy: -11.735 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -5.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -91.005972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.005972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.005972 (E_RNA) where: Base-Base interactions energy: -36.003 where: short stacking energy: -28.788 Base-Backbone interact. energy: -0.112 local terms energy: -54.890317 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -4.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -75.094013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.094013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.094013 (E_RNA) where: Base-Base interactions energy: -21.441 where: short stacking energy: -20.918 Base-Backbone interact. energy: -0.302 local terms energy: -53.351534 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -2.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -85.198835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.198835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.198835 (E_RNA) where: Base-Base interactions energy: -42.798 where: short stacking energy: -22.702 Base-Backbone interact. energy: -0.600 local terms energy: -41.801005 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -7.999 flat angles P-C4'-P energy: -6.209 tors. eta vs tors. theta energy: -2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -77.048265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.048265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.048265 (E_RNA) where: Base-Base interactions energy: -29.441 where: short stacking energy: -21.907 Base-Backbone interact. energy: 1.306 local terms energy: -48.913375 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -11.803 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: 0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -222.274125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.274125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.274125 (E_RNA) where: Base-Base interactions energy: -142.648 where: short stacking energy: -75.598 Base-Backbone interact. energy: -0.000 local terms energy: -79.625657 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -218.810598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.810598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.810598 (E_RNA) where: Base-Base interactions energy: -142.724 where: short stacking energy: -69.161 Base-Backbone interact. energy: -0.263 local terms energy: -75.822736 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -9.446 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: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -212.755574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.755574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.755574 (E_RNA) where: Base-Base interactions energy: -138.786 where: short stacking energy: -67.541 Base-Backbone interact. energy: 0.113 local terms energy: -74.082507 where: bonds (distance) C4'-P energy: -9.628 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -20.148 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: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -224.658074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.658074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.658074 (E_RNA) where: Base-Base interactions energy: -149.463 where: short stacking energy: -70.038 Base-Backbone interact. energy: -0.237 local terms energy: -74.958261 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -222.370549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.370549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.370549 (E_RNA) where: Base-Base interactions energy: -138.079 where: short stacking energy: -70.714 Base-Backbone interact. energy: -0.001 local terms energy: -84.290531 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -22.378 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: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -106.059496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.059496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.059496 (E_RNA) where: Base-Base interactions energy: -46.007 where: short stacking energy: -41.256 Base-Backbone interact. energy: -0.109 local terms energy: -59.943165 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -11.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -98.506545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.506545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.506545 (E_RNA) where: Base-Base interactions energy: -48.519 where: short stacking energy: -27.925 Base-Backbone interact. energy: -0.616 local terms energy: -49.371684 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -7.984 flat angles P-C4'-P energy: -2.698 tors. eta vs tors. theta energy: -8.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -93.734589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.734589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.734589 (E_RNA) where: Base-Base interactions energy: -38.399 where: short stacking energy: -20.762 Base-Backbone interact. energy: -0.976 local terms energy: -54.359212 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -9.833 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: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -79.618837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.618837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.618837 (E_RNA) where: Base-Base interactions energy: -28.264 where: short stacking energy: -28.093 Base-Backbone interact. energy: -0.199 local terms energy: -51.155451 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -12.055 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -5.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -73.502888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.502888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.502888 (E_RNA) where: Base-Base interactions energy: -31.097 where: short stacking energy: -18.785 Base-Backbone interact. energy: -0.192 local terms energy: -42.214304 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -12.314 flat angles P-C4'-P energy: -3.920 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: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -222.504216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.504216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.504216 (E_RNA) where: Base-Base interactions energy: -143.947 where: short stacking energy: -75.229 Base-Backbone interact. energy: 0.511 local terms energy: -79.067511 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -21.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -229.206842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.206842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.206842 (E_RNA) where: Base-Base interactions energy: -153.138 where: short stacking energy: -69.762 Base-Backbone interact. energy: -0.755 local terms energy: -75.313922 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -20.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -220.841861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.841861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.841861 (E_RNA) where: Base-Base interactions energy: -144.493 where: short stacking energy: -70.982 Base-Backbone interact. energy: -0.012 local terms energy: -76.336907 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -20.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -214.229380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.229380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.229380 (E_RNA) where: Base-Base interactions energy: -143.042 where: short stacking energy: -70.549 Base-Backbone interact. energy: -0.052 local terms energy: -71.135571 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -209.002759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.002759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.002759 (E_RNA) where: Base-Base interactions energy: -141.821 where: short stacking energy: -69.943 Base-Backbone interact. energy: -0.017 local terms energy: -67.164509 where: bonds (distance) C4'-P energy: -10.569 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -92.132045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.132045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.132045 (E_RNA) where: Base-Base interactions energy: -31.970 where: short stacking energy: -31.970 Base-Backbone interact. energy: -0.013 local terms energy: -60.149314 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -5.655 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: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -97.299401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.299401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.299401 (E_RNA) where: Base-Base interactions energy: -51.950 where: short stacking energy: -30.158 Base-Backbone interact. energy: -0.556 local terms energy: -44.793492 where: bonds (distance) C4'-P energy: -9.273 bonds (distance) P-C4' energy: -11.372 flat angles C4'-P-C4' energy: -9.647 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -86.920468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.920468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.920468 (E_RNA) where: Base-Base interactions energy: -41.454 where: short stacking energy: -29.938 Base-Backbone interact. energy: -0.275 local terms energy: -45.190702 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -3.929 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -5.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -80.416374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.416374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.416374 (E_RNA) where: Base-Base interactions energy: -36.178 where: short stacking energy: -28.985 Base-Backbone interact. energy: 1.176 local terms energy: -45.413930 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: 3.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -74.878005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.878005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.878005 (E_RNA) where: Base-Base interactions energy: -28.118 where: short stacking energy: -28.118 Base-Backbone interact. energy: 1.759 local terms energy: -48.518736 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -10.264 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -5.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -221.325547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.325547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.325547 (E_RNA) where: Base-Base interactions energy: -145.742 where: short stacking energy: -74.508 Base-Backbone interact. energy: -0.026 local terms energy: -75.557570 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -219.460198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.460198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.460198 (E_RNA) where: Base-Base interactions energy: -139.546 where: short stacking energy: -73.725 Base-Backbone interact. energy: -0.002 local terms energy: -79.912770 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -10.932 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: 3, replica: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -213.057110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.057110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.057110 (E_RNA) where: Base-Base interactions energy: -141.003 where: short stacking energy: -58.004 Base-Backbone interact. energy: -0.253 local terms energy: -71.801650 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -16.565 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: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -226.450956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.450956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.450956 (E_RNA) where: Base-Base interactions energy: -142.974 where: short stacking energy: -73.702 Base-Backbone interact. energy: -0.036 local terms energy: -83.440799 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -21.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -176.455448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.455448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.455448 (E_RNA) where: Base-Base interactions energy: -105.383 where: short stacking energy: -51.898 Base-Backbone interact. energy: -0.257 local terms energy: -70.815638 where: bonds (distance) C4'-P energy: -10.525 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -15.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -138.343230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.343230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.343230 (E_RNA) where: Base-Base interactions energy: -72.871 where: short stacking energy: -42.140 Base-Backbone interact. energy: -0.224 local terms energy: -65.247579 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -8.926 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -14.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -86.258248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.258248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.258248 (E_RNA) where: Base-Base interactions energy: -36.872 where: short stacking energy: -36.160 Base-Backbone interact. energy: -1.045 local terms energy: -48.341156 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -12.372 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -5.416 tors. eta vs tors. theta energy: -3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -80.421444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.421444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.421444 (E_RNA) where: Base-Base interactions energy: -31.112 where: short stacking energy: -16.313 Base-Backbone interact. energy: -0.426 local terms energy: -48.883702 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -12.168 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: 2.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -79.753825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.753825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.753825 (E_RNA) where: Base-Base interactions energy: -39.451 where: short stacking energy: -33.872 Base-Backbone interact. energy: -0.285 local terms energy: -40.018208 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -8.983 flat angles P-C4'-P energy: -4.138 tors. eta vs tors. theta energy: -1.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -80.976667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.976667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.976667 (E_RNA) where: Base-Base interactions energy: -29.153 where: short stacking energy: -29.153 Base-Backbone interact. energy: 0.339 local terms energy: -52.162507 where: bonds (distance) C4'-P energy: -11.052 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -11.119 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -1.971 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: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -223.494727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.494727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.494727 (E_RNA) where: Base-Base interactions energy: -145.711 where: short stacking energy: -68.616 Base-Backbone interact. energy: -0.003 local terms energy: -77.781276 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -20.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -223.184256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.184256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.184256 (E_RNA) where: Base-Base interactions energy: -142.312 where: short stacking energy: -71.951 Base-Backbone interact. energy: -0.003 local terms energy: -80.869752 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -10.272 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: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -224.726212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.726212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.726212 (E_RNA) where: Base-Base interactions energy: -143.445 where: short stacking energy: -61.555 Base-Backbone interact. energy: -0.040 local terms energy: -81.241508 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -197.546970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.546970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.546970 (E_RNA) where: Base-Base interactions energy: -124.856 where: short stacking energy: -65.432 Base-Backbone interact. energy: -0.003 local terms energy: -72.688202 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -148.737648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.737648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.737648 (E_RNA) where: Base-Base interactions energy: -86.423 where: short stacking energy: -51.031 Base-Backbone interact. energy: -0.126 local terms energy: -62.188995 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -11.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -182.804391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.804391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.804391 (E_RNA) where: Base-Base interactions energy: -112.399 where: short stacking energy: -50.287 Base-Backbone interact. energy: 1.598 local terms energy: -72.003264 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -99.200443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.200443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.200443 (E_RNA) where: Base-Base interactions energy: -53.117 where: short stacking energy: -44.530 Base-Backbone interact. energy: -0.008 local terms energy: -46.074547 where: bonds (distance) C4'-P energy: -9.984 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -7.770 flat angles P-C4'-P energy: -1.581 tors. eta vs tors. theta energy: -12.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -84.220491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.220491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.220491 (E_RNA) where: Base-Base interactions energy: -28.330 where: short stacking energy: -21.247 Base-Backbone interact. energy: -0.020 local terms energy: -55.871130 where: bonds (distance) C4'-P energy: -10.333 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -86.082666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.082666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.082666 (E_RNA) where: Base-Base interactions energy: -33.916 where: short stacking energy: -33.916 Base-Backbone interact. energy: 0.915 local terms energy: -53.081601 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -6.288 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -77.334984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.334984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.334984 (E_RNA) where: Base-Base interactions energy: -31.315 where: short stacking energy: -31.315 Base-Backbone interact. energy: -0.134 local terms energy: -45.886043 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -11.327 flat angles C4'-P-C4' energy: -7.028 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -7.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -219.611073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.611073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.611073 (E_RNA) where: Base-Base interactions energy: -137.635 where: short stacking energy: -68.343 Base-Backbone interact. energy: -0.002 local terms energy: -81.973562 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -19.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -229.077141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.077141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.077141 (E_RNA) where: Base-Base interactions energy: -146.224 where: short stacking energy: -74.982 Base-Backbone interact. energy: -0.007 local terms energy: -82.846765 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -21.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -214.875204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.875204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.875204 (E_RNA) where: Base-Base interactions energy: -138.354 where: short stacking energy: -66.775 Base-Backbone interact. energy: -0.003 local terms energy: -76.517417 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -12.695 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: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -192.028830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.028830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.028830 (E_RNA) where: Base-Base interactions energy: -124.915 where: short stacking energy: -54.103 Base-Backbone interact. energy: -0.321 local terms energy: -66.793426 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -11.799 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -15.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -148.478518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.478518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.478518 (E_RNA) where: Base-Base interactions energy: -82.611 where: short stacking energy: -59.035 Base-Backbone interact. energy: -0.005 local terms energy: -65.862482 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -10.771 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -15.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -155.605266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.605266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.605266 (E_RNA) where: Base-Base interactions energy: -92.361 where: short stacking energy: -50.679 Base-Backbone interact. energy: -0.000 local terms energy: -63.244202 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -10.995 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -13.302 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: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -100.523652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.523652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.523652 (E_RNA) where: Base-Base interactions energy: -43.261 where: short stacking energy: -34.901 Base-Backbone interact. energy: -0.080 local terms energy: -57.182323 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -5.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -105.934290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.934290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.934290 (E_RNA) where: Base-Base interactions energy: -57.710 where: short stacking energy: -28.729 Base-Backbone interact. energy: 1.101 local terms energy: -49.325137 where: bonds (distance) C4'-P energy: -9.784 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -2.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -91.292187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.292187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.292187 (E_RNA) where: Base-Base interactions energy: -30.263 where: short stacking energy: -30.263 Base-Backbone interact. energy: -0.031 local terms energy: -60.998499 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -5.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -77.704251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.704251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.704251 (E_RNA) where: Base-Base interactions energy: -31.313 where: short stacking energy: -20.265 Base-Backbone interact. energy: 0.318 local terms energy: -46.708400 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -8.598 flat angles P-C4'-P energy: -5.154 tors. eta vs tors. theta energy: -2.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -226.156506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.156506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.156506 (E_RNA) where: Base-Base interactions energy: -147.471 where: short stacking energy: -70.739 Base-Backbone interact. energy: -0.001 local terms energy: -78.684228 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -12.446 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: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -221.963197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.963197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.963197 (E_RNA) where: Base-Base interactions energy: -139.276 where: short stacking energy: -66.404 Base-Backbone interact. energy: -0.003 local terms energy: -82.684138 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -216.490753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.490753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.490753 (E_RNA) where: Base-Base interactions energy: -140.047 where: short stacking energy: -64.693 Base-Backbone interact. energy: -0.045 local terms energy: -76.398609 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -185.824163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.824163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.824163 (E_RNA) where: Base-Base interactions energy: -121.746 where: short stacking energy: -53.038 Base-Backbone interact. energy: -1.522 local terms energy: -62.555702 where: bonds (distance) C4'-P energy: -8.661 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -15.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -152.140382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.140382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.140382 (E_RNA) where: Base-Base interactions energy: -88.433 where: short stacking energy: -39.623 Base-Backbone interact. energy: 0.820 local terms energy: -64.527523 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -6.930 tors. eta vs tors. theta energy: -8.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -183.231638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.231638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.231638 (E_RNA) where: Base-Base interactions energy: -114.303 where: short stacking energy: -50.912 Base-Backbone interact. energy: -0.166 local terms energy: -68.761901 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -16.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -91.360260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.360260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.360260 (E_RNA) where: Base-Base interactions energy: -37.777 where: short stacking energy: -24.816 Base-Backbone interact. energy: -0.478 local terms energy: -53.105488 where: bonds (distance) C4'-P energy: -10.236 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -12.188 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -2.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -91.482738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.482738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.482738 (E_RNA) where: Base-Base interactions energy: -44.635 where: short stacking energy: -43.263 Base-Backbone interact. energy: -0.014 local terms energy: -46.833300 where: bonds (distance) C4'-P energy: -8.389 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -5.384 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: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -76.769584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.769584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.769584 (E_RNA) where: Base-Base interactions energy: -34.301 where: short stacking energy: -28.247 Base-Backbone interact. energy: -0.225 local terms energy: -42.242975 where: bonds (distance) C4'-P energy: -8.249 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -8.484 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -1.226 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: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -78.140125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.140125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.140125 (E_RNA) where: Base-Base interactions energy: -28.489 where: short stacking energy: -28.489 Base-Backbone interact. energy: 0.068 local terms energy: -49.718643 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -5.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -226.071629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.071629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.071629 (E_RNA) where: Base-Base interactions energy: -140.767 where: short stacking energy: -67.157 Base-Backbone interact. energy: -0.034 local terms energy: -85.270535 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -223.351356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.351356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.351356 (E_RNA) where: Base-Base interactions energy: -146.044 where: short stacking energy: -72.680 Base-Backbone interact. energy: -0.009 local terms energy: -77.299001 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -11.246 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -205.400814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.400814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.400814 (E_RNA) where: Base-Base interactions energy: -132.310 where: short stacking energy: -60.098 Base-Backbone interact. energy: -0.001 local terms energy: -73.089738 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -20.270 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: 497 Temperature: 1.050000 Total energy: -181.066285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.066285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.066285 (E_RNA) where: Base-Base interactions energy: -111.304 where: short stacking energy: -56.243 Base-Backbone interact. energy: -0.145 local terms energy: -69.616865 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -13.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -180.450208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.450208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.450208 (E_RNA) where: Base-Base interactions energy: -129.379 where: short stacking energy: -60.361 Base-Backbone interact. energy: 0.256 local terms energy: -51.326561 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -9.944 flat angles C4'-P-C4' energy: -8.863 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -11.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -182.992296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.992296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.992296 (E_RNA) where: Base-Base interactions energy: -117.980 where: short stacking energy: -55.769 Base-Backbone interact. energy: -0.020 local terms energy: -64.992005 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -12.836 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -17.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -99.808011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.808011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.808011 (E_RNA) where: Base-Base interactions energy: -51.420 where: short stacking energy: -23.399 Base-Backbone interact. energy: -0.368 local terms energy: -48.020393 where: bonds (distance) C4'-P energy: -10.327 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: 0.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -78.465807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.465807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.465807 (E_RNA) where: Base-Base interactions energy: -28.149 where: short stacking energy: -23.663 Base-Backbone interact. energy: -0.176 local terms energy: -50.140920 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -11.178 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: 1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -79.448129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.448129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.448129 (E_RNA) where: Base-Base interactions energy: -29.893 where: short stacking energy: -29.893 Base-Backbone interact. energy: -0.222 local terms energy: -49.333350 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -69.836613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.836613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.836613 (E_RNA) where: Base-Base interactions energy: -24.563 where: short stacking energy: -20.356 Base-Backbone interact. energy: -1.033 local terms energy: -44.240442 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -10.851 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: 4.518 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: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -222.749080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.749080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.749080 (E_RNA) where: Base-Base interactions energy: -147.811 where: short stacking energy: -73.623 Base-Backbone interact. energy: -0.038 local terms energy: -74.900219 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -222.178950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.178950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.178950 (E_RNA) where: Base-Base interactions energy: -142.565 where: short stacking energy: -70.163 Base-Backbone interact. energy: -1.138 local terms energy: -78.475390 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -22.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -227.783600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.783600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.783600 (E_RNA) where: Base-Base interactions energy: -144.122 where: short stacking energy: -66.030 Base-Backbone interact. energy: -0.651 local terms energy: -83.010601 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -196.447738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.447738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.447738 (E_RNA) where: Base-Base interactions energy: -134.818 where: short stacking energy: -56.684 Base-Backbone interact. energy: -0.291 local terms energy: -61.339554 where: bonds (distance) C4'-P energy: -12.026 bonds (distance) P-C4' energy: -11.047 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -15.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -174.830323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.830323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.830323 (E_RNA) where: Base-Base interactions energy: -110.644 where: short stacking energy: -59.242 Base-Backbone interact. energy: 0.299 local terms energy: -64.485115 where: bonds (distance) C4'-P energy: -11.253 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -14.427 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: 498 Temperature: 1.150000 Total energy: -184.049182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.049182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.049182 (E_RNA) where: Base-Base interactions energy: -128.094 where: short stacking energy: -59.025 Base-Backbone interact. energy: -0.146 local terms energy: -55.808978 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -12.974 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -11.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -116.512292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.512292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.512292 (E_RNA) where: Base-Base interactions energy: -49.358 where: short stacking energy: -42.238 Base-Backbone interact. energy: -0.050 local terms energy: -67.104244 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -11.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -79.031298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.031298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.031298 (E_RNA) where: Base-Base interactions energy: -28.422 where: short stacking energy: -25.028 Base-Backbone interact. energy: -0.093 local terms energy: -50.516938 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -3.686 tors. eta vs tors. theta energy: -8.894 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: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -79.935058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.935058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.935058 (E_RNA) where: Base-Base interactions energy: -30.488 where: short stacking energy: -25.289 Base-Backbone interact. energy: 1.153 local terms energy: -50.599720 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -11.545 flat angles P-C4'-P energy: -8.769 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: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -71.661371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.661371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.661371 (E_RNA) where: Base-Base interactions energy: -30.587 where: short stacking energy: -22.394 Base-Backbone interact. energy: -0.051 local terms energy: -41.023185 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -7.541 flat angles P-C4'-P energy: -3.430 tors. eta vs tors. theta energy: -1.292 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: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -226.980774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.980774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.980774 (E_RNA) where: Base-Base interactions energy: -141.176 where: short stacking energy: -67.870 Base-Backbone interact. energy: -0.000 local terms energy: -85.804486 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -222.599973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.599973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.599973 (E_RNA) where: Base-Base interactions energy: -148.968 where: short stacking energy: -70.725 Base-Backbone interact. energy: -0.004 local terms energy: -73.627161 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -19.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -216.944315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.944315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.944315 (E_RNA) where: Base-Base interactions energy: -136.599 where: short stacking energy: -73.762 Base-Backbone interact. energy: -0.002 local terms energy: -80.343524 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -20.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -197.331494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.331494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.331494 (E_RNA) where: Base-Base interactions energy: -128.089 where: short stacking energy: -59.283 Base-Backbone interact. energy: -0.594 local terms energy: -68.648854 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -11.892 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -17.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -180.523183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.523183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.523183 (E_RNA) where: Base-Base interactions energy: -111.696 where: short stacking energy: -54.397 Base-Backbone interact. energy: -0.038 local terms energy: -68.789738 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -16.093 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: 499 Temperature: 1.150000 Total energy: -190.535823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.535823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.535823 (E_RNA) where: Base-Base interactions energy: -119.405 where: short stacking energy: -59.160 Base-Backbone interact. energy: -0.309 local terms energy: -70.821238 where: bonds (distance) C4'-P energy: -11.723 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -16.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -79.407212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.407212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.407212 (E_RNA) where: Base-Base interactions energy: -31.058 where: short stacking energy: -31.058 Base-Backbone interact. energy: -0.035 local terms energy: -48.314305 where: bonds (distance) C4'-P energy: -10.502 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -10.696 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -2.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -88.992975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.992975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.992975 (E_RNA) where: Base-Base interactions energy: -34.453 where: short stacking energy: -33.227 Base-Backbone interact. energy: 0.061 local terms energy: -54.600826 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -4.781 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: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -67.532308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.532308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.532308 (E_RNA) where: Base-Base interactions energy: -27.232 where: short stacking energy: -20.557 Base-Backbone interact. energy: 0.545 local terms energy: -40.845288 where: bonds (distance) C4'-P energy: -10.103 bonds (distance) P-C4' energy: -10.120 flat angles C4'-P-C4' energy: -10.224 flat angles P-C4'-P energy: -6.105 tors. eta vs tors. theta energy: -4.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -83.449844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.449844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.449844 (E_RNA) where: Base-Base interactions energy: -44.283 where: short stacking energy: -31.719 Base-Backbone interact. energy: -0.054 local terms energy: -39.112993 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -9.328 flat angles C4'-P-C4' energy: -7.597 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -231.806775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.806775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.806775 (E_RNA) where: Base-Base interactions energy: -151.703 where: short stacking energy: -71.885 Base-Backbone interact. energy: -0.003 local terms energy: -80.101320 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -19.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -222.772442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.772442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.772442 (E_RNA) where: Base-Base interactions energy: -145.570 where: short stacking energy: -74.020 Base-Backbone interact. energy: -0.006 local terms energy: -77.197343 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -12.366 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: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -223.283787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.283787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.283787 (E_RNA) where: Base-Base interactions energy: -144.729 where: short stacking energy: -62.456 Base-Backbone interact. energy: -0.443 local terms energy: -78.111507 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -20.207 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: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -205.091632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.091632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.091632 (E_RNA) where: Base-Base interactions energy: -133.556 where: short stacking energy: -66.438 Base-Backbone interact. energy: -0.103 local terms energy: -71.433408 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -11.550 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -16.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -203.755552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.755552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.755552 (E_RNA) where: Base-Base interactions energy: -125.090 where: short stacking energy: -57.406 Base-Backbone interact. energy: -0.103 local terms energy: -78.562728 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -20.182 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: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -171.376034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.376034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.376034 (E_RNA) where: Base-Base interactions energy: -104.699 where: short stacking energy: -55.012 Base-Backbone interact. energy: -0.016 local terms energy: -66.660519 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -17.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -86.562109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.562109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.562109 (E_RNA) where: Base-Base interactions energy: -40.321 where: short stacking energy: -29.716 Base-Backbone interact. energy: -0.573 local terms energy: -45.667840 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -10.322 flat angles P-C4'-P energy: -3.462 tors. eta vs tors. theta energy: -2.766 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: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -86.803325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.803325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.803325 (E_RNA) where: Base-Base interactions energy: -30.155 where: short stacking energy: -30.155 Base-Backbone interact. energy: -0.251 local terms energy: -56.397275 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -6.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -77.679439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.679439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.679439 (E_RNA) where: Base-Base interactions energy: -23.868 where: short stacking energy: -21.368 Base-Backbone interact. energy: -0.186 local terms energy: -53.624896 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -0.110 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: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -68.808063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.808063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.808063 (E_RNA) where: Base-Base interactions energy: -25.062 where: short stacking energy: -24.308 Base-Backbone interact. energy: -0.959 local terms energy: -42.787215 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: -0.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -229.341153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.341153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.341153 (E_RNA) where: Base-Base interactions energy: -147.955 where: short stacking energy: -70.184 Base-Backbone interact. energy: -0.739 local terms energy: -80.646787 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -20.447 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: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -217.454767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.454767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.454767 (E_RNA) where: Base-Base interactions energy: -139.978 where: short stacking energy: -70.952 Base-Backbone interact. energy: -0.013 local terms energy: -77.464284 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -216.672263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.672263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.672263 (E_RNA) where: Base-Base interactions energy: -139.397 where: short stacking energy: -71.531 Base-Backbone interact. energy: -0.213 local terms energy: -77.062286 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -198.424841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.424841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.424841 (E_RNA) where: Base-Base interactions energy: -131.146 where: short stacking energy: -58.101 Base-Backbone interact. energy: 1.736 local terms energy: -69.014752 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -216.211419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.211419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.211419 (E_RNA) where: Base-Base interactions energy: -137.144 where: short stacking energy: -68.022 Base-Backbone interact. energy: 0.485 local terms energy: -79.552406 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -23.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -183.595753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.595753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.595753 (E_RNA) where: Base-Base interactions energy: -118.114 where: short stacking energy: -55.759 Base-Backbone interact. energy: -0.120 local terms energy: -65.361434 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -13.205 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: 7, replica: 1 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -93.315726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.315726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.315726 (E_RNA) where: Base-Base interactions energy: -32.121 where: short stacking energy: -32.121 Base-Backbone interact. energy: -0.007 local terms energy: -61.186823 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -8.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -77.529432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.529432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.529432 (E_RNA) where: Base-Base interactions energy: -38.159 where: short stacking energy: -28.585 Base-Backbone interact. energy: -0.130 local terms energy: -39.240403 where: bonds (distance) C4'-P energy: -10.568 bonds (distance) P-C4' energy: -7.668 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -0.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -82.558127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.558127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.558127 (E_RNA) where: Base-Base interactions energy: -37.361 where: short stacking energy: -31.734 Base-Backbone interact. energy: 0.403 local terms energy: -45.599383 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -6.569 tors. eta vs tors. theta energy: 0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -82.398306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.398306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.398306 (E_RNA) where: Base-Base interactions energy: -24.445 where: short stacking energy: -20.622 Base-Backbone interact. energy: -0.003 local terms energy: -57.950515 where: bonds (distance) C4'-P energy: -9.391 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -6.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 19206257 moves confirmed later: 22763693 all moves confirmed: 41969950 percent of confirmed moves: 5.246244 current total energy: -202.318457 recalc. total energy: -202.318457 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 17631454 moves confirmed later: 20679519 all moves confirmed: 38310973 percent of confirmed moves: 4.788872 current total energy: -184.115204 recalc. total energy: -184.115204 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 13396020 moves confirmed later: 14978079 all moves confirmed: 28374099 percent of confirmed moves: 3.546762 current total energy: -193.422414 recalc. total energy: -193.422414 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 17815106 moves confirmed later: 20962421 all moves confirmed: 38777527 percent of confirmed moves: 4.847191 current total energy: -171.957688 recalc. total energy: -171.957688 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 18294620 moves confirmed later: 21622921 all moves confirmed: 39917541 percent of confirmed moves: 4.989693 current total energy: -177.145734 recalc. total energy: -177.145734 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 15640373 moves confirmed later: 18006920 all moves confirmed: 33647293 percent of confirmed moves: 4.205912 current total energy: -160.049221 recalc. total energy: -160.049221 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 24880228 moves confirmed later: 30476147 all moves confirmed: 55356375 percent of confirmed moves: 6.919547 current total energy: -15.767628 recalc. total energy: -15.767628 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 24379651 moves confirmed later: 29752478 all moves confirmed: 54132129 percent of confirmed moves: 6.766516 current total energy: -63.434980 recalc. total energy: -63.434980 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 24690288 moves confirmed later: 30210591 all moves confirmed: 54900879 percent of confirmed moves: 6.862610 current total energy: -34.923656 recalc. total energy: -34.923656 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 18874720 moves confirmed later: 22447011 all moves confirmed: 41321731 percent of confirmed moves: 5.165216 current total energy: -32.807467 recalc. total energy: -32.807467 out arg RESULTS//1/40-VP1-dc6c7569_01 Time of doing 8000000 iterations: 1930.475 seconds