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/pryuebaslncr20-940e26b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pryuebaslncr20-940e26b6/inputs/seq.fa: 1 curr_seq: _UAUUUUUCCCUCUCCACCCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUUUUUCCCUCUCCACCCU 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 20 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: 105 n_atoms_counter: 105 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/pryuebaslncr20-940e26b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pryuebaslncr20-940e26b6/inputs/seq.fa: 1 curr_seq: _UAUUUUUCCCUCUCCACCCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUUUUUCCCUCUCCACCCU 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 20 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: 105 n_atoms_counter: 105 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/pryuebaslncr20-940e26b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pryuebaslncr20-940e26b6/inputs/seq.fa: 1 curr_seq: _UAUUUUUCCCUCUCCACCCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUUUUUCCCUCUCCACCCU 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 20 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: 105 n_atoms_counter: 105 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/pryuebaslncr20-940e26b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pryuebaslncr20-940e26b6/inputs/seq.fa: 1 curr_seq: _UAUUUUUCCCUCUCCACCCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUUUUUCCCUCUCCACCCU 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 20 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: 105 n_atoms_counter: 105 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/pryuebaslncr20-940e26b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pryuebaslncr20-940e26b6/inputs/seq.fa: 1 curr_seq: _UAUUUUUCCCUCUCCACCCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUUUUUCCCUCUCCACCCU 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 20 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: 105 n_atoms_counter: 105 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/pryuebaslncr20-940e26b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pryuebaslncr20-940e26b6/inputs/seq.fa: 1 curr_seq: _UAUUUUUCCCUCUCCACCCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUUUUUCCCUCUCCACCCU 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 20 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: 105 n_atoms_counter: 105 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/pryuebaslncr20-940e26b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pryuebaslncr20-940e26b6/inputs/seq.fa: 1 curr_seq: _UAUUUUUCCCUCUCCACCCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUUUUUCCCUCUCCACCCU 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 20 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: 105 n_atoms_counter: 105 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/pryuebaslncr20-940e26b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pryuebaslncr20-940e26b6/inputs/seq.fa: 1 curr_seq: _UAUUUUUCCCUCUCCACCCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUUUUUCCCUCUCCACCCU 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 20 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: 105 n_atoms_counter: 105 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/pryuebaslncr20-940e26b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pryuebaslncr20-940e26b6/inputs/seq.fa: 1 curr_seq: _UAUUUUUCCCUCUCCACCCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUUUUUCCCUCUCCACCCU 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 20 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: 105 n_atoms_counter: 105 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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/pryuebaslncr20-940e26b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pryuebaslncr20-940e26b6/inputs/seq.fa: 1 curr_seq: _UAUUUUUCCCUCUCCACCCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUUUUUCCCUCUCCACCCU 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 20 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: 105 n_atoms_counter: 105 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 20.000000 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: -74.290098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.290098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.290098 (E_RNA) where: Base-Base interactions energy: 0.200 where: short stacking energy: 0.200 Base-Backbone interact. energy: -0.000 local terms energy: -74.490065 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -74.290098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.290098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.290098 (E_RNA) where: Base-Base interactions energy: 0.200 where: short stacking energy: 0.200 Base-Backbone interact. energy: -0.000 local terms energy: -74.490065 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.789 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -74.290098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.290098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.290098 (E_RNA) where: Base-Base interactions energy: 0.200 where: short stacking energy: 0.200 Base-Backbone interact. energy: -0.000 local terms energy: -74.490065 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -74.290098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.290098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.290098 (E_RNA) where: Base-Base interactions energy: 0.200 where: short stacking energy: 0.200 Base-Backbone interact. energy: -0.000 local terms energy: -74.490065 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.789 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -74.290098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.290098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.290098 (E_RNA) where: Base-Base interactions energy: 0.200 where: short stacking energy: 0.200 Base-Backbone interact. energy: -0.000 local terms energy: -74.490065 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.789 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -74.290098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.290098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.290098 (E_RNA) where: Base-Base interactions energy: 0.200 where: short stacking energy: 0.200 Base-Backbone interact. energy: -0.000 local terms energy: -74.490065 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -74.290098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.290098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.290098 (E_RNA) where: Base-Base interactions energy: 0.200 where: short stacking energy: 0.200 Base-Backbone interact. energy: -0.000 local terms energy: -74.490065 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.789 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -74.290098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.290098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.290098 (E_RNA) where: Base-Base interactions energy: 0.200 where: short stacking energy: 0.200 Base-Backbone interact. energy: -0.000 local terms energy: -74.490065 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -74.290098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.290098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.290098 (E_RNA) where: Base-Base interactions energy: 0.200 where: short stacking energy: 0.200 Base-Backbone interact. energy: -0.000 local terms energy: -74.490065 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -74.290098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.290098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.290098 (E_RNA) where: Base-Base interactions energy: 0.200 where: short stacking energy: 0.200 Base-Backbone interact. energy: -0.000 local terms energy: -74.490065 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -4.789 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -113.348956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.348956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.348956 (E_RNA) where: Base-Base interactions energy: -47.014 where: short stacking energy: -47.014 Base-Backbone interact. energy: -0.039 local terms energy: -66.296038 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -12.591 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -115.201468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.201468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.201468 (E_RNA) where: Base-Base interactions energy: -47.647 where: short stacking energy: -46.981 Base-Backbone interact. energy: -0.320 local terms energy: -67.234305 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -11.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -107.057917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.057917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.057917 (E_RNA) where: Base-Base interactions energy: -48.047 where: short stacking energy: -32.682 Base-Backbone interact. energy: -0.084 local terms energy: -58.926814 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -10.997 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -9.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -108.239605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.239605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.239605 (E_RNA) where: Base-Base interactions energy: -39.086 where: short stacking energy: -39.086 Base-Backbone interact. energy: -0.062 local terms energy: -69.090949 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -14.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -86.203285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.203285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.203285 (E_RNA) where: Base-Base interactions energy: -27.928 where: short stacking energy: -27.955 Base-Backbone interact. energy: -0.062 local terms energy: -58.213106 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -4.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -84.779422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.779422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.779422 (E_RNA) where: Base-Base interactions energy: -29.174 where: short stacking energy: -29.149 Base-Backbone interact. energy: -0.327 local terms energy: -55.278448 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -7.336 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -78.945791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.945791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.945791 (E_RNA) where: Base-Base interactions energy: -27.357 where: short stacking energy: -27.357 Base-Backbone interact. energy: -0.088 local terms energy: -51.500516 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -4.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -89.945126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.945126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.945126 (E_RNA) where: Base-Base interactions energy: -27.334 where: short stacking energy: -27.035 Base-Backbone interact. energy: -0.548 local terms energy: -62.063365 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -12.259 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -9.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -75.097884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.097884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.097884 (E_RNA) where: Base-Base interactions energy: -1.526 where: short stacking energy: -1.526 Base-Backbone interact. energy: -0.000 local terms energy: -73.571955 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -4.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -75.098258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.098258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.098258 (E_RNA) where: Base-Base interactions energy: -1.526 where: short stacking energy: -1.526 Base-Backbone interact. energy: -0.000 local terms energy: -73.571955 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -4.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -126.384217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.384217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.384217 (E_RNA) where: Base-Base interactions energy: -60.453 where: short stacking energy: -50.855 Base-Backbone interact. energy: -0.053 local terms energy: -65.878811 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -6.881 tors. eta vs tors. theta energy: -10.646 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -124.089389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.089389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.089389 (E_RNA) where: Base-Base interactions energy: -58.676 where: short stacking energy: -58.676 Base-Backbone interact. energy: -0.094 local terms energy: -65.319612 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -12.348 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -16.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -122.813912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.813912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.813912 (E_RNA) where: Base-Base interactions energy: -53.358 where: short stacking energy: -53.358 Base-Backbone interact. energy: -0.000 local terms energy: -69.455959 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -15.729 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -93.572422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.572422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.572422 (E_RNA) where: Base-Base interactions energy: -36.861 where: short stacking energy: -36.861 Base-Backbone interact. energy: -0.282 local terms energy: -56.429213 where: bonds (distance) C4'-P energy: -9.165 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -7.692 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -87.446173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.446173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.446173 (E_RNA) where: Base-Base interactions energy: -34.622 where: short stacking energy: -34.622 Base-Backbone interact. energy: -0.131 local terms energy: -52.694051 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -4.707 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: 3 Temperature: 1.150000 Total energy: -102.530152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.530152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.530152 (E_RNA) where: Base-Base interactions energy: -41.870 where: short stacking energy: -41.870 Base-Backbone interact. energy: -0.013 local terms energy: -60.646808 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -7.099 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -74.923490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.923490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.923490 (E_RNA) where: Base-Base interactions energy: -34.465 where: short stacking energy: -27.003 Base-Backbone interact. energy: -0.171 local terms energy: -40.287644 where: bonds (distance) C4'-P energy: -8.980 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -9.719 flat angles P-C4'-P energy: -2.624 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -78.866318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.866318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.866318 (E_RNA) where: Base-Base interactions energy: -29.414 where: short stacking energy: -23.316 Base-Backbone interact. energy: -1.566 local terms energy: -47.885654 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -11.822 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -3.727 tors. eta vs tors. theta energy: -4.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -77.747937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.747937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.747937 (E_RNA) where: Base-Base interactions energy: -19.838 where: short stacking energy: -18.853 Base-Backbone interact. energy: -0.259 local terms energy: -57.651211 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -11.891 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -9.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -75.972155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.972155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.972155 (E_RNA) where: Base-Base interactions energy: -30.521 where: short stacking energy: -30.521 Base-Backbone interact. energy: -0.078 local terms energy: -45.373088 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -12.001 flat angles P-C4'-P energy: -0.533 tors. eta vs tors. theta energy: -4.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -116.503558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.503558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.503558 (E_RNA) where: Base-Base interactions energy: -53.293 where: short stacking energy: -40.825 Base-Backbone interact. energy: -0.504 local terms energy: -62.706656 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -10.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -129.965782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.965782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.965782 (E_RNA) where: Base-Base interactions energy: -70.300 where: short stacking energy: -53.291 Base-Backbone interact. energy: -0.165 local terms energy: -59.500308 where: bonds (distance) C4'-P energy: -7.565 bonds (distance) P-C4' energy: -11.671 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -14.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -109.195892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.195892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.195892 (E_RNA) where: Base-Base interactions energy: -44.210 where: short stacking energy: -44.210 Base-Backbone interact. energy: -0.161 local terms energy: -64.825388 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -12.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -104.713277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.713277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.713277 (E_RNA) where: Base-Base interactions energy: -44.095 where: short stacking energy: -36.619 Base-Backbone interact. energy: -0.125 local terms energy: -60.493242 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -12.412 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -5.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -106.241312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.241312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.241312 (E_RNA) where: Base-Base interactions energy: -42.614 where: short stacking energy: -42.614 Base-Backbone interact. energy: -0.029 local terms energy: -63.598016 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -11.209 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -14.581 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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -86.177247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.177247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.177247 (E_RNA) where: Base-Base interactions energy: -37.436 where: short stacking energy: -33.278 Base-Backbone interact. energy: -0.131 local terms energy: -48.610054 where: bonds (distance) C4'-P energy: -8.057 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -10.903 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -8.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -77.036688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.036688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.036688 (E_RNA) where: Base-Base interactions energy: -27.138 where: short stacking energy: -27.138 Base-Backbone interact. energy: -0.540 local terms energy: -49.358328 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -12.585 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -84.200473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.200473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.200473 (E_RNA) where: Base-Base interactions energy: -34.451 where: short stacking energy: -34.451 Base-Backbone interact. energy: -0.001 local terms energy: -49.748458 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -9.392 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -74.627362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.627362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.627362 (E_RNA) where: Base-Base interactions energy: -20.567 where: short stacking energy: -20.567 Base-Backbone interact. energy: 0.140 local terms energy: -54.200092 where: bonds (distance) C4'-P energy: -6.170 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -5.771 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -60.778548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.778548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.778548 (E_RNA) where: Base-Base interactions energy: -19.989 where: short stacking energy: -19.989 Base-Backbone interact. energy: -0.141 local terms energy: -40.647976 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -12.140 flat angles C4'-P-C4' energy: -8.587 flat angles P-C4'-P energy: -6.129 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -123.611611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.611611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.611611 (E_RNA) where: Base-Base interactions energy: -56.110 where: short stacking energy: -56.110 Base-Backbone interact. energy: -0.244 local terms energy: -67.258174 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -12.452 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -16.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -125.178858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.178858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.178858 (E_RNA) where: Base-Base interactions energy: -58.330 where: short stacking energy: -58.330 Base-Backbone interact. energy: -0.003 local terms energy: -66.845959 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -12.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -122.053451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.053451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.053451 (E_RNA) where: Base-Base interactions energy: -56.997 where: short stacking energy: -48.791 Base-Backbone interact. energy: -0.725 local terms energy: -64.330788 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -11.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -116.445233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.445233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.445233 (E_RNA) where: Base-Base interactions energy: -57.782 where: short stacking energy: -45.572 Base-Backbone interact. energy: 2.411 local terms energy: -61.074345 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -10.459 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -9.671 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: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -94.450545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.450545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.450545 (E_RNA) where: Base-Base interactions energy: -34.496 where: short stacking energy: -34.696 Base-Backbone interact. energy: -0.144 local terms energy: -59.810329 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -7.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -92.764278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.764278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.764278 (E_RNA) where: Base-Base interactions energy: -35.091 where: short stacking energy: -27.109 Base-Backbone interact. energy: -0.071 local terms energy: -57.603004 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -6.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -88.698925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.698925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.698925 (E_RNA) where: Base-Base interactions energy: -37.516 where: short stacking energy: -37.516 Base-Backbone interact. energy: -0.133 local terms energy: -51.049704 where: bonds (distance) C4'-P energy: -7.571 bonds (distance) P-C4' energy: -12.140 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -7.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -89.841302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.841302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.841302 (E_RNA) where: Base-Base interactions energy: -46.397 where: short stacking energy: -33.794 Base-Backbone interact. energy: -0.179 local terms energy: -43.265282 where: bonds (distance) C4'-P energy: -8.531 bonds (distance) P-C4' energy: -10.136 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -3.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -68.807610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.807610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.807610 (E_RNA) where: Base-Base interactions energy: -18.663 where: short stacking energy: -18.663 Base-Backbone interact. energy: -0.036 local terms energy: -50.108346 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -7.358 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -3.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -65.853874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.853874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.853874 (E_RNA) where: Base-Base interactions energy: -16.064 where: short stacking energy: -16.064 Base-Backbone interact. energy: -0.078 local terms energy: -49.711597 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -113.150664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.150664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.150664 (E_RNA) where: Base-Base interactions energy: -41.335 where: short stacking energy: -41.335 Base-Backbone interact. energy: -0.301 local terms energy: -71.514242 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -12.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -107.310688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.310688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.310688 (E_RNA) where: Base-Base interactions energy: -45.683 where: short stacking energy: -45.269 Base-Backbone interact. energy: -0.088 local terms energy: -61.539706 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -11.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -118.403631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.403631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.403631 (E_RNA) where: Base-Base interactions energy: -52.531 where: short stacking energy: -52.531 Base-Backbone interact. energy: -0.001 local terms energy: -65.871500 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -11.521 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -16.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -91.830253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.830253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.830253 (E_RNA) where: Base-Base interactions energy: -35.467 where: short stacking energy: -35.467 Base-Backbone interact. energy: -0.006 local terms energy: -56.356621 where: bonds (distance) C4'-P energy: -10.497 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -8.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -106.436043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.436043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.436043 (E_RNA) where: Base-Base interactions energy: -48.460 where: short stacking energy: -48.460 Base-Backbone interact. energy: 0.004 local terms energy: -57.979654 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -10.193 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -11.157 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: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -88.309825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.309825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.309825 (E_RNA) where: Base-Base interactions energy: -35.732 where: short stacking energy: -35.732 Base-Backbone interact. energy: -0.100 local terms energy: -52.477435 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -7.077 flat angles P-C4'-P energy: -12.302 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -87.388800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.388800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.388800 (E_RNA) where: Base-Base interactions energy: -31.172 where: short stacking energy: -22.955 Base-Backbone interact. energy: 0.355 local terms energy: -56.571690 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -8.629 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: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -82.123510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.123510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.123510 (E_RNA) where: Base-Base interactions energy: -29.563 where: short stacking energy: -29.563 Base-Backbone interact. energy: -0.121 local terms energy: -52.438610 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -10.461 flat angles P-C4'-P energy: -6.742 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -74.607434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.607434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.607434 (E_RNA) where: Base-Base interactions energy: -28.802 where: short stacking energy: -28.802 Base-Backbone interact. energy: -0.042 local terms energy: -45.763575 where: bonds (distance) C4'-P energy: -12.047 bonds (distance) P-C4' energy: -8.493 flat angles C4'-P-C4' energy: -5.515 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -9.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -70.905328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.905328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.905328 (E_RNA) where: Base-Base interactions energy: -20.300 where: short stacking energy: -20.300 Base-Backbone interact. energy: -0.307 local terms energy: -50.298634 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -7.664 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: 0.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -111.581277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.581277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.581277 (E_RNA) where: Base-Base interactions energy: -44.986 where: short stacking energy: -43.848 Base-Backbone interact. energy: 0.061 local terms energy: -66.656466 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -11.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -98.406887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.406887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.406887 (E_RNA) where: Base-Base interactions energy: -35.531 where: short stacking energy: -35.531 Base-Backbone interact. energy: -0.053 local terms energy: -62.823368 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -9.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -115.762582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.762582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.762582 (E_RNA) where: Base-Base interactions energy: -55.033 where: short stacking energy: -40.444 Base-Backbone interact. energy: -0.029 local terms energy: -60.700592 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -9.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -98.896153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.896153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.896153 (E_RNA) where: Base-Base interactions energy: -46.262 where: short stacking energy: -33.853 Base-Backbone interact. energy: -1.043 local terms energy: -51.591830 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -7.654 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -8.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -96.881500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.881500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.881500 (E_RNA) where: Base-Base interactions energy: -44.676 where: short stacking energy: -35.981 Base-Backbone interact. energy: -0.148 local terms energy: -52.057654 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -11.104 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -3.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -85.031199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.031199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.031199 (E_RNA) where: Base-Base interactions energy: -31.402 where: short stacking energy: -31.402 Base-Backbone interact. energy: -0.377 local terms energy: -53.251712 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -5.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -89.684769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.684769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.684769 (E_RNA) where: Base-Base interactions energy: -34.180 where: short stacking energy: -31.414 Base-Backbone interact. energy: -0.301 local terms energy: -55.204699 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -85.230944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.230944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.230944 (E_RNA) where: Base-Base interactions energy: -29.394 where: short stacking energy: -29.394 Base-Backbone interact. energy: -1.258 local terms energy: -54.578714 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -4.983 tors. eta vs tors. theta energy: -4.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -78.440239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.440239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.440239 (E_RNA) where: Base-Base interactions energy: -28.320 where: short stacking energy: -24.676 Base-Backbone interact. energy: -0.428 local terms energy: -49.692241 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -0.780 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: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -75.736324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.736324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.736324 (E_RNA) where: Base-Base interactions energy: -30.993 where: short stacking energy: -30.993 Base-Backbone interact. energy: -0.102 local terms energy: -44.641415 where: bonds (distance) C4'-P energy: -9.890 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -12.535 flat angles P-C4'-P energy: -10.173 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: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -121.584641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.584641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.584641 (E_RNA) where: Base-Base interactions energy: -56.216 where: short stacking energy: -48.579 Base-Backbone interact. energy: 0.705 local terms energy: -66.073276 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -7.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -114.558504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.558504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.558504 (E_RNA) where: Base-Base interactions energy: -51.745 where: short stacking energy: -51.745 Base-Backbone interact. energy: -0.139 local terms energy: -62.674649 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -12.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -103.211047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.211047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.211047 (E_RNA) where: Base-Base interactions energy: -39.212 where: short stacking energy: -39.212 Base-Backbone interact. energy: -0.010 local terms energy: -63.988362 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -5.488 tors. eta vs tors. theta energy: -10.020 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: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -105.775991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.775991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.775991 (E_RNA) where: Base-Base interactions energy: -41.633 where: short stacking energy: -28.943 Base-Backbone interact. energy: -0.078 local terms energy: -64.065558 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -9.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -89.787797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.787797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.787797 (E_RNA) where: Base-Base interactions energy: -29.554 where: short stacking energy: -29.554 Base-Backbone interact. energy: -0.376 local terms energy: -59.857645 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -7.481 tors. eta vs tors. theta energy: -9.636 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: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -88.018628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.018628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.018628 (E_RNA) where: Base-Base interactions energy: -33.382 where: short stacking energy: -33.382 Base-Backbone interact. energy: -0.011 local terms energy: -54.626171 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -7.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -84.664151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.664151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.664151 (E_RNA) where: Base-Base interactions energy: -33.682 where: short stacking energy: -33.682 Base-Backbone interact. energy: -0.810 local terms energy: -50.172491 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -9.120 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -5.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -86.702509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.702509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.702509 (E_RNA) where: Base-Base interactions energy: -27.368 where: short stacking energy: -27.368 Base-Backbone interact. energy: -0.069 local terms energy: -59.265177 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -11.545 flat angles P-C4'-P energy: -11.207 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: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -61.507531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.507531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.507531 (E_RNA) where: Base-Base interactions energy: -14.503 where: short stacking energy: -14.503 Base-Backbone interact. energy: -0.257 local terms energy: -46.747460 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -10.697 flat angles P-C4'-P energy: -6.276 tors. eta vs tors. theta energy: -2.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -61.573104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.573104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.573104 (E_RNA) where: Base-Base interactions energy: -16.664 where: short stacking energy: -16.664 Base-Backbone interact. energy: -0.133 local terms energy: -44.775627 where: bonds (distance) C4'-P energy: -9.174 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -8.410 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -130.360925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.360925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.360925 (E_RNA) where: Base-Base interactions energy: -59.624 where: short stacking energy: -59.624 Base-Backbone interact. energy: -0.000 local terms energy: -70.736198 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -17.512 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: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -117.723486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.723486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.723486 (E_RNA) where: Base-Base interactions energy: -46.640 where: short stacking energy: -46.640 Base-Backbone interact. energy: -0.028 local terms energy: -71.055109 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -14.636 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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -111.305465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.305465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.305465 (E_RNA) where: Base-Base interactions energy: -44.955 where: short stacking energy: -44.955 Base-Backbone interact. energy: -0.008 local terms energy: -66.342341 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -91.304611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.304611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.304611 (E_RNA) where: Base-Base interactions energy: -30.899 where: short stacking energy: -30.431 Base-Backbone interact. energy: 0.281 local terms energy: -60.685750 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -8.403 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: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -98.730912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.730912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.730912 (E_RNA) where: Base-Base interactions energy: -40.761 where: short stacking energy: -34.362 Base-Backbone interact. energy: -0.237 local terms energy: -57.733193 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -11.455 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -9.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -89.468859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.468859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.468859 (E_RNA) where: Base-Base interactions energy: -29.824 where: short stacking energy: -29.086 Base-Backbone interact. energy: 1.570 local terms energy: -61.215295 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -9.835 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: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -80.677530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.677530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.677530 (E_RNA) where: Base-Base interactions energy: -27.720 where: short stacking energy: -27.089 Base-Backbone interact. energy: -0.057 local terms energy: -52.900060 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -8.406 flat angles P-C4'-P energy: -3.195 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: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -79.897534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.897534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.897534 (E_RNA) where: Base-Base interactions energy: -33.845 where: short stacking energy: -21.957 Base-Backbone interact. energy: 0.145 local terms energy: -46.197998 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -10.747 flat angles P-C4'-P energy: -3.841 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: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -81.070678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.070678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.070678 (E_RNA) where: Base-Base interactions energy: -34.625 where: short stacking energy: -27.301 Base-Backbone interact. energy: -0.129 local terms energy: -46.316660 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -12.585 flat angles C4'-P-C4' energy: -8.738 flat angles P-C4'-P energy: -9.438 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: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -69.882727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.882727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.882727 (E_RNA) where: Base-Base interactions energy: -18.806 where: short stacking energy: -18.031 Base-Backbone interact. energy: -0.259 local terms energy: -50.818152 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -4.984 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -5.108 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: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -125.970017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.970017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.970017 (E_RNA) where: Base-Base interactions energy: -51.480 where: short stacking energy: -51.480 Base-Backbone interact. energy: -0.070 local terms energy: -74.420484 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -121.378180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.378180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.378180 (E_RNA) where: Base-Base interactions energy: -55.464 where: short stacking energy: -55.464 Base-Backbone interact. energy: -0.065 local terms energy: -65.849005 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -9.666 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: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -109.640544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.640544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.640544 (E_RNA) where: Base-Base interactions energy: -43.443 where: short stacking energy: -43.443 Base-Backbone interact. energy: 0.161 local terms energy: -66.358677 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -10.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -100.960958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.960958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.960958 (E_RNA) where: Base-Base interactions energy: -39.583 where: short stacking energy: -38.088 Base-Backbone interact. energy: -0.207 local terms energy: -61.171379 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -12.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -95.893948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.893948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.893948 (E_RNA) where: Base-Base interactions energy: -38.672 where: short stacking energy: -35.812 Base-Backbone interact. energy: -0.076 local terms energy: -57.145397 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -9.351 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: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -105.990815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.990815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.990815 (E_RNA) where: Base-Base interactions energy: -51.834 where: short stacking energy: -50.711 Base-Backbone interact. energy: -0.047 local terms energy: -54.109762 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -7.427 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -11.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -86.178083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.178083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.178083 (E_RNA) where: Base-Base interactions energy: -35.319 where: short stacking energy: -30.956 Base-Backbone interact. energy: -0.038 local terms energy: -50.820878 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -10.880 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -2.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -76.741781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.741781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.741781 (E_RNA) where: Base-Base interactions energy: -27.582 where: short stacking energy: -27.582 Base-Backbone interact. energy: -0.711 local terms energy: -48.449049 where: bonds (distance) C4'-P energy: -7.904 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -10.645 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -6.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -69.251972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.251972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.251972 (E_RNA) where: Base-Base interactions energy: -30.554 where: short stacking energy: -15.476 Base-Backbone interact. energy: 0.273 local terms energy: -38.970986 where: bonds (distance) C4'-P energy: -5.812 bonds (distance) P-C4' energy: -12.333 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: 1.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -63.591174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.591174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.591174 (E_RNA) where: Base-Base interactions energy: -16.076 where: short stacking energy: -8.655 Base-Backbone interact. energy: -0.076 local terms energy: -47.439208 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: 1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -123.793693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.793693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.793693 (E_RNA) where: Base-Base interactions energy: -54.381 where: short stacking energy: -54.381 Base-Backbone interact. energy: 1.474 local terms energy: -70.887295 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -11.535 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -17.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -105.069985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.069985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.069985 (E_RNA) where: Base-Base interactions energy: -41.970 where: short stacking energy: -41.970 Base-Backbone interact. energy: -0.249 local terms energy: -62.851172 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -10.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -122.009318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.009318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.009318 (E_RNA) where: Base-Base interactions energy: -58.032 where: short stacking energy: -51.448 Base-Backbone interact. energy: -0.035 local terms energy: -63.942365 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -12.647 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -14.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -98.879241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.879241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.879241 (E_RNA) where: Base-Base interactions energy: -41.102 where: short stacking energy: -41.102 Base-Backbone interact. energy: -0.050 local terms energy: -57.727448 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -8.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -82.893280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.893280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.893280 (E_RNA) where: Base-Base interactions energy: -24.374 where: short stacking energy: -24.374 Base-Backbone interact. energy: -0.184 local terms energy: -58.335451 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -11.683 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: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -86.606913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.606913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.606913 (E_RNA) where: Base-Base interactions energy: -32.226 where: short stacking energy: -29.751 Base-Backbone interact. energy: -0.659 local terms energy: -53.721679 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -76.759799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.759799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.759799 (E_RNA) where: Base-Base interactions energy: -24.823 where: short stacking energy: -24.823 Base-Backbone interact. energy: -0.023 local terms energy: -51.912918 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: -4.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -90.767240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.767240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.767240 (E_RNA) where: Base-Base interactions energy: -35.029 where: short stacking energy: -35.029 Base-Backbone interact. energy: -0.185 local terms energy: -55.552811 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -10.569 flat angles P-C4'-P energy: -4.876 tors. eta vs tors. theta energy: -10.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -67.932064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.932064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.932064 (E_RNA) where: Base-Base interactions energy: -17.461 where: short stacking energy: -16.401 Base-Backbone interact. energy: -0.201 local terms energy: -50.269943 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -76.094903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.094903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.094903 (E_RNA) where: Base-Base interactions energy: -25.666 where: short stacking energy: -25.666 Base-Backbone interact. energy: -0.314 local terms energy: -50.114944 where: bonds (distance) C4'-P energy: -10.727 bonds (distance) P-C4' energy: -10.496 flat angles C4'-P-C4' energy: -9.797 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -7.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -128.024214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.024214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.024214 (E_RNA) where: Base-Base interactions energy: -56.952 where: short stacking energy: -56.952 Base-Backbone interact. energy: -0.028 local terms energy: -71.044519 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -14.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -104.703393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.703393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.703393 (E_RNA) where: Base-Base interactions energy: -45.184 where: short stacking energy: -34.759 Base-Backbone interact. energy: -0.301 local terms energy: -59.218263 where: bonds (distance) C4'-P energy: -10.490 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -7.840 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: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -110.817714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.817714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.817714 (E_RNA) where: Base-Base interactions energy: -46.957 where: short stacking energy: -41.263 Base-Backbone interact. energy: 0.485 local terms energy: -64.346556 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -102.641942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.641942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.641942 (E_RNA) where: Base-Base interactions energy: -42.165 where: short stacking energy: -33.017 Base-Backbone interact. energy: 0.494 local terms energy: -60.971162 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -7.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -105.389010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.389010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.389010 (E_RNA) where: Base-Base interactions energy: -45.594 where: short stacking energy: -45.594 Base-Backbone interact. energy: -0.133 local terms energy: -59.662253 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -10.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -93.287659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.287659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.287659 (E_RNA) where: Base-Base interactions energy: -33.086 where: short stacking energy: -33.086 Base-Backbone interact. energy: -0.013 local terms energy: -60.189124 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -5.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -71.948982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.948982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.948982 (E_RNA) where: Base-Base interactions energy: -15.794 where: short stacking energy: -15.794 Base-Backbone interact. energy: -0.401 local terms energy: -55.753718 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -2.771 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: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -72.346660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.346660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.346660 (E_RNA) where: Base-Base interactions energy: -26.836 where: short stacking energy: -26.836 Base-Backbone interact. energy: -0.083 local terms energy: -45.427591 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -8.408 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -67.884487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.884487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.884487 (E_RNA) where: Base-Base interactions energy: -15.956 where: short stacking energy: -15.956 Base-Backbone interact. energy: -0.126 local terms energy: -51.802230 where: bonds (distance) C4'-P energy: -10.059 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -10.407 flat angles P-C4'-P energy: -12.717 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: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -75.838047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.838047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.838047 (E_RNA) where: Base-Base interactions energy: -28.560 where: short stacking energy: -28.560 Base-Backbone interact. energy: 0.167 local terms energy: -47.445764 where: bonds (distance) C4'-P energy: -7.956 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -11.051 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -4.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -128.123266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.123266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.123266 (E_RNA) where: Base-Base interactions energy: -54.737 where: short stacking energy: -53.784 Base-Backbone interact. energy: -0.098 local terms energy: -73.287421 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -12.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -126.167132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.167132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.167132 (E_RNA) where: Base-Base interactions energy: -62.094 where: short stacking energy: -56.932 Base-Backbone interact. energy: -0.058 local terms energy: -64.015366 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -9.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -115.111879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.111879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.111879 (E_RNA) where: Base-Base interactions energy: -44.437 where: short stacking energy: -44.437 Base-Backbone interact. energy: -0.044 local terms energy: -70.630819 where: bonds (distance) C4'-P energy: -10.399 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -14.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -95.956159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.956159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.956159 (E_RNA) where: Base-Base interactions energy: -35.990 where: short stacking energy: -35.990 Base-Backbone interact. energy: -0.199 local terms energy: -59.768017 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -4.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -90.953337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.953337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.953337 (E_RNA) where: Base-Base interactions energy: -32.633 where: short stacking energy: -32.633 Base-Backbone interact. energy: -0.003 local terms energy: -58.317439 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -12.087 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -9.806 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: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -95.535766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.535766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.535766 (E_RNA) where: Base-Base interactions energy: -35.153 where: short stacking energy: -35.153 Base-Backbone interact. energy: -0.153 local terms energy: -60.230426 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -8.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -84.207267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.207267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.207267 (E_RNA) where: Base-Base interactions energy: -32.760 where: short stacking energy: -26.812 Base-Backbone interact. energy: -1.167 local terms energy: -50.280544 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -10.919 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -2.548 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: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -73.291451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.291451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.291451 (E_RNA) where: Base-Base interactions energy: -27.886 where: short stacking energy: -27.886 Base-Backbone interact. energy: 0.580 local terms energy: -45.984925 where: bonds (distance) C4'-P energy: -11.406 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -9.622 flat angles P-C4'-P energy: -3.057 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: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -71.081225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.081225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.081225 (E_RNA) where: Base-Base interactions energy: -18.849 where: short stacking energy: -18.849 Base-Backbone interact. energy: -0.133 local terms energy: -52.099377 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -4.601 tors. eta vs tors. theta energy: -4.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -73.809116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.809116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.809116 (E_RNA) where: Base-Base interactions energy: -30.536 where: short stacking energy: -28.448 Base-Backbone interact. energy: -0.130 local terms energy: -43.143304 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -11.311 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -2.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -108.554559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.554559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.554559 (E_RNA) where: Base-Base interactions energy: -43.086 where: short stacking energy: -43.086 Base-Backbone interact. energy: -0.080 local terms energy: -65.388635 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -9.512 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: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -114.612410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.612410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.612410 (E_RNA) where: Base-Base interactions energy: -51.210 where: short stacking energy: -51.210 Base-Backbone interact. energy: -0.096 local terms energy: -63.307181 where: bonds (distance) C4'-P energy: -10.610 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -106.921209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.921209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.921209 (E_RNA) where: Base-Base interactions energy: -45.964 where: short stacking energy: -38.805 Base-Backbone interact. energy: -0.047 local terms energy: -60.909918 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -7.339 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: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -111.732965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.732965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.732965 (E_RNA) where: Base-Base interactions energy: -61.492 where: short stacking energy: -41.138 Base-Backbone interact. energy: -0.105 local terms energy: -50.135083 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -13.027 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -5.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -114.883303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.883303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.883303 (E_RNA) where: Base-Base interactions energy: -53.969 where: short stacking energy: -37.290 Base-Backbone interact. energy: -0.707 local terms energy: -60.207503 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -4.670 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -92.472319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.472319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.472319 (E_RNA) where: Base-Base interactions energy: -38.328 where: short stacking energy: -30.884 Base-Backbone interact. energy: -0.826 local terms energy: -53.317755 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -8.927 flat angles C4'-P-C4' energy: -11.537 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -6.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -83.411616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.411616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.411616 (E_RNA) where: Base-Base interactions energy: -34.210 where: short stacking energy: -34.210 Base-Backbone interact. energy: -0.674 local terms energy: -48.528278 where: bonds (distance) C4'-P energy: -9.334 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -11.084 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -6.896 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: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -79.517694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.517694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.517694 (E_RNA) where: Base-Base interactions energy: -23.847 where: short stacking energy: -22.063 Base-Backbone interact. energy: -0.215 local terms energy: -55.455660 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -5.142 tors. eta vs tors. theta energy: -5.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -85.196689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.196689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.196689 (E_RNA) where: Base-Base interactions energy: -36.737 where: short stacking energy: -36.737 Base-Backbone interact. energy: -0.030 local terms energy: -48.429377 where: bonds (distance) C4'-P energy: -10.552 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -2.012 tors. eta vs tors. theta energy: -10.178 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: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -69.924407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.924407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.924407 (E_RNA) where: Base-Base interactions energy: -23.671 where: short stacking energy: -21.919 Base-Backbone interact. energy: -0.131 local terms energy: -46.122737 where: bonds (distance) C4'-P energy: -8.848 bonds (distance) P-C4' energy: -11.948 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -8.382 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: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -120.971256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.971256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.971256 (E_RNA) where: Base-Base interactions energy: -49.165 where: short stacking energy: -42.181 Base-Backbone interact. energy: -0.145 local terms energy: -71.661361 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -12.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -112.621587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.621587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.621587 (E_RNA) where: Base-Base interactions energy: -46.894 where: short stacking energy: -46.894 Base-Backbone interact. energy: -0.157 local terms energy: -65.570587 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -10.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -105.228210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.228210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.228210 (E_RNA) where: Base-Base interactions energy: -40.460 where: short stacking energy: -40.460 Base-Backbone interact. energy: -0.003 local terms energy: -64.765154 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -13.528 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: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -104.591664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.591664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.591664 (E_RNA) where: Base-Base interactions energy: -47.038 where: short stacking energy: -33.232 Base-Backbone interact. energy: -0.183 local terms energy: -57.369863 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -13.076 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -9.990 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: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -97.400329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.400329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.400329 (E_RNA) where: Base-Base interactions energy: -38.662 where: short stacking energy: -38.662 Base-Backbone interact. energy: -0.039 local terms energy: -58.699507 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -11.718 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -12.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -100.007167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.007167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.007167 (E_RNA) where: Base-Base interactions energy: -36.803 where: short stacking energy: -36.803 Base-Backbone interact. energy: -0.113 local terms energy: -63.091553 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -9.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -87.035232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.035232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.035232 (E_RNA) where: Base-Base interactions energy: -33.715 where: short stacking energy: -33.715 Base-Backbone interact. energy: -0.023 local terms energy: -53.297553 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -11.229 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -8.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -77.958965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.958965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.958965 (E_RNA) where: Base-Base interactions energy: -25.058 where: short stacking energy: -24.698 Base-Backbone interact. energy: -0.292 local terms energy: -52.608598 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -5.628 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: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -69.253790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.253790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.253790 (E_RNA) where: Base-Base interactions energy: -19.091 where: short stacking energy: -16.907 Base-Backbone interact. energy: -0.060 local terms energy: -50.103077 where: bonds (distance) C4'-P energy: -9.738 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: 0.072 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: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -80.464348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.464348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.464348 (E_RNA) where: Base-Base interactions energy: -28.123 where: short stacking energy: -28.123 Base-Backbone interact. energy: -0.118 local terms energy: -52.223338 where: bonds (distance) C4'-P energy: -9.934 bonds (distance) P-C4' energy: -11.941 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -6.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -133.478395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.478395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.478395 (E_RNA) where: Base-Base interactions energy: -59.827 where: short stacking energy: -59.827 Base-Backbone interact. energy: -0.000 local terms energy: -73.651543 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -9.637 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: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -120.131938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.131938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.131938 (E_RNA) where: Base-Base interactions energy: -49.657 where: short stacking energy: -45.736 Base-Backbone interact. energy: -0.313 local terms energy: -70.161992 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -14.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -131.044892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.044892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.044892 (E_RNA) where: Base-Base interactions energy: -61.665 where: short stacking energy: -60.506 Base-Backbone interact. energy: -0.204 local terms energy: -69.176143 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -17.618 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: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -109.556908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.556908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.556908 (E_RNA) where: Base-Base interactions energy: -49.036 where: short stacking energy: -49.036 Base-Backbone interact. energy: -0.021 local terms energy: -60.499706 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -12.343 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -15.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -94.651325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.651325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.651325 (E_RNA) where: Base-Base interactions energy: -39.234 where: short stacking energy: -31.683 Base-Backbone interact. energy: -0.108 local terms energy: -55.309970 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -11.829 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -2.557 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: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -91.650401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.650401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.650401 (E_RNA) where: Base-Base interactions energy: -38.077 where: short stacking energy: -38.077 Base-Backbone interact. energy: -0.050 local terms energy: -53.523722 where: bonds (distance) C4'-P energy: -9.946 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -8.516 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: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -78.587985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.587985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.587985 (E_RNA) where: Base-Base interactions energy: -29.816 where: short stacking energy: -29.816 Base-Backbone interact. energy: -0.107 local terms energy: -48.664303 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -3.592 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -5.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -78.502940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.502940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.502940 (E_RNA) where: Base-Base interactions energy: -24.740 where: short stacking energy: -24.740 Base-Backbone interact. energy: -0.054 local terms energy: -53.708807 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -9.571 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -4.332 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: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -67.930680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.930680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.930680 (E_RNA) where: Base-Base interactions energy: -18.786 where: short stacking energy: -18.466 Base-Backbone interact. energy: 0.118 local terms energy: -49.262870 where: bonds (distance) C4'-P energy: -10.341 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -9.723 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: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -67.934512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.934512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.934512 (E_RNA) where: Base-Base interactions energy: -26.762 where: short stacking energy: -20.237 Base-Backbone interact. energy: -0.028 local terms energy: -41.144628 where: bonds (distance) C4'-P energy: -11.231 bonds (distance) P-C4' energy: -11.935 flat angles C4'-P-C4' energy: -7.151 flat angles P-C4'-P energy: -8.548 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: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -136.173977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.173977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.173977 (E_RNA) where: Base-Base interactions energy: -58.757 where: short stacking energy: -58.757 Base-Backbone interact. energy: -0.000 local terms energy: -77.416359 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -126.068298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.068298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.068298 (E_RNA) where: Base-Base interactions energy: -60.398 where: short stacking energy: -37.926 Base-Backbone interact. energy: -0.141 local terms energy: -65.528891 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -7.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -95.394279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.394279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.394279 (E_RNA) where: Base-Base interactions energy: -33.544 where: short stacking energy: -33.544 Base-Backbone interact. energy: 0.305 local terms energy: -62.156095 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -9.314 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: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -106.820682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.820682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.820682 (E_RNA) where: Base-Base interactions energy: -42.744 where: short stacking energy: -42.744 Base-Backbone interact. energy: -0.173 local terms energy: -63.903654 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -10.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -85.817586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.817586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.817586 (E_RNA) where: Base-Base interactions energy: -31.688 where: short stacking energy: -26.790 Base-Backbone interact. energy: -0.211 local terms energy: -53.918722 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -11.190 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -2.599 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: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -99.207626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.207626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.207626 (E_RNA) where: Base-Base interactions energy: -44.798 where: short stacking energy: -43.473 Base-Backbone interact. energy: -0.294 local terms energy: -54.115601 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -84.025369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.025369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.025369 (E_RNA) where: Base-Base interactions energy: -33.291 where: short stacking energy: -31.480 Base-Backbone interact. energy: 0.136 local terms energy: -50.870416 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -8.917 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -6.213 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -72.280446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.280446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.280446 (E_RNA) where: Base-Base interactions energy: -25.100 where: short stacking energy: -25.100 Base-Backbone interact. energy: -0.285 local terms energy: -46.895913 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -3.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -74.765821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.765821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.765821 (E_RNA) where: Base-Base interactions energy: -23.198 where: short stacking energy: -23.198 Base-Backbone interact. energy: -0.196 local terms energy: -51.371906 where: bonds (distance) C4'-P energy: -11.508 bonds (distance) P-C4' energy: -10.359 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -3.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -65.067054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.067054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.067054 (E_RNA) where: Base-Base interactions energy: -14.167 where: short stacking energy: -14.167 Base-Backbone interact. energy: -0.072 local terms energy: -50.828868 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -7.856 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: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -128.550675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.550675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.550675 (E_RNA) where: Base-Base interactions energy: -58.727 where: short stacking energy: -58.727 Base-Backbone interact. energy: 0.802 local terms energy: -70.626284 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -12.350 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: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -111.488535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.488535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.488535 (E_RNA) where: Base-Base interactions energy: -48.559 where: short stacking energy: -41.723 Base-Backbone interact. energy: -0.004 local terms energy: -62.925005 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -9.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -107.579990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.579990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.579990 (E_RNA) where: Base-Base interactions energy: -49.409 where: short stacking energy: -42.042 Base-Backbone interact. energy: -0.018 local terms energy: -58.153397 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -8.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -94.832974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.832974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.832974 (E_RNA) where: Base-Base interactions energy: -30.685 where: short stacking energy: -30.685 Base-Backbone interact. energy: -0.003 local terms energy: -64.145584 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -8.483 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: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -99.003984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.003984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.003984 (E_RNA) where: Base-Base interactions energy: -39.919 where: short stacking energy: -39.919 Base-Backbone interact. energy: -0.183 local terms energy: -58.901980 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -4.847 tors. eta vs tors. theta energy: -10.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -92.341229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.341229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.341229 (E_RNA) where: Base-Base interactions energy: -32.220 where: short stacking energy: -31.776 Base-Backbone interact. energy: -0.011 local terms energy: -60.109802 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -7.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -83.675134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.675134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.675134 (E_RNA) where: Base-Base interactions energy: -26.360 where: short stacking energy: -23.859 Base-Backbone interact. energy: -0.137 local terms energy: -57.178302 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -11.030 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -73.321766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.321766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.321766 (E_RNA) where: Base-Base interactions energy: -24.862 where: short stacking energy: -24.862 Base-Backbone interact. energy: 0.585 local terms energy: -49.045411 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -10.312 flat angles P-C4'-P energy: -5.574 tors. eta vs tors. theta energy: -4.952 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: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -75.849060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.849060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.849060 (E_RNA) where: Base-Base interactions energy: -31.099 where: short stacking energy: -24.110 Base-Backbone interact. energy: 0.607 local terms energy: -45.357017 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -10.838 flat angles C4'-P-C4' energy: -11.236 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -0.962 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: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -72.727065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.727065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.727065 (E_RNA) where: Base-Base interactions energy: -23.189 where: short stacking energy: -22.638 Base-Backbone interact. energy: 0.137 local terms energy: -49.674744 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -10.181 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: 0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -129.073007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.073007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.073007 (E_RNA) where: Base-Base interactions energy: -57.875 where: short stacking energy: -57.875 Base-Backbone interact. energy: -0.006 local terms energy: -71.191771 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -14.320 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: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -121.882367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.882367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.882367 (E_RNA) where: Base-Base interactions energy: -57.718 where: short stacking energy: -44.948 Base-Backbone interact. energy: -0.045 local terms energy: -64.119392 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -11.550 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -15.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -100.528728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.528728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.528728 (E_RNA) where: Base-Base interactions energy: -44.306 where: short stacking energy: -35.697 Base-Backbone interact. energy: -0.052 local terms energy: -56.170722 where: bonds (distance) C4'-P energy: -10.151 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -8.184 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: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -117.449820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.449820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.449820 (E_RNA) where: Base-Base interactions energy: -61.843 where: short stacking energy: -54.373 Base-Backbone interact. energy: -0.000 local terms energy: -55.606632 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -12.297 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: -13.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -91.348029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.348029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.348029 (E_RNA) where: Base-Base interactions energy: -32.351 where: short stacking energy: -31.117 Base-Backbone interact. energy: -0.331 local terms energy: -58.666719 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -9.211 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: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -109.189629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.189629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.189629 (E_RNA) where: Base-Base interactions energy: -46.814 where: short stacking energy: -46.814 Base-Backbone interact. energy: -0.089 local terms energy: -62.286995 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -9.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -93.513937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.513937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.513937 (E_RNA) where: Base-Base interactions energy: -33.775 where: short stacking energy: -33.775 Base-Backbone interact. energy: -0.050 local terms energy: -59.689657 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -9.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -68.106344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.106344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.106344 (E_RNA) where: Base-Base interactions energy: -19.980 where: short stacking energy: -19.980 Base-Backbone interact. energy: 0.462 local terms energy: -48.587888 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -10.148 flat angles C4'-P-C4' energy: -9.509 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -77.656067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.656067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.656067 (E_RNA) where: Base-Base interactions energy: -30.674 where: short stacking energy: -30.674 Base-Backbone interact. energy: -0.118 local terms energy: -46.863827 where: bonds (distance) C4'-P energy: -9.145 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -10.625 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -7.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -65.201381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.201381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.201381 (E_RNA) where: Base-Base interactions energy: -16.475 where: short stacking energy: -16.475 Base-Backbone interact. energy: -0.067 local terms energy: -48.659592 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -4.100 tors. eta vs tors. theta energy: -1.863 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: 20 Temperature: 0.900000 Total energy: -113.411490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.411490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.411490 (E_RNA) where: Base-Base interactions energy: -49.644 where: short stacking energy: -49.644 Base-Backbone interact. energy: -0.004 local terms energy: -63.762818 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -13.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -116.801796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.801796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.801796 (E_RNA) where: Base-Base interactions energy: -49.059 where: short stacking energy: -49.059 Base-Backbone interact. energy: -0.102 local terms energy: -67.640622 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -14.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -107.804289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.804289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.804289 (E_RNA) where: Base-Base interactions energy: -45.256 where: short stacking energy: -44.548 Base-Backbone interact. energy: -0.100 local terms energy: -62.447457 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -11.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -105.405514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.405514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.405514 (E_RNA) where: Base-Base interactions energy: -44.744 where: short stacking energy: -44.744 Base-Backbone interact. energy: -0.201 local terms energy: -60.460587 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -10.079 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -11.883 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: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -98.986652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.986652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.986652 (E_RNA) where: Base-Base interactions energy: -39.536 where: short stacking energy: -39.474 Base-Backbone interact. energy: -0.002 local terms energy: -59.449306 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -7.804 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -87.347059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.347059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.347059 (E_RNA) where: Base-Base interactions energy: -27.902 where: short stacking energy: -27.902 Base-Backbone interact. energy: -0.190 local terms energy: -59.255447 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -10.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -88.356734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.356734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.356734 (E_RNA) where: Base-Base interactions energy: -28.166 where: short stacking energy: -28.166 Base-Backbone interact. energy: -0.116 local terms energy: -60.074722 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -8.988 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: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -69.018005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.018005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.018005 (E_RNA) where: Base-Base interactions energy: -23.526 where: short stacking energy: -23.526 Base-Backbone interact. energy: -0.078 local terms energy: -45.414088 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -4.712 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: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -73.403839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.403839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.403839 (E_RNA) where: Base-Base interactions energy: -21.815 where: short stacking energy: -20.592 Base-Backbone interact. energy: -0.082 local terms energy: -51.507067 where: bonds (distance) C4'-P energy: -9.988 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -8.113 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -6.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -70.828679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.828679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.828679 (E_RNA) where: Base-Base interactions energy: -28.676 where: short stacking energy: -28.676 Base-Backbone interact. energy: -0.205 local terms energy: -41.946831 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -10.084 flat angles C4'-P-C4' energy: -5.474 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -6.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -119.002178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.002178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.002178 (E_RNA) where: Base-Base interactions energy: -48.899 where: short stacking energy: -47.884 Base-Backbone interact. energy: -0.003 local terms energy: -70.100312 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -14.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -118.600215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.600215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.600215 (E_RNA) where: Base-Base interactions energy: -56.801 where: short stacking energy: -54.442 Base-Backbone interact. energy: -0.069 local terms energy: -61.730360 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -11.607 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -13.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -117.911628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.911628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.911628 (E_RNA) where: Base-Base interactions energy: -45.647 where: short stacking energy: -45.647 Base-Backbone interact. energy: -0.191 local terms energy: -72.073170 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -16.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -112.190463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.190463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.190463 (E_RNA) where: Base-Base interactions energy: -46.537 where: short stacking energy: -46.537 Base-Backbone interact. energy: -0.000 local terms energy: -65.652544 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -12.110 flat angles P-C4'-P energy: -6.547 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: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -88.580286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.580286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.580286 (E_RNA) where: Base-Base interactions energy: -30.447 where: short stacking energy: -30.447 Base-Backbone interact. energy: -0.198 local terms energy: -57.935008 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -11.797 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -6.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -91.257874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.257874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.257874 (E_RNA) where: Base-Base interactions energy: -33.524 where: short stacking energy: -33.524 Base-Backbone interact. energy: 0.392 local terms energy: -58.126554 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -6.426 tors. eta vs tors. theta energy: -8.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -81.096378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.096378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.096378 (E_RNA) where: Base-Base interactions energy: -29.919 where: short stacking energy: -29.457 Base-Backbone interact. energy: 0.243 local terms energy: -51.419612 where: bonds (distance) C4'-P energy: -10.743 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -11.458 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -7.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -71.603481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.603481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.603481 (E_RNA) where: Base-Base interactions energy: -23.191 where: short stacking energy: -23.083 Base-Backbone interact. energy: -0.095 local terms energy: -48.317771 where: bonds (distance) C4'-P energy: -10.788 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -9.305 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: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -73.632647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.632647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.632647 (E_RNA) where: Base-Base interactions energy: -30.442 where: short stacking energy: -23.158 Base-Backbone interact. energy: -0.266 local terms energy: -42.925578 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -7.023 tors. eta vs tors. theta energy: -2.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -74.554892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.554892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.554892 (E_RNA) where: Base-Base interactions energy: -25.829 where: short stacking energy: -25.799 Base-Backbone interact. energy: -0.160 local terms energy: -48.565337 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -3.148 tors. eta vs tors. theta energy: -2.929 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: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -132.073283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.073283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.073283 (E_RNA) where: Base-Base interactions energy: -60.090 where: short stacking energy: -60.090 Base-Backbone interact. energy: -0.000 local terms energy: -71.982996 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -16.348 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: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -100.301145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.301145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.301145 (E_RNA) where: Base-Base interactions energy: -39.591 where: short stacking energy: -40.191 Base-Backbone interact. energy: -0.023 local terms energy: -60.687501 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -8.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -114.439474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.439474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.439474 (E_RNA) where: Base-Base interactions energy: -48.474 where: short stacking energy: -48.474 Base-Backbone interact. energy: -0.036 local terms energy: -65.929094 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -9.715 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: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -106.954633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.954633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.954633 (E_RNA) where: Base-Base interactions energy: -43.252 where: short stacking energy: -43.252 Base-Backbone interact. energy: -0.069 local terms energy: -63.633914 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -12.523 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -10.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -95.448780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.448780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.448780 (E_RNA) where: Base-Base interactions energy: -32.848 where: short stacking energy: -32.848 Base-Backbone interact. energy: -0.032 local terms energy: -62.569163 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -10.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -89.340737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.340737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.340737 (E_RNA) where: Base-Base interactions energy: -28.311 where: short stacking energy: -29.411 Base-Backbone interact. energy: -0.114 local terms energy: -60.915277 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -7.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -76.986025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.986025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.986025 (E_RNA) where: Base-Base interactions energy: -25.095 where: short stacking energy: -24.357 Base-Backbone interact. energy: 0.428 local terms energy: -52.318889 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -5.410 tors. eta vs tors. theta energy: -1.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -70.999835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.999835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.999835 (E_RNA) where: Base-Base interactions energy: -21.789 where: short stacking energy: -21.789 Base-Backbone interact. energy: 0.228 local terms energy: -49.438891 where: bonds (distance) C4'-P energy: -11.178 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -10.091 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -4.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -76.810993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.810993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.810993 (E_RNA) where: Base-Base interactions energy: -26.254 where: short stacking energy: -26.214 Base-Backbone interact. energy: -0.164 local terms energy: -50.392518 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -9.677 flat angles P-C4'-P energy: -7.781 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: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -66.348720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.348720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.348720 (E_RNA) where: Base-Base interactions energy: -19.027 where: short stacking energy: -19.427 Base-Backbone interact. energy: 0.413 local terms energy: -47.734987 where: bonds (distance) C4'-P energy: -9.244 bonds (distance) P-C4' energy: -12.094 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -4.679 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: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -135.351268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.351268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.351268 (E_RNA) where: Base-Base interactions energy: -59.052 where: short stacking energy: -59.052 Base-Backbone interact. energy: -0.001 local terms energy: -76.298732 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -21.296 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: 23 Temperature: 0.950000 Total energy: -120.538450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.538450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.538450 (E_RNA) where: Base-Base interactions energy: -54.696 where: short stacking energy: -54.696 Base-Backbone interact. energy: -0.272 local terms energy: -65.570769 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -9.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -99.714279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.714279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.714279 (E_RNA) where: Base-Base interactions energy: -47.255 where: short stacking energy: -47.255 Base-Backbone interact. energy: -0.210 local terms energy: -52.248653 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -11.453 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -7.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -101.784772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.784772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.784772 (E_RNA) where: Base-Base interactions energy: -41.857 where: short stacking energy: -41.857 Base-Backbone interact. energy: -0.051 local terms energy: -59.877409 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -3.482 tors. eta vs tors. theta energy: -12.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -89.212909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.212909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.212909 (E_RNA) where: Base-Base interactions energy: -28.813 where: short stacking energy: -28.813 Base-Backbone interact. energy: -0.345 local terms energy: -60.054453 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -6.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -89.266637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.266637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.266637 (E_RNA) where: Base-Base interactions energy: -31.815 where: short stacking energy: -31.815 Base-Backbone interact. energy: -0.139 local terms energy: -57.312512 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -10.658 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -83.996831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.996831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.996831 (E_RNA) where: Base-Base interactions energy: -35.267 where: short stacking energy: -35.267 Base-Backbone interact. energy: 0.159 local terms energy: -48.888409 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -1.928 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: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -74.456315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.456315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.456315 (E_RNA) where: Base-Base interactions energy: -25.608 where: short stacking energy: -25.608 Base-Backbone interact. energy: -0.154 local terms energy: -48.694467 where: bonds (distance) C4'-P energy: -11.339 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -8.371 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -3.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -77.805207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.805207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.805207 (E_RNA) where: Base-Base interactions energy: -35.835 where: short stacking energy: -34.407 Base-Backbone interact. energy: -0.046 local terms energy: -41.924381 where: bonds (distance) C4'-P energy: -7.159 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -7.199 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -6.009 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: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -70.613420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.613420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.613420 (E_RNA) where: Base-Base interactions energy: -25.562 where: short stacking energy: -25.562 Base-Backbone interact. energy: -0.200 local terms energy: -44.850715 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -10.197 flat angles C4'-P-C4' energy: -9.404 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -3.132 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: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -137.663524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.663524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.663524 (E_RNA) where: Base-Base interactions energy: -60.956 where: short stacking energy: -60.956 Base-Backbone interact. energy: -0.001 local terms energy: -76.706299 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -9.884 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -119.483695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.483695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.483695 (E_RNA) where: Base-Base interactions energy: -49.806 where: short stacking energy: -49.806 Base-Backbone interact. energy: -0.097 local terms energy: -69.581215 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -10.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -120.616386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.616386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.616386 (E_RNA) where: Base-Base interactions energy: -46.708 where: short stacking energy: -46.232 Base-Backbone interact. energy: 0.573 local terms energy: -74.481134 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -15.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -93.350371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.350371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.350371 (E_RNA) where: Base-Base interactions energy: -35.928 where: short stacking energy: -34.821 Base-Backbone interact. energy: -0.059 local terms energy: -57.363101 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -10.048 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -7.900 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: 24 Temperature: 1.100000 Total energy: -92.501506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.501506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.501506 (E_RNA) where: Base-Base interactions energy: -30.566 where: short stacking energy: -30.566 Base-Backbone interact. energy: -0.007 local terms energy: -61.928275 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -11.296 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -11.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -80.284326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.284326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.284326 (E_RNA) where: Base-Base interactions energy: -32.290 where: short stacking energy: -19.381 Base-Backbone interact. energy: -0.375 local terms energy: -47.619247 where: bonds (distance) C4'-P energy: -10.631 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -1.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -80.053967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.053967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.053967 (E_RNA) where: Base-Base interactions energy: -24.533 where: short stacking energy: -24.533 Base-Backbone interact. energy: -0.205 local terms energy: -55.315837 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -2.885 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: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -77.264515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.264515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.264515 (E_RNA) where: Base-Base interactions energy: -29.009 where: short stacking energy: -28.964 Base-Backbone interact. energy: -0.129 local terms energy: -48.125705 where: bonds (distance) C4'-P energy: -10.983 bonds (distance) P-C4' energy: -11.930 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -4.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -84.340663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.340663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.340663 (E_RNA) where: Base-Base interactions energy: -32.812 where: short stacking energy: -32.808 Base-Backbone interact. energy: 0.897 local terms energy: -52.425840 where: bonds (distance) C4'-P energy: -9.005 bonds (distance) P-C4' energy: -12.023 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -7.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -81.934311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.934311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.934311 (E_RNA) where: Base-Base interactions energy: -25.778 where: short stacking energy: -25.778 Base-Backbone interact. energy: -0.031 local terms energy: -56.125722 where: bonds (distance) C4'-P energy: -9.129 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -10.015 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: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -141.062833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.062833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.062833 (E_RNA) where: Base-Base interactions energy: -58.990 where: short stacking energy: -58.990 Base-Backbone interact. energy: -0.099 local terms energy: -81.973169 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -21.732 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: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -119.455441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.455441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.455441 (E_RNA) where: Base-Base interactions energy: -50.564 where: short stacking energy: -50.564 Base-Backbone interact. energy: -0.070 local terms energy: -68.821145 where: bonds (distance) C4'-P energy: -11.537 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -15.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -108.859291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.859291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.859291 (E_RNA) where: Base-Base interactions energy: -50.062 where: short stacking energy: -50.062 Base-Backbone interact. energy: -0.066 local terms energy: -58.731197 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -10.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -114.399128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.399128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.399128 (E_RNA) where: Base-Base interactions energy: -49.323 where: short stacking energy: -49.323 Base-Backbone interact. energy: -0.008 local terms energy: -65.067317 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -12.434 flat angles C4'-P-C4' energy: -11.745 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -17.366 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: 25 Temperature: 1.100000 Total energy: -87.881162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.881162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.881162 (E_RNA) where: Base-Base interactions energy: -35.275 where: short stacking energy: -32.553 Base-Backbone interact. energy: 0.245 local terms energy: -52.851286 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -11.982 flat angles C4'-P-C4' energy: -10.577 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -9.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -91.826037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.826037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.826037 (E_RNA) where: Base-Base interactions energy: -35.833 where: short stacking energy: -34.832 Base-Backbone interact. energy: -0.263 local terms energy: -55.729570 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -5.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -80.379552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.379552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.379552 (E_RNA) where: Base-Base interactions energy: -27.504 where: short stacking energy: -23.976 Base-Backbone interact. energy: -0.194 local terms energy: -52.682243 where: bonds (distance) C4'-P energy: -9.205 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -6.458 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: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -73.038904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.038904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.038904 (E_RNA) where: Base-Base interactions energy: -22.352 where: short stacking energy: -20.899 Base-Backbone interact. energy: -0.110 local terms energy: -50.576635 where: bonds (distance) C4'-P energy: -9.897 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -8.842 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -5.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -76.515016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.515016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.515016 (E_RNA) where: Base-Base interactions energy: -30.003 where: short stacking energy: -30.003 Base-Backbone interact. energy: -0.157 local terms energy: -46.355684 where: bonds (distance) C4'-P energy: -11.926 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -8.749 flat angles P-C4'-P energy: -6.894 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: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -70.880652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.880652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.880652 (E_RNA) where: Base-Base interactions energy: -30.242 where: short stacking energy: -30.242 Base-Backbone interact. energy: -0.079 local terms energy: -40.559908 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -8.293 flat angles C4'-P-C4' energy: -8.441 flat angles P-C4'-P energy: -5.926 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: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -117.906357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.906357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.906357 (E_RNA) where: Base-Base interactions energy: -55.461 where: short stacking energy: -55.461 Base-Backbone interact. energy: -0.007 local terms energy: -62.438722 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -13.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -111.900340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.900340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.900340 (E_RNA) where: Base-Base interactions energy: -50.460 where: short stacking energy: -48.728 Base-Backbone interact. energy: -0.112 local terms energy: -61.328368 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -10.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -104.608728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.608728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.608728 (E_RNA) where: Base-Base interactions energy: -38.644 where: short stacking energy: -38.644 Base-Backbone interact. energy: -0.008 local terms energy: -65.956679 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -11.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -101.334113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.334113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.334113 (E_RNA) where: Base-Base interactions energy: -40.496 where: short stacking energy: -42.296 Base-Backbone interact. energy: -0.250 local terms energy: -60.588751 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -10.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -87.538445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.538445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.538445 (E_RNA) where: Base-Base interactions energy: -37.317 where: short stacking energy: -32.264 Base-Backbone interact. energy: -0.147 local terms energy: -50.074107 where: bonds (distance) C4'-P energy: -5.974 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -5.224 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: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -92.704802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.704802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.704802 (E_RNA) where: Base-Base interactions energy: -33.414 where: short stacking energy: -33.414 Base-Backbone interact. energy: -0.022 local terms energy: -59.269149 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -11.619 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -11.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -79.421803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.421803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.421803 (E_RNA) where: Base-Base interactions energy: -31.327 where: short stacking energy: -28.093 Base-Backbone interact. energy: -0.307 local terms energy: -47.787719 where: bonds (distance) C4'-P energy: -8.490 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -2.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -88.009816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.009816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.009816 (E_RNA) where: Base-Base interactions energy: -31.288 where: short stacking energy: -31.288 Base-Backbone interact. energy: -0.287 local terms energy: -56.434210 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -9.821 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: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -71.388490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.388490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.388490 (E_RNA) where: Base-Base interactions energy: -25.939 where: short stacking energy: -25.939 Base-Backbone interact. energy: -0.006 local terms energy: -45.443388 where: bonds (distance) C4'-P energy: -11.126 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -12.155 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: 0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -65.887351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.887351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.887351 (E_RNA) where: Base-Base interactions energy: -18.653 where: short stacking energy: -18.409 Base-Backbone interact. energy: 0.750 local terms energy: -47.984896 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -12.057 flat angles C4'-P-C4' energy: -9.036 flat angles P-C4'-P energy: -10.009 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: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -119.037985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.037985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.037985 (E_RNA) where: Base-Base interactions energy: -47.229 where: short stacking energy: -47.229 Base-Backbone interact. energy: -0.006 local terms energy: -71.802693 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -14.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -118.516011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.516011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.516011 (E_RNA) where: Base-Base interactions energy: -55.625 where: short stacking energy: -54.121 Base-Backbone interact. energy: -0.086 local terms energy: -62.804765 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -10.518 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -13.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -106.377917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.377917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.377917 (E_RNA) where: Base-Base interactions energy: -46.847 where: short stacking energy: -43.097 Base-Backbone interact. energy: -0.018 local terms energy: -59.512711 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -11.806 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -10.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -92.614305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.614305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.614305 (E_RNA) where: Base-Base interactions energy: -33.459 where: short stacking energy: -33.459 Base-Backbone interact. energy: 0.026 local terms energy: -59.181896 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -9.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -107.004683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.004683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.004683 (E_RNA) where: Base-Base interactions energy: -40.301 where: short stacking energy: -40.301 Base-Backbone interact. energy: -0.001 local terms energy: -66.702367 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -13.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -83.065825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.065825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.065825 (E_RNA) where: Base-Base interactions energy: -26.882 where: short stacking energy: -26.882 Base-Backbone interact. energy: -0.246 local terms energy: -55.937797 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -5.661 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: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -89.650456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.650456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.650456 (E_RNA) where: Base-Base interactions energy: -32.372 where: short stacking energy: -32.372 Base-Backbone interact. energy: -0.044 local terms energy: -57.234484 where: bonds (distance) C4'-P energy: -9.306 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -12.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -73.509960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.509960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.509960 (E_RNA) where: Base-Base interactions energy: -28.012 where: short stacking energy: -28.012 Base-Backbone interact. energy: -0.151 local terms energy: -45.347491 where: bonds (distance) C4'-P energy: -10.424 bonds (distance) P-C4' energy: -11.047 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -5.944 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: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -71.449104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.449104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.449104 (E_RNA) where: Base-Base interactions energy: -24.282 where: short stacking energy: -24.282 Base-Backbone interact. energy: -0.183 local terms energy: -46.983496 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -12.733 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -2.698 tors. eta vs tors. theta energy: -6.105 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: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -65.186984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.186984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.186984 (E_RNA) where: Base-Base interactions energy: -20.232 where: short stacking energy: -20.232 Base-Backbone interact. energy: 0.237 local terms energy: -45.192701 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -8.320 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -115.370270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.370270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.370270 (E_RNA) where: Base-Base interactions energy: -48.446 where: short stacking energy: -48.446 Base-Backbone interact. energy: -0.075 local terms energy: -66.849150 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -10.798 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: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -113.117884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.117884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.117884 (E_RNA) where: Base-Base interactions energy: -52.117 where: short stacking energy: -44.365 Base-Backbone interact. energy: -0.061 local terms energy: -60.939683 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -9.704 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -121.114598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.114598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.114598 (E_RNA) where: Base-Base interactions energy: -52.716 where: short stacking energy: -51.278 Base-Backbone interact. energy: -0.138 local terms energy: -68.260023 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -12.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -111.854381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.854381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.854381 (E_RNA) where: Base-Base interactions energy: -49.150 where: short stacking energy: -49.150 Base-Backbone interact. energy: -0.010 local terms energy: -62.694403 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -6.069 tors. eta vs tors. theta energy: -14.648 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: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -82.007971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.007971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.007971 (E_RNA) where: Base-Base interactions energy: -27.587 where: short stacking energy: -27.587 Base-Backbone interact. energy: -0.134 local terms energy: -54.287467 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -11.608 flat angles P-C4'-P energy: -11.626 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: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -91.107227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.107227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.107227 (E_RNA) where: Base-Base interactions energy: -38.124 where: short stacking energy: -28.944 Base-Backbone interact. energy: -0.113 local terms energy: -52.869946 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -9.341 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: -10.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -91.968308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.968308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.968308 (E_RNA) where: Base-Base interactions energy: -31.336 where: short stacking energy: -31.336 Base-Backbone interact. energy: -0.080 local terms energy: -60.552216 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -10.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -72.911792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.911792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.911792 (E_RNA) where: Base-Base interactions energy: -26.463 where: short stacking energy: -26.463 Base-Backbone interact. energy: -0.634 local terms energy: -45.815042 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -1.477 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: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -73.026259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.026259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.026259 (E_RNA) where: Base-Base interactions energy: -34.393 where: short stacking energy: -24.643 Base-Backbone interact. energy: -0.165 local terms energy: -38.468328 where: bonds (distance) C4'-P energy: -5.694 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -8.883 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -1.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -69.198536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.198536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.198536 (E_RNA) where: Base-Base interactions energy: -25.173 where: short stacking energy: -22.539 Base-Backbone interact. energy: 0.150 local terms energy: -44.175332 where: bonds (distance) C4'-P energy: -9.149 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: 2.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -134.645576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.645576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.645576 (E_RNA) where: Base-Base interactions energy: -63.015 where: short stacking energy: -63.015 Base-Backbone interact. energy: -0.096 local terms energy: -71.534582 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -19.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -140.086717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.086717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.086717 (E_RNA) where: Base-Base interactions energy: -66.904 where: short stacking energy: -56.171 Base-Backbone interact. energy: -0.009 local terms energy: -73.173218 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -124.538162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.538162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.538162 (E_RNA) where: Base-Base interactions energy: -57.785 where: short stacking energy: -57.785 Base-Backbone interact. energy: -0.059 local terms energy: -66.694723 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -6.312 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -115.748899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.748899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.748899 (E_RNA) where: Base-Base interactions energy: -53.291 where: short stacking energy: -44.080 Base-Backbone interact. energy: -0.095 local terms energy: -62.363060 where: bonds (distance) C4'-P energy: -10.634 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -12.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -88.593663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.593663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.593663 (E_RNA) where: Base-Base interactions energy: -30.349 where: short stacking energy: -30.349 Base-Backbone interact. energy: -0.107 local terms energy: -58.137896 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -7.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -92.129020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.129020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.129020 (E_RNA) where: Base-Base interactions energy: -34.999 where: short stacking energy: -34.999 Base-Backbone interact. energy: -0.102 local terms energy: -57.028757 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -12.442 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -9.546 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: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -83.568496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.568496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.568496 (E_RNA) where: Base-Base interactions energy: -25.643 where: short stacking energy: -25.643 Base-Backbone interact. energy: -0.224 local terms energy: -57.700647 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -8.943 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -6.461 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: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -80.133326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.133326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.133326 (E_RNA) where: Base-Base interactions energy: -27.799 where: short stacking energy: -25.525 Base-Backbone interact. energy: -0.033 local terms energy: -52.300460 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -10.011 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -7.225 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: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -78.992519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.992519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.992519 (E_RNA) where: Base-Base interactions energy: -38.005 where: short stacking energy: -37.023 Base-Backbone interact. energy: -0.055 local terms energy: -40.931761 where: bonds (distance) C4'-P energy: -5.042 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -9.598 flat angles P-C4'-P energy: -5.862 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: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -71.105288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.105288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.105288 (E_RNA) where: Base-Base interactions energy: -23.958 where: short stacking energy: -23.958 Base-Backbone interact. energy: -0.004 local terms energy: -47.143811 where: bonds (distance) C4'-P energy: -9.923 bonds (distance) P-C4' energy: -11.170 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -4.147 tors. eta vs tors. theta energy: -6.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -128.255768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.255768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.255768 (E_RNA) where: Base-Base interactions energy: -58.948 where: short stacking energy: -58.948 Base-Backbone interact. energy: -0.007 local terms energy: -69.300607 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -16.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -116.212275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.212275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.212275 (E_RNA) where: Base-Base interactions energy: -49.212 where: short stacking energy: -45.788 Base-Backbone interact. energy: -0.086 local terms energy: -66.914692 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -12.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -112.483119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.483119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.483119 (E_RNA) where: Base-Base interactions energy: -41.711 where: short stacking energy: -41.711 Base-Backbone interact. energy: -0.077 local terms energy: -70.695095 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -14.359 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: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -92.639657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.639657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.639657 (E_RNA) where: Base-Base interactions energy: -37.629 where: short stacking energy: -37.629 Base-Backbone interact. energy: 0.122 local terms energy: -55.132111 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -4.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -107.546764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.546764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.546764 (E_RNA) where: Base-Base interactions energy: -43.005 where: short stacking energy: -43.005 Base-Backbone interact. energy: -0.473 local terms energy: -64.068296 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -12.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -87.444620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.444620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.444620 (E_RNA) where: Base-Base interactions energy: -32.585 where: short stacking energy: -31.532 Base-Backbone interact. energy: -0.212 local terms energy: -54.647764 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -11.235 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -6.523 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: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -88.700421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.700421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.700421 (E_RNA) where: Base-Base interactions energy: -27.783 where: short stacking energy: -27.783 Base-Backbone interact. energy: -0.007 local terms energy: -60.909684 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -7.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -82.466810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.466810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.466810 (E_RNA) where: Base-Base interactions energy: -30.018 where: short stacking energy: -30.018 Base-Backbone interact. energy: -0.093 local terms energy: -52.356484 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -11.395 flat angles P-C4'-P energy: -5.001 tors. eta vs tors. theta energy: -8.884 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: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -75.092949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.092949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.092949 (E_RNA) where: Base-Base interactions energy: -23.954 where: short stacking energy: -23.954 Base-Backbone interact. energy: -0.225 local terms energy: -50.913467 where: bonds (distance) C4'-P energy: -8.870 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -4.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -63.002518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.002518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.002518 (E_RNA) where: Base-Base interactions energy: -17.414 where: short stacking energy: -16.206 Base-Backbone interact. energy: -0.070 local terms energy: -45.519014 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -12.969 flat angles C4'-P-C4' energy: -11.227 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: 3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -122.333541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.333541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.333541 (E_RNA) where: Base-Base interactions energy: -49.156 where: short stacking energy: -48.849 Base-Backbone interact. energy: -0.091 local terms energy: -73.085979 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -111.148482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.148482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.148482 (E_RNA) where: Base-Base interactions energy: -45.177 where: short stacking energy: -42.831 Base-Backbone interact. energy: -0.143 local terms energy: -65.828263 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -10.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -106.888744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.888744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.888744 (E_RNA) where: Base-Base interactions energy: -46.222 where: short stacking energy: -42.259 Base-Backbone interact. energy: -0.096 local terms energy: -60.571395 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -11.997 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -92.041758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.041758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.041758 (E_RNA) where: Base-Base interactions energy: -37.985 where: short stacking energy: -37.985 Base-Backbone interact. energy: -0.150 local terms energy: -53.907689 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -10.966 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -8.167 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: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -94.449285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.449285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.449285 (E_RNA) where: Base-Base interactions energy: -33.276 where: short stacking energy: -33.276 Base-Backbone interact. energy: -0.261 local terms energy: -60.912897 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -7.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -111.224618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.224618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.224618 (E_RNA) where: Base-Base interactions energy: -53.884 where: short stacking energy: -36.727 Base-Backbone interact. energy: -0.315 local terms energy: -57.026046 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: -10.742 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: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -86.789688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.789688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.789688 (E_RNA) where: Base-Base interactions energy: -34.661 where: short stacking energy: -34.587 Base-Backbone interact. energy: -0.368 local terms energy: -51.760241 where: bonds (distance) C4'-P energy: -9.956 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -3.453 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: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -81.004172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.004172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.004172 (E_RNA) where: Base-Base interactions energy: -31.031 where: short stacking energy: -30.269 Base-Backbone interact. energy: -0.016 local terms energy: -49.957404 where: bonds (distance) C4'-P energy: -11.762 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -5.962 tors. eta vs tors. theta energy: -5.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -69.473160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.473160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.473160 (E_RNA) where: Base-Base interactions energy: -19.990 where: short stacking energy: -19.990 Base-Backbone interact. energy: -0.058 local terms energy: -49.425133 where: bonds (distance) C4'-P energy: -10.461 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -6.911 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: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -69.676584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.676584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.676584 (E_RNA) where: Base-Base interactions energy: -21.004 where: short stacking energy: -20.917 Base-Backbone interact. energy: 0.358 local terms energy: -49.029990 where: bonds (distance) C4'-P energy: -9.000 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -2.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -131.077636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.077636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.077636 (E_RNA) where: Base-Base interactions energy: -59.431 where: short stacking energy: -59.431 Base-Backbone interact. energy: -0.047 local terms energy: -71.599444 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -13.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -116.628829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.628829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.628829 (E_RNA) where: Base-Base interactions energy: -47.957 where: short stacking energy: -47.957 Base-Backbone interact. energy: -0.004 local terms energy: -68.667864 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -10.728 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -11.557 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: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -96.809156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.809156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.809156 (E_RNA) where: Base-Base interactions energy: -40.818 where: short stacking energy: -40.818 Base-Backbone interact. energy: -0.001 local terms energy: -55.989550 where: bonds (distance) C4'-P energy: -10.697 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -3.576 tors. eta vs tors. theta energy: -10.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -101.883823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.883823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.883823 (E_RNA) where: Base-Base interactions energy: -39.333 where: short stacking energy: -39.333 Base-Backbone interact. energy: -0.023 local terms energy: -62.528270 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -11.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -95.180924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.180924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.180924 (E_RNA) where: Base-Base interactions energy: -36.847 where: short stacking energy: -36.847 Base-Backbone interact. energy: -0.100 local terms energy: -58.234671 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -7.790 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: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -81.877924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.877924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.877924 (E_RNA) where: Base-Base interactions energy: -28.564 where: short stacking energy: -28.516 Base-Backbone interact. energy: -0.050 local terms energy: -53.264286 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -12.021 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -3.691 tors. eta vs tors. theta energy: -9.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -83.183096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.183096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.183096 (E_RNA) where: Base-Base interactions energy: -30.119 where: short stacking energy: -30.119 Base-Backbone interact. energy: 0.094 local terms energy: -53.158165 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -11.244 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -3.643 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: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -78.551941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.551941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.551941 (E_RNA) where: Base-Base interactions energy: -27.756 where: short stacking energy: -27.542 Base-Backbone interact. energy: -0.595 local terms energy: -50.201044 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -11.820 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -3.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -79.699803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.699803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.699803 (E_RNA) where: Base-Base interactions energy: -29.676 where: short stacking energy: -23.339 Base-Backbone interact. energy: -0.091 local terms energy: -49.932584 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -10.932 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -5.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -68.779015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.779015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.779015 (E_RNA) where: Base-Base interactions energy: -14.354 where: short stacking energy: -14.354 Base-Backbone interact. energy: 1.002 local terms energy: -55.427284 where: bonds (distance) C4'-P energy: -10.783 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -140.967922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.967922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.967922 (E_RNA) where: Base-Base interactions energy: -62.939 where: short stacking energy: -53.633 Base-Backbone interact. energy: -0.024 local terms energy: -78.004986 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -11.413 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: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -108.463033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.463033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.463033 (E_RNA) where: Base-Base interactions energy: -43.102 where: short stacking energy: -43.102 Base-Backbone interact. energy: -0.032 local terms energy: -65.328442 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -10.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -106.276549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.276549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.276549 (E_RNA) where: Base-Base interactions energy: -44.850 where: short stacking energy: -44.522 Base-Backbone interact. energy: -0.006 local terms energy: -61.420187 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -13.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -100.794141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.794141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.794141 (E_RNA) where: Base-Base interactions energy: -41.996 where: short stacking energy: -41.996 Base-Backbone interact. energy: -0.132 local terms energy: -58.666156 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -8.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -84.969013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.969013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.969013 (E_RNA) where: Base-Base interactions energy: -32.329 where: short stacking energy: -23.981 Base-Backbone interact. energy: -0.461 local terms energy: -52.179189 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: -5.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -92.923481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.923481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.923481 (E_RNA) where: Base-Base interactions energy: -30.006 where: short stacking energy: -30.006 Base-Backbone interact. energy: -0.173 local terms energy: -62.743748 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -6.383 tors. eta vs tors. theta energy: -9.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -87.759353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.759353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.759353 (E_RNA) where: Base-Base interactions energy: -29.635 where: short stacking energy: -29.635 Base-Backbone interact. energy: -0.029 local terms energy: -58.095355 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -10.055 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -84.296897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.296897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.296897 (E_RNA) where: Base-Base interactions energy: -30.562 where: short stacking energy: -30.562 Base-Backbone interact. energy: -0.119 local terms energy: -53.616218 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -10.520 flat angles P-C4'-P energy: -8.091 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: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -77.531128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.531128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.531128 (E_RNA) where: Base-Base interactions energy: -22.648 where: short stacking energy: -22.648 Base-Backbone interact. energy: -0.060 local terms energy: -54.823766 where: bonds (distance) C4'-P energy: -9.992 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -6.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -72.875994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.875994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.875994 (E_RNA) where: Base-Base interactions energy: -23.658 where: short stacking energy: -23.658 Base-Backbone interact. energy: -0.689 local terms energy: -48.529288 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -1.659 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: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -126.686570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.686570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.686570 (E_RNA) where: Base-Base interactions energy: -57.224 where: short stacking energy: -55.441 Base-Backbone interact. energy: -0.913 local terms energy: -68.548969 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -13.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -121.703243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.703243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.703243 (E_RNA) where: Base-Base interactions energy: -58.303 where: short stacking energy: -57.957 Base-Backbone interact. energy: -0.001 local terms energy: -63.398861 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -11.234 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -101.919921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.919921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.919921 (E_RNA) where: Base-Base interactions energy: -43.178 where: short stacking energy: -28.740 Base-Backbone interact. energy: -0.001 local terms energy: -58.741596 where: bonds (distance) C4'-P energy: -9.087 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -7.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -92.786179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.786179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.786179 (E_RNA) where: Base-Base interactions energy: -37.661 where: short stacking energy: -37.661 Base-Backbone interact. energy: -0.056 local terms energy: -55.068717 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -4.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -89.186526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.186526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.186526 (E_RNA) where: Base-Base interactions energy: -36.505 where: short stacking energy: -36.505 Base-Backbone interact. energy: -0.130 local terms energy: -52.552171 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -5.637 tors. eta vs tors. theta energy: -4.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -86.534956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.534956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.534956 (E_RNA) where: Base-Base interactions energy: -30.366 where: short stacking energy: -30.366 Base-Backbone interact. energy: -0.341 local terms energy: -55.827612 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -12.953 flat angles C4'-P-C4' energy: -11.686 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -5.097 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: 34 Temperature: 1.200000 Total energy: -76.941286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.941286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.941286 (E_RNA) where: Base-Base interactions energy: -28.492 where: short stacking energy: -28.492 Base-Backbone interact. energy: -0.332 local terms energy: -48.116552 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -10.103 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: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -72.700613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.700613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.700613 (E_RNA) where: Base-Base interactions energy: -27.203 where: short stacking energy: -25.321 Base-Backbone interact. energy: -0.216 local terms energy: -45.281787 where: bonds (distance) C4'-P energy: -9.947 bonds (distance) P-C4' energy: -9.603 flat angles C4'-P-C4' energy: -10.572 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -3.843 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: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -75.536464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.536464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.536464 (E_RNA) where: Base-Base interactions energy: -24.582 where: short stacking energy: -24.582 Base-Backbone interact. energy: -0.047 local terms energy: -50.907335 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -7.516 flat angles P-C4'-P energy: -10.947 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: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -73.023204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.023204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.023204 (E_RNA) where: Base-Base interactions energy: -27.298 where: short stacking energy: -25.565 Base-Backbone interact. energy: -0.877 local terms energy: -44.848064 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -10.201 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -124.208154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.208154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.208154 (E_RNA) where: Base-Base interactions energy: -56.495 where: short stacking energy: -56.495 Base-Backbone interact. energy: -0.078 local terms energy: -67.635290 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -13.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -99.285905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.285905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.285905 (E_RNA) where: Base-Base interactions energy: -35.383 where: short stacking energy: -35.383 Base-Backbone interact. energy: -0.218 local terms energy: -63.684842 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -105.562693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.562693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.562693 (E_RNA) where: Base-Base interactions energy: -43.617 where: short stacking energy: -43.617 Base-Backbone interact. energy: -0.007 local terms energy: -61.938402 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -9.000 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -10.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -106.661606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.661606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.661606 (E_RNA) where: Base-Base interactions energy: -46.140 where: short stacking energy: -35.055 Base-Backbone interact. energy: -0.268 local terms energy: -60.253877 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -10.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -93.078195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.078195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.078195 (E_RNA) where: Base-Base interactions energy: -38.051 where: short stacking energy: -37.254 Base-Backbone interact. energy: -0.141 local terms energy: -54.885564 where: bonds (distance) C4'-P energy: -7.914 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -3.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -84.798413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.798413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.798413 (E_RNA) where: Base-Base interactions energy: -26.342 where: short stacking energy: -26.342 Base-Backbone interact. energy: -0.117 local terms energy: -58.339224 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -81.312847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.312847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.312847 (E_RNA) where: Base-Base interactions energy: -33.784 where: short stacking energy: -33.784 Base-Backbone interact. energy: -0.095 local terms energy: -47.433285 where: bonds (distance) C4'-P energy: -11.587 bonds (distance) P-C4' energy: -8.835 flat angles C4'-P-C4' energy: -8.124 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -9.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -72.546174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.546174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.546174 (E_RNA) where: Base-Base interactions energy: -19.775 where: short stacking energy: -19.775 Base-Backbone interact. energy: -0.227 local terms energy: -52.543482 where: bonds (distance) C4'-P energy: -11.761 bonds (distance) P-C4' energy: -11.931 flat angles C4'-P-C4' energy: -10.546 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -6.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -70.366614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.366614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.366614 (E_RNA) where: Base-Base interactions energy: -25.149 where: short stacking energy: -25.149 Base-Backbone interact. energy: -0.364 local terms energy: -44.853794 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -4.067 tors. eta vs tors. theta energy: -2.880 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: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -78.567254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.567254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.567254 (E_RNA) where: Base-Base interactions energy: -29.620 where: short stacking energy: -30.214 Base-Backbone interact. energy: 1.170 local terms energy: -50.118162 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -9.443 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -9.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -131.495144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.495144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.495144 (E_RNA) where: Base-Base interactions energy: -57.862 where: short stacking energy: -57.862 Base-Backbone interact. energy: -0.031 local terms energy: -73.601634 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -15.782 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: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -118.543604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.543604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.543604 (E_RNA) where: Base-Base interactions energy: -57.921 where: short stacking energy: -51.269 Base-Backbone interact. energy: -0.011 local terms energy: -60.611944 where: bonds (distance) C4'-P energy: -11.914 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -10.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -117.311535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.311535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.311535 (E_RNA) where: Base-Base interactions energy: -56.557 where: short stacking energy: -47.353 Base-Backbone interact. energy: -0.207 local terms energy: -60.547935 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -14.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -100.104283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.104283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.104283 (E_RNA) where: Base-Base interactions energy: -32.759 where: short stacking energy: -32.759 Base-Backbone interact. energy: -0.108 local terms energy: -67.237032 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -11.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -90.469433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.469433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.469433 (E_RNA) where: Base-Base interactions energy: -31.279 where: short stacking energy: -26.599 Base-Backbone interact. energy: -0.291 local terms energy: -58.899136 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -102.574193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.574193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.574193 (E_RNA) where: Base-Base interactions energy: -36.540 where: short stacking energy: -36.640 Base-Backbone interact. energy: -0.001 local terms energy: -66.033043 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -10.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -82.629921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.629921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.629921 (E_RNA) where: Base-Base interactions energy: -28.644 where: short stacking energy: -28.644 Base-Backbone interact. energy: 1.701 local terms energy: -55.687304 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -6.245 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: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -82.004374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.004374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.004374 (E_RNA) where: Base-Base interactions energy: -24.548 where: short stacking energy: -24.648 Base-Backbone interact. energy: -0.123 local terms energy: -57.333443 where: bonds (distance) C4'-P energy: -11.487 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -7.047 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: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -77.258664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.258664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.258664 (E_RNA) where: Base-Base interactions energy: -26.296 where: short stacking energy: -25.413 Base-Backbone interact. energy: -0.117 local terms energy: -50.845365 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -62.983699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.983699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.983699 (E_RNA) where: Base-Base interactions energy: -18.213 where: short stacking energy: -18.213 Base-Backbone interact. energy: -0.241 local terms energy: -44.529314 where: bonds (distance) C4'-P energy: -8.167 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -0.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -121.762997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.762997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.762997 (E_RNA) where: Base-Base interactions energy: -51.310 where: short stacking energy: -51.310 Base-Backbone interact. energy: -0.000 local terms energy: -70.452660 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -14.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -114.015594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.015594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.015594 (E_RNA) where: Base-Base interactions energy: -42.526 where: short stacking energy: -42.526 Base-Backbone interact. energy: -0.142 local terms energy: -71.347715 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -13.930 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: 37 Temperature: 1.000000 Total energy: -111.736553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.736553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.736553 (E_RNA) where: Base-Base interactions energy: -48.362 where: short stacking energy: -47.513 Base-Backbone interact. energy: 0.360 local terms energy: -63.734979 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -12.821 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -14.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -97.857979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.857979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.857979 (E_RNA) where: Base-Base interactions energy: -37.940 where: short stacking energy: -37.940 Base-Backbone interact. energy: -0.080 local terms energy: -59.838306 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -10.554 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -9.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -86.403756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.403756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.403756 (E_RNA) where: Base-Base interactions energy: -28.382 where: short stacking energy: -26.849 Base-Backbone interact. energy: -0.096 local terms energy: -57.926222 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -11.288 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -8.208 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: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -88.026715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.026715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.026715 (E_RNA) where: Base-Base interactions energy: -34.501 where: short stacking energy: -30.687 Base-Backbone interact. energy: -0.037 local terms energy: -53.489110 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -8.932 flat angles P-C4'-P energy: -4.717 tors. eta vs tors. theta energy: -10.831 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: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -102.754617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.754617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.754617 (E_RNA) where: Base-Base interactions energy: -45.477 where: short stacking energy: -38.054 Base-Backbone interact. energy: -0.020 local terms energy: -57.257177 where: bonds (distance) C4'-P energy: -9.094 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -7.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -73.511778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.511778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.511778 (E_RNA) where: Base-Base interactions energy: -28.154 where: short stacking energy: -28.154 Base-Backbone interact. energy: -0.060 local terms energy: -45.298244 where: bonds (distance) C4'-P energy: -11.135 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -4.638 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: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -70.090245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.090245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.090245 (E_RNA) where: Base-Base interactions energy: -21.526 where: short stacking energy: -21.526 Base-Backbone interact. energy: -0.104 local terms energy: -48.460501 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -10.436 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: -2.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -78.427284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.427284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.427284 (E_RNA) where: Base-Base interactions energy: -23.910 where: short stacking energy: -14.112 Base-Backbone interact. energy: -0.323 local terms energy: -54.194429 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -114.873029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.873029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.873029 (E_RNA) where: Base-Base interactions energy: -50.329 where: short stacking energy: -50.329 Base-Backbone interact. energy: -0.068 local terms energy: -64.475785 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -9.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -111.601223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.601223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.601223 (E_RNA) where: Base-Base interactions energy: -41.343 where: short stacking energy: -41.144 Base-Backbone interact. energy: -0.006 local terms energy: -70.252193 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -13.082 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: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -106.550674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.550674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.550674 (E_RNA) where: Base-Base interactions energy: -47.691 where: short stacking energy: -47.634 Base-Backbone interact. energy: -0.834 local terms energy: -58.025519 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -11.627 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -10.599 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: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -101.442085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.442085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.442085 (E_RNA) where: Base-Base interactions energy: -35.939 where: short stacking energy: -35.059 Base-Backbone interact. energy: -0.040 local terms energy: -65.462363 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -11.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -87.136344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.136344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.136344 (E_RNA) where: Base-Base interactions energy: -30.069 where: short stacking energy: -30.069 Base-Backbone interact. energy: -0.139 local terms energy: -56.929198 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -7.447 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: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -92.689576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.689576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.689576 (E_RNA) where: Base-Base interactions energy: -32.768 where: short stacking energy: -32.768 Base-Backbone interact. energy: -0.068 local terms energy: -59.853020 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -7.816 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: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -77.431379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.431379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.431379 (E_RNA) where: Base-Base interactions energy: -20.651 where: short stacking energy: -20.567 Base-Backbone interact. energy: -0.133 local terms energy: -56.646945 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -3.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -72.370168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.370168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.370168 (E_RNA) where: Base-Base interactions energy: -28.315 where: short stacking energy: -28.206 Base-Backbone interact. energy: -0.156 local terms energy: -43.899523 where: bonds (distance) C4'-P energy: -9.158 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -76.679367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.679367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.679367 (E_RNA) where: Base-Base interactions energy: -27.746 where: short stacking energy: -27.746 Base-Backbone interact. energy: -0.236 local terms energy: -48.697740 where: bonds (distance) C4'-P energy: -11.157 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -4.926 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -65.109685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.109685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.109685 (E_RNA) where: Base-Base interactions energy: -19.244 where: short stacking energy: -19.244 Base-Backbone interact. energy: -0.233 local terms energy: -45.632742 where: bonds (distance) C4'-P energy: -9.868 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -11.240 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: 0.948 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: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -126.869519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.869519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.869519 (E_RNA) where: Base-Base interactions energy: -53.514 where: short stacking energy: -53.514 Base-Backbone interact. energy: -0.012 local terms energy: -73.343433 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -15.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -113.019099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.019099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.019099 (E_RNA) where: Base-Base interactions energy: -50.558 where: short stacking energy: -50.558 Base-Backbone interact. energy: -0.040 local terms energy: -62.421013 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -13.499 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: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -112.869895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.869895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.869895 (E_RNA) where: Base-Base interactions energy: -53.692 where: short stacking energy: -50.522 Base-Backbone interact. energy: -0.052 local terms energy: -59.126566 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -10.599 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -11.444 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: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -97.096099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.096099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.096099 (E_RNA) where: Base-Base interactions energy: -41.325 where: short stacking energy: -38.268 Base-Backbone interact. energy: -0.072 local terms energy: -55.699906 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -8.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -88.106862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.106862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.106862 (E_RNA) where: Base-Base interactions energy: -34.333 where: short stacking energy: -34.333 Base-Backbone interact. energy: -0.015 local terms energy: -53.759177 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -10.552 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -7.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -100.143944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.143944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.143944 (E_RNA) where: Base-Base interactions energy: -44.132 where: short stacking energy: -44.132 Base-Backbone interact. energy: -0.070 local terms energy: -55.942094 where: bonds (distance) C4'-P energy: -6.847 bonds (distance) P-C4' energy: -12.495 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -15.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -79.278937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.278937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.278937 (E_RNA) where: Base-Base interactions energy: -29.520 where: short stacking energy: -29.520 Base-Backbone interact. energy: -0.129 local terms energy: -49.629489 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -9.591 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: -8.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -90.567080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.567080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.567080 (E_RNA) where: Base-Base interactions energy: -33.211 where: short stacking energy: -33.211 Base-Backbone interact. energy: 0.391 local terms energy: -57.747190 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -8.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -73.135672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.135672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.135672 (E_RNA) where: Base-Base interactions energy: -25.335 where: short stacking energy: -25.335 Base-Backbone interact. energy: -0.221 local terms energy: -47.580321 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -1.364 tors. eta vs tors. theta energy: -5.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -56.635477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.635477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.635477 (E_RNA) where: Base-Base interactions energy: -12.260 where: short stacking energy: -12.260 Base-Backbone interact. energy: -0.331 local terms energy: -44.044045 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: 1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -119.468698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.468698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.468698 (E_RNA) where: Base-Base interactions energy: -54.738 where: short stacking energy: -54.738 Base-Backbone interact. energy: -0.081 local terms energy: -64.649055 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -11.720 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -14.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -115.503036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.503036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.503036 (E_RNA) where: Base-Base interactions energy: -46.827 where: short stacking energy: -46.827 Base-Backbone interact. energy: -0.000 local terms energy: -68.675291 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -105.080886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.080886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.080886 (E_RNA) where: Base-Base interactions energy: -41.504 where: short stacking energy: -41.504 Base-Backbone interact. energy: 0.080 local terms energy: -63.656601 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -15.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -102.247471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.247471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.247471 (E_RNA) where: Base-Base interactions energy: -42.648 where: short stacking energy: -41.863 Base-Backbone interact. energy: -0.078 local terms energy: -59.521616 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -11.730 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: -11.733 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: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -97.676688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.676688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.676688 (E_RNA) where: Base-Base interactions energy: -40.415 where: short stacking energy: -39.913 Base-Backbone interact. energy: -0.014 local terms energy: -57.247653 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -3.955 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: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -88.275836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.275836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.275836 (E_RNA) where: Base-Base interactions energy: -34.821 where: short stacking energy: -34.821 Base-Backbone interact. energy: -0.067 local terms energy: -53.387465 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -8.031 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: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -80.426227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.426227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.426227 (E_RNA) where: Base-Base interactions energy: -31.462 where: short stacking energy: -31.462 Base-Backbone interact. energy: -0.094 local terms energy: -48.870465 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -10.704 flat angles C4'-P-C4' energy: -11.375 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -7.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -76.119337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.119337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.119337 (E_RNA) where: Base-Base interactions energy: -27.330 where: short stacking energy: -27.330 Base-Backbone interact. energy: -0.316 local terms energy: -48.473639 where: bonds (distance) C4'-P energy: -8.277 bonds (distance) P-C4' energy: -11.746 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -1.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -71.978662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.978662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.978662 (E_RNA) where: Base-Base interactions energy: -25.236 where: short stacking energy: -23.837 Base-Backbone interact. energy: -0.187 local terms energy: -46.555756 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -6.716 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: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -77.270385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.270385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.270385 (E_RNA) where: Base-Base interactions energy: -28.862 where: short stacking energy: -28.862 Base-Backbone interact. energy: -0.110 local terms energy: -48.298388 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -9.133 flat angles C4'-P-C4' energy: -10.793 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -126.563353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.563353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.563353 (E_RNA) where: Base-Base interactions energy: -52.196 where: short stacking energy: -52.196 Base-Backbone interact. energy: -0.399 local terms energy: -73.968175 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -16.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -116.301054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.301054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.301054 (E_RNA) where: Base-Base interactions energy: -55.756 where: short stacking energy: -48.971 Base-Backbone interact. energy: -0.135 local terms energy: -60.410762 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -10.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -94.790870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.790870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.790870 (E_RNA) where: Base-Base interactions energy: -32.663 where: short stacking energy: -32.663 Base-Backbone interact. energy: -0.237 local terms energy: -61.890944 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -7.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -99.405325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.405325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.405325 (E_RNA) where: Base-Base interactions energy: -36.460 where: short stacking energy: -36.460 Base-Backbone interact. energy: -0.145 local terms energy: -62.801023 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -8.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -91.016098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.016098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.016098 (E_RNA) where: Base-Base interactions energy: -35.115 where: short stacking energy: -35.115 Base-Backbone interact. energy: -0.015 local terms energy: -55.886016 where: bonds (distance) C4'-P energy: -10.805 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -7.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -99.258000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.258000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.258000 (E_RNA) where: Base-Base interactions energy: -45.538 where: short stacking energy: -44.590 Base-Backbone interact. energy: -0.742 local terms energy: -52.978279 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -12.608 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -9.840 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: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -78.269527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.269527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.269527 (E_RNA) where: Base-Base interactions energy: -28.297 where: short stacking energy: -26.238 Base-Backbone interact. energy: -0.107 local terms energy: -49.866010 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -3.743 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: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -77.130147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.130147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.130147 (E_RNA) where: Base-Base interactions energy: -25.101 where: short stacking energy: -24.844 Base-Backbone interact. energy: 0.164 local terms energy: -52.193234 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -6.684 tors. eta vs tors. theta energy: -2.287 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: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -82.354758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.354758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.354758 (E_RNA) where: Base-Base interactions energy: -35.739 where: short stacking energy: -35.020 Base-Backbone interact. energy: -0.289 local terms energy: -46.326709 where: bonds (distance) C4'-P energy: -9.492 bonds (distance) P-C4' energy: -8.568 flat angles C4'-P-C4' energy: -11.233 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -78.311703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.311703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.311703 (E_RNA) where: Base-Base interactions energy: -26.535 where: short stacking energy: -26.535 Base-Backbone interact. energy: -0.183 local terms energy: -51.593874 where: bonds (distance) C4'-P energy: -10.842 bonds (distance) P-C4' energy: -11.628 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -8.966 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: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -124.328992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.328992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.328992 (E_RNA) where: Base-Base interactions energy: -55.255 where: short stacking energy: -55.255 Base-Backbone interact. energy: -0.002 local terms energy: -69.072884 where: bonds (distance) C4'-P energy: -10.121 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -18.398 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: 42 Temperature: 0.950000 Total energy: -114.476735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.476735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.476735 (E_RNA) where: Base-Base interactions energy: -49.523 where: short stacking energy: -49.523 Base-Backbone interact. energy: -0.053 local terms energy: -64.900396 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -12.374 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: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -90.910548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.910548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.910548 (E_RNA) where: Base-Base interactions energy: -30.630 where: short stacking energy: -30.630 Base-Backbone interact. energy: -0.219 local terms energy: -60.061574 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -2.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -93.066228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.066228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.066228 (E_RNA) where: Base-Base interactions energy: -33.320 where: short stacking energy: -33.320 Base-Backbone interact. energy: -0.025 local terms energy: -59.720896 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -4.089 tors. eta vs tors. theta energy: -12.118 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: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -102.292366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.292366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.292366 (E_RNA) where: Base-Base interactions energy: -41.728 where: short stacking energy: -41.277 Base-Backbone interact. energy: -0.062 local terms energy: -60.502235 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -11.867 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -6.462 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: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -84.920121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.920121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.920121 (E_RNA) where: Base-Base interactions energy: -25.236 where: short stacking energy: -25.236 Base-Backbone interact. energy: -0.570 local terms energy: -59.114414 where: bonds (distance) C4'-P energy: -9.801 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -8.456 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: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -80.474699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.474699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.474699 (E_RNA) where: Base-Base interactions energy: -27.152 where: short stacking energy: -26.667 Base-Backbone interact. energy: 2.042 local terms energy: -55.364540 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -4.071 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: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -81.228621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.228621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.228621 (E_RNA) where: Base-Base interactions energy: -34.632 where: short stacking energy: -34.632 Base-Backbone interact. energy: -0.005 local terms energy: -46.592180 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -11.359 flat angles C4'-P-C4' energy: -11.345 flat angles P-C4'-P energy: -3.646 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: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -72.180748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.180748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.180748 (E_RNA) where: Base-Base interactions energy: -23.005 where: short stacking energy: -23.005 Base-Backbone interact. energy: -0.002 local terms energy: -49.173027 where: bonds (distance) C4'-P energy: -9.098 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -4.554 tors. eta vs tors. theta energy: -7.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -72.155099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.155099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.155099 (E_RNA) where: Base-Base interactions energy: -23.322 where: short stacking energy: -23.322 Base-Backbone interact. energy: 0.401 local terms energy: -49.234197 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -3.533 tors. eta vs tors. theta energy: -3.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -125.760087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.760087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.760087 (E_RNA) where: Base-Base interactions energy: -52.493 where: short stacking energy: -52.493 Base-Backbone interact. energy: -0.101 local terms energy: -73.166085 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -15.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -114.654929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.654929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.654929 (E_RNA) where: Base-Base interactions energy: -44.283 where: short stacking energy: -44.283 Base-Backbone interact. energy: -0.003 local terms energy: -70.369407 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -7.489 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: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -108.344565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.344565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.344565 (E_RNA) where: Base-Base interactions energy: -47.341 where: short stacking energy: -47.341 Base-Backbone interact. energy: -0.204 local terms energy: -60.799472 where: bonds (distance) C4'-P energy: -10.547 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -7.570 tors. eta vs tors. theta energy: -11.466 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: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -106.490281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.490281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.490281 (E_RNA) where: Base-Base interactions energy: -41.727 where: short stacking energy: -40.554 Base-Backbone interact. energy: -0.046 local terms energy: -64.716780 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -11.620 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -10.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -107.547868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.547868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.547868 (E_RNA) where: Base-Base interactions energy: -49.617 where: short stacking energy: -49.617 Base-Backbone interact. energy: -0.002 local terms energy: -57.928955 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -11.638 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -11.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -88.858457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.858457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.858457 (E_RNA) where: Base-Base interactions energy: -36.172 where: short stacking energy: -34.642 Base-Backbone interact. energy: -0.852 local terms energy: -51.834092 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -4.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -71.811928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.811928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.811928 (E_RNA) where: Base-Base interactions energy: -20.106 where: short stacking energy: -19.001 Base-Backbone interact. energy: -0.297 local terms energy: -51.409030 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -10.260 flat angles P-C4'-P energy: -5.916 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: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -81.250193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.250193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.250193 (E_RNA) where: Base-Base interactions energy: -23.230 where: short stacking energy: -21.478 Base-Backbone interact. energy: -1.060 local terms energy: -56.959627 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -70.400676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.400676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.400676 (E_RNA) where: Base-Base interactions energy: -20.532 where: short stacking energy: -20.532 Base-Backbone interact. energy: -0.060 local terms energy: -49.808957 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -11.029 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -67.412098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.412098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.412098 (E_RNA) where: Base-Base interactions energy: -18.909 where: short stacking energy: -18.086 Base-Backbone interact. energy: -0.196 local terms energy: -48.306831 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -11.815 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -1.244 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: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -117.615645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.615645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.615645 (E_RNA) where: Base-Base interactions energy: -49.071 where: short stacking energy: -49.071 Base-Backbone interact. energy: -0.000 local terms energy: -68.544976 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -7.119 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: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -110.177566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.177566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.177566 (E_RNA) where: Base-Base interactions energy: -39.961 where: short stacking energy: -39.961 Base-Backbone interact. energy: -0.106 local terms energy: -70.111040 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -12.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -105.584522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.584522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.584522 (E_RNA) where: Base-Base interactions energy: -44.783 where: short stacking energy: -44.783 Base-Backbone interact. energy: -0.176 local terms energy: -60.625232 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -3.681 tors. eta vs tors. theta energy: -13.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -93.788381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.788381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.788381 (E_RNA) where: Base-Base interactions energy: -38.701 where: short stacking energy: -37.430 Base-Backbone interact. energy: 0.250 local terms energy: -55.338086 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -12.361 flat angles C4'-P-C4' energy: -11.430 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -8.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -94.554669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.554669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.554669 (E_RNA) where: Base-Base interactions energy: -37.243 where: short stacking energy: -37.243 Base-Backbone interact. energy: -0.150 local terms energy: -57.161722 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -7.439 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: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -90.659540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.659540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.659540 (E_RNA) where: Base-Base interactions energy: -42.386 where: short stacking energy: -42.386 Base-Backbone interact. energy: -0.275 local terms energy: -47.999327 where: bonds (distance) C4'-P energy: -10.737 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -11.845 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -3.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -74.655713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.655713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.655713 (E_RNA) where: Base-Base interactions energy: -25.038 where: short stacking energy: -25.038 Base-Backbone interact. energy: -0.078 local terms energy: -49.539286 where: bonds (distance) C4'-P energy: -11.294 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -5.187 tors. eta vs tors. theta energy: -4.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -76.472577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.472577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.472577 (E_RNA) where: Base-Base interactions energy: -28.269 where: short stacking energy: -21.254 Base-Backbone interact. energy: -0.142 local terms energy: -48.060878 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -7.572 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: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -74.207563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.207563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.207563 (E_RNA) where: Base-Base interactions energy: -25.526 where: short stacking energy: -25.526 Base-Backbone interact. energy: 0.098 local terms energy: -48.779019 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -8.186 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -1.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -64.936967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.936967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.936967 (E_RNA) where: Base-Base interactions energy: -17.343 where: short stacking energy: -15.057 Base-Backbone interact. energy: -0.115 local terms energy: -47.478847 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -9.557 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: 0.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -109.881942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.881942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.881942 (E_RNA) where: Base-Base interactions energy: -49.713 where: short stacking energy: -49.713 Base-Backbone interact. energy: -0.121 local terms energy: -60.047846 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -9.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -110.370440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.370440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.370440 (E_RNA) where: Base-Base interactions energy: -43.839 where: short stacking energy: -43.839 Base-Backbone interact. energy: -0.023 local terms energy: -66.508821 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -8.440 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: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -90.025172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.025172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.025172 (E_RNA) where: Base-Base interactions energy: -34.300 where: short stacking energy: -34.300 Base-Backbone interact. energy: 1.002 local terms energy: -56.727001 where: bonds (distance) C4'-P energy: -11.168 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -9.757 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: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -110.434795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.434795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.434795 (E_RNA) where: Base-Base interactions energy: -54.346 where: short stacking energy: -44.477 Base-Backbone interact. energy: -0.010 local terms energy: -56.079004 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -11.770 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -9.754 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: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -82.297544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.297544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.297544 (E_RNA) where: Base-Base interactions energy: -27.544 where: short stacking energy: -24.932 Base-Backbone interact. energy: -0.371 local terms energy: -54.382966 where: bonds (distance) C4'-P energy: -11.032 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -8.857 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: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -73.200206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.200206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.200206 (E_RNA) where: Base-Base interactions energy: -23.495 where: short stacking energy: -22.766 Base-Backbone interact. energy: -0.470 local terms energy: -49.235496 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -10.872 flat angles P-C4'-P energy: -11.332 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: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -79.704582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.704582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.704582 (E_RNA) where: Base-Base interactions energy: -27.638 where: short stacking energy: -27.638 Base-Backbone interact. energy: 0.295 local terms energy: -52.360666 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -10.392 flat angles P-C4'-P energy: -9.081 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: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -77.701965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.701965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.701965 (E_RNA) where: Base-Base interactions energy: -24.180 where: short stacking energy: -24.180 Base-Backbone interact. energy: -0.069 local terms energy: -53.452731 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -3.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -70.265464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.265464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.265464 (E_RNA) where: Base-Base interactions energy: -21.051 where: short stacking energy: -19.641 Base-Backbone interact. energy: 0.515 local terms energy: -49.729562 where: bonds (distance) C4'-P energy: -10.846 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -11.234 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -3.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -69.237876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.237876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.237876 (E_RNA) where: Base-Base interactions energy: -21.764 where: short stacking energy: -21.764 Base-Backbone interact. energy: -0.072 local terms energy: -47.402299 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -1.374 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: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -124.732734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.732734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.732734 (E_RNA) where: Base-Base interactions energy: -51.776 where: short stacking energy: -48.585 Base-Backbone interact. energy: -0.077 local terms energy: -72.879604 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -14.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -114.055625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.055625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.055625 (E_RNA) where: Base-Base interactions energy: -51.117 where: short stacking energy: -51.117 Base-Backbone interact. energy: -0.103 local terms energy: -62.835183 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -10.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -111.256127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.256127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.256127 (E_RNA) where: Base-Base interactions energy: -47.416 where: short stacking energy: -47.416 Base-Backbone interact. energy: -0.035 local terms energy: -63.805618 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -10.107 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -15.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -94.655169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.655169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.655169 (E_RNA) where: Base-Base interactions energy: -41.840 where: short stacking energy: -29.478 Base-Backbone interact. energy: -0.025 local terms energy: -52.790078 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -11.972 flat angles C4'-P-C4' energy: -8.188 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -9.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -85.488822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.488822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.488822 (E_RNA) where: Base-Base interactions energy: -31.182 where: short stacking energy: -28.886 Base-Backbone interact. energy: -0.352 local terms energy: -53.955629 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -9.904 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -8.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -83.802148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.802148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.802148 (E_RNA) where: Base-Base interactions energy: -29.088 where: short stacking energy: -27.814 Base-Backbone interact. energy: -0.186 local terms energy: -54.528067 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -2.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -85.752327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.752327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.752327 (E_RNA) where: Base-Base interactions energy: -32.433 where: short stacking energy: -32.433 Base-Backbone interact. energy: -0.053 local terms energy: -53.266361 where: bonds (distance) C4'-P energy: -10.611 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -10.059 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: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -81.604557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.604557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.604557 (E_RNA) where: Base-Base interactions energy: -30.139 where: short stacking energy: -30.139 Base-Backbone interact. energy: -0.118 local terms energy: -51.347630 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -11.403 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -7.470 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: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -71.440973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.440973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.440973 (E_RNA) where: Base-Base interactions energy: -20.459 where: short stacking energy: -17.753 Base-Backbone interact. energy: -0.311 local terms energy: -50.671169 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -7.818 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: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -64.953798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.953798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.953798 (E_RNA) where: Base-Base interactions energy: -15.042 where: short stacking energy: -10.416 Base-Backbone interact. energy: -0.975 local terms energy: -48.936752 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -10.704 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -136.250169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.250169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.250169 (E_RNA) where: Base-Base interactions energy: -67.953 where: short stacking energy: -55.377 Base-Backbone interact. energy: -0.179 local terms energy: -68.118376 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -16.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -110.748938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.748938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.748938 (E_RNA) where: Base-Base interactions energy: -45.569 where: short stacking energy: -42.763 Base-Backbone interact. energy: -0.162 local terms energy: -65.017422 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -11.985 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -16.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -110.503089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.503089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.503089 (E_RNA) where: Base-Base interactions energy: -47.669 where: short stacking energy: -47.669 Base-Backbone interact. energy: -0.127 local terms energy: -62.707815 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -3.803 tors. eta vs tors. theta energy: -9.323 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: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -101.005475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.005475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.005475 (E_RNA) where: Base-Base interactions energy: -54.139 where: short stacking energy: -39.746 Base-Backbone interact. energy: -0.965 local terms energy: -45.901963 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -8.766 flat angles P-C4'-P energy: -3.649 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: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -91.518998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.518998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.518998 (E_RNA) where: Base-Base interactions energy: -35.463 where: short stacking energy: -29.689 Base-Backbone interact. energy: -1.353 local terms energy: -54.703100 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -8.914 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -12.263 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: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -95.429183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.429183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.429183 (E_RNA) where: Base-Base interactions energy: -29.618 where: short stacking energy: -29.618 Base-Backbone interact. energy: -0.060 local terms energy: -65.750367 where: bonds (distance) C4'-P energy: -11.334 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -10.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -88.679284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.679284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.679284 (E_RNA) where: Base-Base interactions energy: -37.746 where: short stacking energy: -37.746 Base-Backbone interact. energy: -0.153 local terms energy: -50.780150 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -12.838 flat angles C4'-P-C4' energy: -10.813 flat angles P-C4'-P energy: -0.150 tors. eta vs tors. theta energy: -11.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -74.150012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.150012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.150012 (E_RNA) where: Base-Base interactions energy: -24.116 where: short stacking energy: -24.116 Base-Backbone interact. energy: -0.290 local terms energy: -49.743643 where: bonds (distance) C4'-P energy: -10.360 bonds (distance) P-C4' energy: -12.893 flat angles C4'-P-C4' energy: -8.862 flat angles P-C4'-P energy: -11.447 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: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -78.056921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.056921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.056921 (E_RNA) where: Base-Base interactions energy: -32.709 where: short stacking energy: -32.709 Base-Backbone interact. energy: -0.158 local terms energy: -45.189734 where: bonds (distance) C4'-P energy: -10.263 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -9.743 flat angles P-C4'-P energy: -5.403 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: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -61.421583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.421583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.421583 (E_RNA) where: Base-Base interactions energy: -21.801 where: short stacking energy: -21.801 Base-Backbone interact. energy: -0.274 local terms energy: -39.346035 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -5.699 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -123.559688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.559688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.559688 (E_RNA) where: Base-Base interactions energy: -52.576 where: short stacking energy: -52.576 Base-Backbone interact. energy: -0.006 local terms energy: -70.978138 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -13.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -118.811977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.811977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.811977 (E_RNA) where: Base-Base interactions energy: -60.607 where: short stacking energy: -57.911 Base-Backbone interact. energy: -0.017 local terms energy: -58.187328 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -7.557 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -13.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -112.050516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.050516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.050516 (E_RNA) where: Base-Base interactions energy: -49.271 where: short stacking energy: -39.198 Base-Backbone interact. energy: -0.224 local terms energy: -62.555975 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -7.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -103.901658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.901658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.901658 (E_RNA) where: Base-Base interactions energy: -40.683 where: short stacking energy: -40.683 Base-Backbone interact. energy: -0.000 local terms energy: -63.218760 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -12.141 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: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -92.932191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.932191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.932191 (E_RNA) where: Base-Base interactions energy: -41.180 where: short stacking energy: -41.180 Base-Backbone interact. energy: -0.039 local terms energy: -51.713535 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -10.259 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -9.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -89.695297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.695297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.695297 (E_RNA) where: Base-Base interactions energy: -38.396 where: short stacking energy: -38.396 Base-Backbone interact. energy: -0.094 local terms energy: -51.204856 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -3.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -89.526813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.526813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.526813 (E_RNA) where: Base-Base interactions energy: -38.243 where: short stacking energy: -38.243 Base-Backbone interact. energy: -0.096 local terms energy: -51.188080 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -12.170 flat angles P-C4'-P energy: -6.159 tors. eta vs tors. theta energy: -6.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -82.695882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.695882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.695882 (E_RNA) where: Base-Base interactions energy: -39.614 where: short stacking energy: -32.268 Base-Backbone interact. energy: 1.226 local terms energy: -44.307790 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -11.299 flat angles C4'-P-C4' energy: -6.597 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -7.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -71.694024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.694024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.694024 (E_RNA) where: Base-Base interactions energy: -26.016 where: short stacking energy: -26.016 Base-Backbone interact. energy: -0.755 local terms energy: -44.922665 where: bonds (distance) C4'-P energy: -11.897 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -11.673 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: 0.342 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: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -76.549315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.549315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.549315 (E_RNA) where: Base-Base interactions energy: -31.589 where: short stacking energy: -30.912 Base-Backbone interact. energy: -0.064 local terms energy: -44.896368 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -9.571 flat angles C4'-P-C4' energy: -11.462 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -3.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -131.820948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.820948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.820948 (E_RNA) where: Base-Base interactions energy: -65.588 where: short stacking energy: -51.598 Base-Backbone interact. energy: -0.066 local terms energy: -66.167209 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -13.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -112.480206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.480206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.480206 (E_RNA) where: Base-Base interactions energy: -56.176 where: short stacking energy: -47.419 Base-Backbone interact. energy: -0.108 local terms energy: -56.196737 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -11.282 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: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -104.125897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.125897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.125897 (E_RNA) where: Base-Base interactions energy: -47.533 where: short stacking energy: -44.311 Base-Backbone interact. energy: -0.185 local terms energy: -56.407895 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -12.598 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -7.468 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: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -102.357647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.357647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.357647 (E_RNA) where: Base-Base interactions energy: -41.984 where: short stacking energy: -41.984 Base-Backbone interact. energy: -0.085 local terms energy: -60.288316 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -10.834 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -7.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -97.667298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.667298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.667298 (E_RNA) where: Base-Base interactions energy: -34.905 where: short stacking energy: -34.905 Base-Backbone interact. energy: -0.011 local terms energy: -62.750478 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -12.298 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -12.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -86.960782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.960782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.960782 (E_RNA) where: Base-Base interactions energy: -27.496 where: short stacking energy: -27.496 Base-Backbone interact. energy: -0.009 local terms energy: -59.455147 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -8.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -84.681492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.681492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.681492 (E_RNA) where: Base-Base interactions energy: -35.534 where: short stacking energy: -29.596 Base-Backbone interact. energy: -0.126 local terms energy: -49.021962 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -3.064 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: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -72.945005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.945005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.945005 (E_RNA) where: Base-Base interactions energy: -21.424 where: short stacking energy: -21.424 Base-Backbone interact. energy: -0.121 local terms energy: -51.400543 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -10.851 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: -4.710 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: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -77.853915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.853915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.853915 (E_RNA) where: Base-Base interactions energy: -26.523 where: short stacking energy: -24.633 Base-Backbone interact. energy: -0.019 local terms energy: -51.311784 where: bonds (distance) C4'-P energy: -10.954 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -74.223690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.223690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.223690 (E_RNA) where: Base-Base interactions energy: -27.816 where: short stacking energy: -26.030 Base-Backbone interact. energy: -0.012 local terms energy: -46.394871 where: bonds (distance) C4'-P energy: -10.387 bonds (distance) P-C4' energy: -10.520 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -8.171 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: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -133.137342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.137342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.137342 (E_RNA) where: Base-Base interactions energy: -68.220 where: short stacking energy: -52.434 Base-Backbone interact. energy: -0.076 local terms energy: -64.840898 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -11.960 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: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -117.742958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.742958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.742958 (E_RNA) where: Base-Base interactions energy: -45.379 where: short stacking energy: -45.379 Base-Backbone interact. energy: -0.044 local terms energy: -72.320824 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -96.269162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.269162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.269162 (E_RNA) where: Base-Base interactions energy: -35.291 where: short stacking energy: -34.644 Base-Backbone interact. energy: -0.122 local terms energy: -60.855891 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -13.129 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -8.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -98.758879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.758879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.758879 (E_RNA) where: Base-Base interactions energy: -36.884 where: short stacking energy: -36.884 Base-Backbone interact. energy: -0.024 local terms energy: -61.851448 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -11.754 flat angles P-C4'-P energy: -10.211 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: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -97.595836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.595836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.595836 (E_RNA) where: Base-Base interactions energy: -41.999 where: short stacking energy: -33.129 Base-Backbone interact. energy: -0.155 local terms energy: -55.441940 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -9.421 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: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -92.198747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.198747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.198747 (E_RNA) where: Base-Base interactions energy: -35.142 where: short stacking energy: -34.402 Base-Backbone interact. energy: 0.032 local terms energy: -57.089595 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -12.343 flat angles C4'-P-C4' energy: -10.196 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -8.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -73.589352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.589352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.589352 (E_RNA) where: Base-Base interactions energy: -27.154 where: short stacking energy: -24.650 Base-Backbone interact. energy: -0.295 local terms energy: -46.140041 where: bonds (distance) C4'-P energy: -8.962 bonds (distance) P-C4' energy: -10.054 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -4.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -66.922021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.922021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.922021 (E_RNA) where: Base-Base interactions energy: -22.121 where: short stacking energy: -11.948 Base-Backbone interact. energy: -0.203 local terms energy: -44.597912 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -7.748 flat angles P-C4'-P energy: -8.310 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: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -66.132287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.132287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.132287 (E_RNA) where: Base-Base interactions energy: -14.850 where: short stacking energy: -14.708 Base-Backbone interact. energy: -0.354 local terms energy: -50.929032 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -8.022 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -74.926295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.926295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.926295 (E_RNA) where: Base-Base interactions energy: -23.347 where: short stacking energy: -20.628 Base-Backbone interact. energy: -0.029 local terms energy: -51.550388 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -4.423 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: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -137.375470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.375470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.375470 (E_RNA) where: Base-Base interactions energy: -67.379 where: short stacking energy: -63.923 Base-Backbone interact. energy: -0.867 local terms energy: -69.129634 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -17.783 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: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -121.473791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.473791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.473791 (E_RNA) where: Base-Base interactions energy: -53.938 where: short stacking energy: -53.938 Base-Backbone interact. energy: -0.008 local terms energy: -67.527927 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -15.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -106.889701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.889701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.889701 (E_RNA) where: Base-Base interactions energy: -36.481 where: short stacking energy: -36.481 Base-Backbone interact. energy: -0.254 local terms energy: -70.153880 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -11.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -102.058333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.058333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.058333 (E_RNA) where: Base-Base interactions energy: -39.732 where: short stacking energy: -36.686 Base-Backbone interact. energy: -0.028 local terms energy: -62.298802 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -8.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -95.385112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.385112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.385112 (E_RNA) where: Base-Base interactions energy: -39.377 where: short stacking energy: -39.377 Base-Backbone interact. energy: -0.144 local terms energy: -55.864844 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -12.772 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -4.869 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: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -87.527135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.527135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.527135 (E_RNA) where: Base-Base interactions energy: -29.737 where: short stacking energy: -29.737 Base-Backbone interact. energy: -0.032 local terms energy: -57.758201 where: bonds (distance) C4'-P energy: -8.300 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -10.063 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: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -78.284661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.284661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.284661 (E_RNA) where: Base-Base interactions energy: -27.617 where: short stacking energy: -27.324 Base-Backbone interact. energy: -0.221 local terms energy: -50.446947 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -9.573 flat angles P-C4'-P energy: -10.952 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: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -83.444740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.444740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.444740 (E_RNA) where: Base-Base interactions energy: -25.374 where: short stacking energy: -25.374 Base-Backbone interact. energy: -0.002 local terms energy: -58.068433 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -2.731 tors. eta vs tors. theta energy: -9.094 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: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -81.384316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.384316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.384316 (E_RNA) where: Base-Base interactions energy: -31.565 where: short stacking energy: -31.289 Base-Backbone interact. energy: -0.079 local terms energy: -49.740310 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -10.714 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -6.544 tors. eta vs tors. theta energy: -7.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -68.552292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.552292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.552292 (E_RNA) where: Base-Base interactions energy: -15.014 where: short stacking energy: -14.205 Base-Backbone interact. energy: -0.105 local terms energy: -53.433132 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -0.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -120.079808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.079808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.079808 (E_RNA) where: Base-Base interactions energy: -54.422 where: short stacking energy: -54.422 Base-Backbone interact. energy: -0.004 local terms energy: -65.653855 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -13.183 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -15.917 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: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -139.814542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.814542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.814542 (E_RNA) where: Base-Base interactions energy: -68.468 where: short stacking energy: -66.283 Base-Backbone interact. energy: 1.143 local terms energy: -72.489400 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -8.498 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: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -109.667640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.667640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.667640 (E_RNA) where: Base-Base interactions energy: -42.787 where: short stacking energy: -39.083 Base-Backbone interact. energy: -0.044 local terms energy: -66.836580 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -12.832 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: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -114.065811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.065811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.065811 (E_RNA) where: Base-Base interactions energy: -48.810 where: short stacking energy: -48.810 Base-Backbone interact. energy: -0.087 local terms energy: -65.168517 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -12.970 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -14.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -93.653738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.653738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.653738 (E_RNA) where: Base-Base interactions energy: -39.947 where: short stacking energy: -36.940 Base-Backbone interact. energy: -0.555 local terms energy: -53.151411 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -12.422 flat angles C4'-P-C4' energy: -11.093 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -7.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -93.868268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.868268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.868268 (E_RNA) where: Base-Base interactions energy: -35.696 where: short stacking energy: -35.696 Base-Backbone interact. energy: -0.196 local terms energy: -57.976798 where: bonds (distance) C4'-P energy: -11.711 bonds (distance) P-C4' energy: -10.929 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -10.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -82.948129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.948129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.948129 (E_RNA) where: Base-Base interactions energy: -29.833 where: short stacking energy: -29.833 Base-Backbone interact. energy: -0.002 local terms energy: -53.113019 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -12.080 flat angles C4'-P-C4' energy: -12.676 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -3.376 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: 52 Temperature: 1.250000 Total energy: -71.158323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.158323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.158323 (E_RNA) where: Base-Base interactions energy: -29.386 where: short stacking energy: -21.411 Base-Backbone interact. energy: -0.298 local terms energy: -41.474402 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -8.187 flat angles P-C4'-P energy: -2.288 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: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -73.668582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.668582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.668582 (E_RNA) where: Base-Base interactions energy: -22.080 where: short stacking energy: -22.080 Base-Backbone interact. energy: 0.203 local terms energy: -51.792292 where: bonds (distance) C4'-P energy: -12.908 bonds (distance) P-C4' energy: -11.116 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -4.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -70.152782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.152782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.152782 (E_RNA) where: Base-Base interactions energy: -19.154 where: short stacking energy: -18.038 Base-Backbone interact. energy: -1.234 local terms energy: -49.764482 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -12.717 flat angles C4'-P-C4' energy: -8.096 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -127.552712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.552712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.552712 (E_RNA) where: Base-Base interactions energy: -55.332 where: short stacking energy: -55.332 Base-Backbone interact. energy: -0.025 local terms energy: -72.196274 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -123.178375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.178375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.178375 (E_RNA) where: Base-Base interactions energy: -49.212 where: short stacking energy: -49.212 Base-Backbone interact. energy: -0.888 local terms energy: -73.078639 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -8.487 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: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -112.525677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.525677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.525677 (E_RNA) where: Base-Base interactions energy: -50.364 where: short stacking energy: -50.364 Base-Backbone interact. energy: -0.097 local terms energy: -62.065540 where: bonds (distance) C4'-P energy: -9.364 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -10.921 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -15.705 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: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -94.873115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.873115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.873115 (E_RNA) where: Base-Base interactions energy: -40.585 where: short stacking energy: -40.585 Base-Backbone interact. energy: -0.097 local terms energy: -54.190956 where: bonds (distance) C4'-P energy: -8.990 bonds (distance) P-C4' energy: -11.235 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -9.024 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: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -98.803230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.803230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.803230 (E_RNA) where: Base-Base interactions energy: -44.763 where: short stacking energy: -35.395 Base-Backbone interact. energy: -0.106 local terms energy: -53.934543 where: bonds (distance) C4'-P energy: -10.203 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -11.632 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -7.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -90.114052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.114052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.114052 (E_RNA) where: Base-Base interactions energy: -36.806 where: short stacking energy: -29.381 Base-Backbone interact. energy: -0.130 local terms energy: -53.178372 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -3.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -72.556079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.556079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.556079 (E_RNA) where: Base-Base interactions energy: -23.017 where: short stacking energy: -23.017 Base-Backbone interact. energy: 0.051 local terms energy: -49.590634 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: 0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -70.227194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.227194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.227194 (E_RNA) where: Base-Base interactions energy: -18.492 where: short stacking energy: -18.492 Base-Backbone interact. energy: 0.875 local terms energy: -52.610569 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -0.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -83.483137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.483137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.483137 (E_RNA) where: Base-Base interactions energy: -31.064 where: short stacking energy: -31.064 Base-Backbone interact. energy: -0.074 local terms energy: -52.345338 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -13.108 flat angles C4'-P-C4' energy: -10.076 flat angles P-C4'-P energy: -6.439 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -81.144329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.144329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.144329 (E_RNA) where: Base-Base interactions energy: -22.966 where: short stacking energy: -22.966 Base-Backbone interact. energy: -0.035 local terms energy: -58.143261 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -8.829 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: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -130.188991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.188991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.188991 (E_RNA) where: Base-Base interactions energy: -53.891 where: short stacking energy: -53.891 Base-Backbone interact. energy: -0.000 local terms energy: -76.297884 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -11.600 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: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -120.281510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.281510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.281510 (E_RNA) where: Base-Base interactions energy: -49.784 where: short stacking energy: -49.784 Base-Backbone interact. energy: -0.149 local terms energy: -70.348503 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -13.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -105.274181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.274181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.274181 (E_RNA) where: Base-Base interactions energy: -42.496 where: short stacking energy: -36.160 Base-Backbone interact. energy: -0.328 local terms energy: -62.450598 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -9.299 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: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -92.884218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.884218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.884218 (E_RNA) where: Base-Base interactions energy: -39.893 where: short stacking energy: -39.893 Base-Backbone interact. energy: 1.385 local terms energy: -54.375479 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -5.027 tors. eta vs tors. theta energy: -7.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -90.147042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.147042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.147042 (E_RNA) where: Base-Base interactions energy: -31.880 where: short stacking energy: -31.880 Base-Backbone interact. energy: -0.013 local terms energy: -58.253838 where: bonds (distance) C4'-P energy: -8.900 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -8.491 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: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -91.752406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.752406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.752406 (E_RNA) where: Base-Base interactions energy: -39.592 where: short stacking energy: -32.951 Base-Backbone interact. energy: -0.022 local terms energy: -52.138485 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -11.366 flat angles C4'-P-C4' energy: -11.878 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -5.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -86.284350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.284350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.284350 (E_RNA) where: Base-Base interactions energy: -29.833 where: short stacking energy: -26.569 Base-Backbone interact. energy: 0.257 local terms energy: -56.708025 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -4.926 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: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -77.377388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.377388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.377388 (E_RNA) where: Base-Base interactions energy: -24.083 where: short stacking energy: -24.083 Base-Backbone interact. energy: 0.154 local terms energy: -53.449106 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -80.179389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.179389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.179389 (E_RNA) where: Base-Base interactions energy: -26.656 where: short stacking energy: -26.284 Base-Backbone interact. energy: -0.775 local terms energy: -52.748968 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -4.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -62.831024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.831024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.831024 (E_RNA) where: Base-Base interactions energy: -19.022 where: short stacking energy: -19.106 Base-Backbone interact. energy: -0.152 local terms energy: -43.657180 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -11.690 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: 3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -128.638839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.638839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.638839 (E_RNA) where: Base-Base interactions energy: -61.160 where: short stacking energy: -60.893 Base-Backbone interact. energy: -0.066 local terms energy: -67.412138 where: bonds (distance) C4'-P energy: -9.140 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -17.001 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: 55 Temperature: 0.950000 Total energy: -113.290631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.290631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.290631 (E_RNA) where: Base-Base interactions energy: -50.556 where: short stacking energy: -50.556 Base-Backbone interact. energy: -0.106 local terms energy: -62.629119 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -9.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -106.901197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.901197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.901197 (E_RNA) where: Base-Base interactions energy: -46.400 where: short stacking energy: -46.400 Base-Backbone interact. energy: -0.007 local terms energy: -60.494636 where: bonds (distance) C4'-P energy: -11.823 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -5.142 tors. eta vs tors. theta energy: -16.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -101.861990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.861990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.861990 (E_RNA) where: Base-Base interactions energy: -36.546 where: short stacking energy: -36.546 Base-Backbone interact. energy: -0.008 local terms energy: -65.308130 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -10.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -95.651035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.651035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.651035 (E_RNA) where: Base-Base interactions energy: -38.815 where: short stacking energy: -38.815 Base-Backbone interact. energy: -0.029 local terms energy: -56.806646 where: bonds (distance) C4'-P energy: -9.476 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -7.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -86.578470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.578470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.578470 (E_RNA) where: Base-Base interactions energy: -27.869 where: short stacking energy: -28.169 Base-Backbone interact. energy: -0.138 local terms energy: -58.571124 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -9.636 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: 55 Temperature: 1.200000 Total energy: -93.625088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.625088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.625088 (E_RNA) where: Base-Base interactions energy: -35.449 where: short stacking energy: -35.645 Base-Backbone interact. energy: -0.252 local terms energy: -57.924675 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -11.752 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -81.312891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.312891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.312891 (E_RNA) where: Base-Base interactions energy: -27.565 where: short stacking energy: -27.565 Base-Backbone interact. energy: 0.089 local terms energy: -53.837308 where: bonds (distance) C4'-P energy: -11.467 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -79.599245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.599245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.599245 (E_RNA) where: Base-Base interactions energy: -22.512 where: short stacking energy: -22.512 Base-Backbone interact. energy: -0.131 local terms energy: -56.956702 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -5.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -75.385831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.385831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.385831 (E_RNA) where: Base-Base interactions energy: -26.175 where: short stacking energy: -26.175 Base-Backbone interact. energy: -1.220 local terms energy: -47.991285 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -13.045 flat angles C4'-P-C4' energy: -11.474 flat angles P-C4'-P energy: -4.963 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: 56 Temperature: 0.900000 Total energy: -117.464095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.464095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.464095 (E_RNA) where: Base-Base interactions energy: -49.537 where: short stacking energy: -48.734 Base-Backbone interact. energy: -0.015 local terms energy: -67.911626 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -14.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -103.500591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.500591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.500591 (E_RNA) where: Base-Base interactions energy: -39.624 where: short stacking energy: -39.624 Base-Backbone interact. energy: 0.324 local terms energy: -64.200493 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -8.876 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: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -107.554297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.554297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.554297 (E_RNA) where: Base-Base interactions energy: -46.036 where: short stacking energy: -39.913 Base-Backbone interact. energy: -0.068 local terms energy: -61.449693 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -10.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -95.535927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.535927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.535927 (E_RNA) where: Base-Base interactions energy: -38.184 where: short stacking energy: -38.184 Base-Backbone interact. energy: -0.161 local terms energy: -57.190465 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -9.982 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -6.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -105.814981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.814981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.814981 (E_RNA) where: Base-Base interactions energy: -50.418 where: short stacking energy: -39.567 Base-Backbone interact. energy: -0.180 local terms energy: -55.216569 where: bonds (distance) C4'-P energy: -11.769 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -6.809 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -13.812 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: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -100.161666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.161666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.161666 (E_RNA) where: Base-Base interactions energy: -46.024 where: short stacking energy: -31.318 Base-Backbone interact. energy: -0.269 local terms energy: -53.868698 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -11.527 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -6.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -76.987939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.987939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.987939 (E_RNA) where: Base-Base interactions energy: -27.726 where: short stacking energy: -27.726 Base-Backbone interact. energy: -0.055 local terms energy: -49.207600 where: bonds (distance) C4'-P energy: -12.407 bonds (distance) P-C4' energy: -12.087 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -4.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -80.461866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.461866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.461866 (E_RNA) where: Base-Base interactions energy: -28.123 where: short stacking energy: -26.375 Base-Backbone interact. energy: -0.259 local terms energy: -52.079819 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -8.070 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: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -73.484582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.484582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.484582 (E_RNA) where: Base-Base interactions energy: -28.743 where: short stacking energy: -28.743 Base-Backbone interact. energy: -0.044 local terms energy: -44.697132 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -7.378 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -4.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -66.550956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.550956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.550956 (E_RNA) where: Base-Base interactions energy: -18.214 where: short stacking energy: -18.214 Base-Backbone interact. energy: -0.981 local terms energy: -47.355856 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -4.213 tors. eta vs tors. theta energy: -2.041 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: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -141.368328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.368328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.368328 (E_RNA) where: Base-Base interactions energy: -65.701 where: short stacking energy: -65.701 Base-Backbone interact. energy: -0.067 local terms energy: -75.601007 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -111.420789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.420789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.420789 (E_RNA) where: Base-Base interactions energy: -43.528 where: short stacking energy: -43.528 Base-Backbone interact. energy: -0.177 local terms energy: -67.716068 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -9.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -106.238050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.238050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.238050 (E_RNA) where: Base-Base interactions energy: -43.915 where: short stacking energy: -43.833 Base-Backbone interact. energy: -0.136 local terms energy: -62.186635 where: bonds (distance) C4'-P energy: -9.343 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -13.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -103.542326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.542326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.542326 (E_RNA) where: Base-Base interactions energy: -42.318 where: short stacking energy: -42.041 Base-Backbone interact. energy: -0.133 local terms energy: -61.091662 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -11.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -92.216774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.216774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.216774 (E_RNA) where: Base-Base interactions energy: -34.399 where: short stacking energy: -34.399 Base-Backbone interact. energy: -0.059 local terms energy: -57.758428 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -6.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -90.835298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.835298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.835298 (E_RNA) where: Base-Base interactions energy: -36.398 where: short stacking energy: -36.398 Base-Backbone interact. energy: -0.100 local terms energy: -54.336926 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -9.374 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: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -89.761264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.761264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.761264 (E_RNA) where: Base-Base interactions energy: -38.714 where: short stacking energy: -32.371 Base-Backbone interact. energy: 0.823 local terms energy: -51.871013 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -11.246 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -5.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -81.263337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.263337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.263337 (E_RNA) where: Base-Base interactions energy: -26.118 where: short stacking energy: -26.118 Base-Backbone interact. energy: 0.577 local terms energy: -55.722558 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -76.440626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.440626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.440626 (E_RNA) where: Base-Base interactions energy: -22.960 where: short stacking energy: -22.960 Base-Backbone interact. energy: -0.061 local terms energy: -53.418861 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -3.762 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: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -66.696757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.696757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.696757 (E_RNA) where: Base-Base interactions energy: -20.664 where: short stacking energy: -20.664 Base-Backbone interact. energy: -0.120 local terms energy: -45.912839 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -7.915 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: -2.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -139.232943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.232943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.232943 (E_RNA) where: Base-Base interactions energy: -61.525 where: short stacking energy: -53.617 Base-Backbone interact. energy: -0.081 local terms energy: -77.626578 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -15.229 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: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -113.410115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.410115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.410115 (E_RNA) where: Base-Base interactions energy: -47.052 where: short stacking energy: -47.052 Base-Backbone interact. energy: -0.004 local terms energy: -66.354259 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -11.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -94.499839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.499839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.499839 (E_RNA) where: Base-Base interactions energy: -39.646 where: short stacking energy: -39.646 Base-Backbone interact. energy: -0.135 local terms energy: -54.719037 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -95.682884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.682884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.682884 (E_RNA) where: Base-Base interactions energy: -36.233 where: short stacking energy: -36.233 Base-Backbone interact. energy: -0.219 local terms energy: -59.230467 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -11.385 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: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -88.610033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.610033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.610033 (E_RNA) where: Base-Base interactions energy: -32.952 where: short stacking energy: -33.052 Base-Backbone interact. energy: 0.674 local terms energy: -56.331866 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -10.606 flat angles P-C4'-P energy: -14.215 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: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -92.676254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.676254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.676254 (E_RNA) where: Base-Base interactions energy: -30.421 where: short stacking energy: -30.421 Base-Backbone interact. energy: -0.117 local terms energy: -62.138334 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -8.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -81.925489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.925489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.925489 (E_RNA) where: Base-Base interactions energy: -30.177 where: short stacking energy: -30.177 Base-Backbone interact. energy: -0.122 local terms energy: -51.626283 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -10.051 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -5.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -75.138347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.138347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.138347 (E_RNA) where: Base-Base interactions energy: -28.977 where: short stacking energy: -27.619 Base-Backbone interact. energy: -0.181 local terms energy: -45.980480 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -9.162 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -2.570 tors. eta vs tors. theta energy: -6.042 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: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -77.701087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.701087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.701087 (E_RNA) where: Base-Base interactions energy: -27.280 where: short stacking energy: -26.988 Base-Backbone interact. energy: -0.055 local terms energy: -50.365750 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -1.866 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: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -59.796199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.796199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.796199 (E_RNA) where: Base-Base interactions energy: -19.056 where: short stacking energy: -18.538 Base-Backbone interact. energy: -0.215 local terms energy: -40.525138 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -10.893 flat angles C4'-P-C4' energy: -7.512 flat angles P-C4'-P energy: -6.283 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: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -129.736124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.736124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.736124 (E_RNA) where: Base-Base interactions energy: -59.683 where: short stacking energy: -46.369 Base-Backbone interact. energy: -0.070 local terms energy: -69.982921 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -16.305 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: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -117.768804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.768804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.768804 (E_RNA) where: Base-Base interactions energy: -51.591 where: short stacking energy: -47.287 Base-Backbone interact. energy: -0.003 local terms energy: -66.174203 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -12.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -102.462339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.462339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.462339 (E_RNA) where: Base-Base interactions energy: -42.104 where: short stacking energy: -42.104 Base-Backbone interact. energy: -0.299 local terms energy: -60.058775 where: bonds (distance) C4'-P energy: -12.121 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -9.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -103.124955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.124955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.124955 (E_RNA) where: Base-Base interactions energy: -45.691 where: short stacking energy: -40.975 Base-Backbone interact. energy: -0.040 local terms energy: -57.393597 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -10.416 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -5.436 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: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -94.575947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.575947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.575947 (E_RNA) where: Base-Base interactions energy: -34.951 where: short stacking energy: -34.951 Base-Backbone interact. energy: -0.187 local terms energy: -59.437357 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -11.465 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -12.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -86.492281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.492281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.492281 (E_RNA) where: Base-Base interactions energy: -34.322 where: short stacking energy: -34.322 Base-Backbone interact. energy: -0.007 local terms energy: -52.163476 where: bonds (distance) C4'-P energy: -8.003 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -4.644 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -81.234383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.234383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.234383 (E_RNA) where: Base-Base interactions energy: -31.050 where: short stacking energy: -31.050 Base-Backbone interact. energy: -0.054 local terms energy: -50.129764 where: bonds (distance) C4'-P energy: -8.623 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -73.423127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.423127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.423127 (E_RNA) where: Base-Base interactions energy: -21.394 where: short stacking energy: -21.394 Base-Backbone interact. energy: -0.144 local terms energy: -51.885400 where: bonds (distance) C4'-P energy: -9.968 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: 0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -69.713294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.713294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.713294 (E_RNA) where: Base-Base interactions energy: -19.953 where: short stacking energy: -19.605 Base-Backbone interact. energy: -1.074 local terms energy: -48.685527 where: bonds (distance) C4'-P energy: -10.365 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -3.581 tors. eta vs tors. theta energy: -4.470 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: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -71.388838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.388838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.388838 (E_RNA) where: Base-Base interactions energy: -26.440 where: short stacking energy: -26.440 Base-Backbone interact. energy: -0.043 local terms energy: -44.906321 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -5.825 flat angles P-C4'-P energy: -4.472 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -129.295211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.295211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.295211 (E_RNA) where: Base-Base interactions energy: -64.464 where: short stacking energy: -64.464 Base-Backbone interact. energy: -0.022 local terms energy: -64.808235 where: bonds (distance) C4'-P energy: -8.095 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -106.096669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.096669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.096669 (E_RNA) where: Base-Base interactions energy: -42.717 where: short stacking energy: -42.509 Base-Backbone interact. energy: -0.087 local terms energy: -63.292908 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -10.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -105.246717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.246717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.246717 (E_RNA) where: Base-Base interactions energy: -41.860 where: short stacking energy: -41.860 Base-Backbone interact. energy: -0.000 local terms energy: -63.386797 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -10.116 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: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -87.751379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.751379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.751379 (E_RNA) where: Base-Base interactions energy: -28.823 where: short stacking energy: -28.823 Base-Backbone interact. energy: -1.280 local terms energy: -57.648795 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -7.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -94.653705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.653705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.653705 (E_RNA) where: Base-Base interactions energy: -40.114 where: short stacking energy: -40.114 Base-Backbone interact. energy: 1.223 local terms energy: -55.763030 where: bonds (distance) C4'-P energy: -8.826 bonds (distance) P-C4' energy: -12.517 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -12.750 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: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -91.031049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.031049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.031049 (E_RNA) where: Base-Base interactions energy: -31.563 where: short stacking energy: -26.672 Base-Backbone interact. energy: -0.133 local terms energy: -59.334735 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -79.992024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.992024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.992024 (E_RNA) where: Base-Base interactions energy: -32.071 where: short stacking energy: -31.813 Base-Backbone interact. energy: 0.512 local terms energy: -48.432430 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -11.602 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -3.987 tors. eta vs tors. theta energy: -6.326 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: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -68.448320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.448320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.448320 (E_RNA) where: Base-Base interactions energy: -25.468 where: short stacking energy: -24.038 Base-Backbone interact. energy: 2.341 local terms energy: -45.321291 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -10.717 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -1.737 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: 60 Temperature: 1.300000 Total energy: -81.546130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.546130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.546130 (E_RNA) where: Base-Base interactions energy: -30.774 where: short stacking energy: -30.774 Base-Backbone interact. energy: 0.051 local terms energy: -50.823325 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -11.975 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -4.327 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: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -68.245081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.245081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.245081 (E_RNA) where: Base-Base interactions energy: -20.161 where: short stacking energy: -20.038 Base-Backbone interact. energy: -0.083 local terms energy: -48.000546 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -0.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -117.826787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.826787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.826787 (E_RNA) where: Base-Base interactions energy: -48.533 where: short stacking energy: -48.533 Base-Backbone interact. energy: -0.016 local terms energy: -69.277583 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -13.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -117.475205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.475205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.475205 (E_RNA) where: Base-Base interactions energy: -47.641 where: short stacking energy: -47.641 Base-Backbone interact. energy: -0.001 local terms energy: -69.832666 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -15.846 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: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -117.037689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.037689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.037689 (E_RNA) where: Base-Base interactions energy: -48.846 where: short stacking energy: -48.846 Base-Backbone interact. energy: -0.190 local terms energy: -68.001212 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -13.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -93.443504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.443504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.443504 (E_RNA) where: Base-Base interactions energy: -33.937 where: short stacking energy: -33.420 Base-Backbone interact. energy: -0.037 local terms energy: -59.469825 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -8.435 flat angles P-C4'-P energy: -9.222 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: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -95.444091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.444091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.444091 (E_RNA) where: Base-Base interactions energy: -35.939 where: short stacking energy: -35.895 Base-Backbone interact. energy: -0.061 local terms energy: -59.443698 where: bonds (distance) C4'-P energy: -9.922 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -9.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -96.329053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.329053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.329053 (E_RNA) where: Base-Base interactions energy: -36.490 where: short stacking energy: -36.490 Base-Backbone interact. energy: -0.019 local terms energy: -59.819610 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -3.686 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: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -84.559088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.559088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.559088 (E_RNA) where: Base-Base interactions energy: -33.474 where: short stacking energy: -32.935 Base-Backbone interact. energy: -0.278 local terms energy: -50.807545 where: bonds (distance) C4'-P energy: -11.314 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -7.937 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: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -90.550907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.550907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.550907 (E_RNA) where: Base-Base interactions energy: -34.914 where: short stacking energy: -32.428 Base-Backbone interact. energy: -0.136 local terms energy: -55.501101 where: bonds (distance) C4'-P energy: -9.334 bonds (distance) P-C4' energy: -11.133 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -10.011 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: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -70.423437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.423437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.423437 (E_RNA) where: Base-Base interactions energy: -15.663 where: short stacking energy: -15.109 Base-Backbone interact. energy: -0.003 local terms energy: -54.758094 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -11.941 flat angles P-C4'-P energy: -8.907 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: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -67.645749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.645749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.645749 (E_RNA) where: Base-Base interactions energy: -18.244 where: short stacking energy: -17.470 Base-Backbone interact. energy: -0.732 local terms energy: -48.670302 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -9.068 flat angles C4'-P-C4' energy: -7.458 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -8.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -127.231004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.231004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.231004 (E_RNA) where: Base-Base interactions energy: -51.579 where: short stacking energy: -51.579 Base-Backbone interact. energy: -0.012 local terms energy: -75.639800 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -121.316279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.316279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.316279 (E_RNA) where: Base-Base interactions energy: -58.493 where: short stacking energy: -53.321 Base-Backbone interact. energy: -0.005 local terms energy: -62.818046 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -12.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -104.002236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.002236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.002236 (E_RNA) where: Base-Base interactions energy: -43.680 where: short stacking energy: -43.680 Base-Backbone interact. energy: -0.008 local terms energy: -60.314805 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -7.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -120.774610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.774610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.774610 (E_RNA) where: Base-Base interactions energy: -47.297 where: short stacking energy: -47.297 Base-Backbone interact. energy: 0.335 local terms energy: -73.812607 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -15.506 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: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -89.387648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.387648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.387648 (E_RNA) where: Base-Base interactions energy: -36.488 where: short stacking energy: -36.488 Base-Backbone interact. energy: -0.029 local terms energy: -52.870641 where: bonds (distance) C4'-P energy: -11.355 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -4.984 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: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -82.589558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.589558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.589558 (E_RNA) where: Base-Base interactions energy: -32.664 where: short stacking energy: -32.473 Base-Backbone interact. energy: -0.295 local terms energy: -49.631107 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -11.191 flat angles C4'-P-C4' energy: -10.475 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -6.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -81.098081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.098081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.098081 (E_RNA) where: Base-Base interactions energy: -27.118 where: short stacking energy: -27.118 Base-Backbone interact. energy: -0.205 local terms energy: -53.774596 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -12.505 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -2.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -71.151341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.151341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.151341 (E_RNA) where: Base-Base interactions energy: -21.081 where: short stacking energy: -13.678 Base-Backbone interact. energy: -0.192 local terms energy: -49.878644 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -10.542 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: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -75.072671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.072671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.072671 (E_RNA) where: Base-Base interactions energy: -26.666 where: short stacking energy: -26.666 Base-Backbone interact. energy: -0.095 local terms energy: -48.311048 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -8.298 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: -5.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -66.351885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.351885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.351885 (E_RNA) where: Base-Base interactions energy: -12.548 where: short stacking energy: -12.458 Base-Backbone interact. energy: -0.029 local terms energy: -53.775773 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -3.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -113.177142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.177142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.177142 (E_RNA) where: Base-Base interactions energy: -48.130 where: short stacking energy: -48.130 Base-Backbone interact. energy: -0.080 local terms energy: -64.967287 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -13.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -123.408682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.408682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.408682 (E_RNA) where: Base-Base interactions energy: -58.297 where: short stacking energy: -58.297 Base-Backbone interact. energy: -0.100 local terms energy: -65.011516 where: bonds (distance) C4'-P energy: -8.950 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -96.777887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.777887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.777887 (E_RNA) where: Base-Base interactions energy: -35.505 where: short stacking energy: -35.505 Base-Backbone interact. energy: -0.274 local terms energy: -60.999257 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -6.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -91.601971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.601971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.601971 (E_RNA) where: Base-Base interactions energy: -35.057 where: short stacking energy: -30.389 Base-Backbone interact. energy: -0.864 local terms energy: -55.681366 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -5.093 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: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -88.875291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.875291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.875291 (E_RNA) where: Base-Base interactions energy: -34.713 where: short stacking energy: -34.713 Base-Backbone interact. energy: -0.040 local terms energy: -54.122168 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -10.268 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: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -76.559625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.559625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.559625 (E_RNA) where: Base-Base interactions energy: -21.315 where: short stacking energy: -21.315 Base-Backbone interact. energy: -0.136 local terms energy: -55.109302 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -12.242 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -82.007826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.007826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.007826 (E_RNA) where: Base-Base interactions energy: -22.544 where: short stacking energy: -21.586 Base-Backbone interact. energy: -0.210 local terms energy: -59.253930 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -5.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -74.493382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.493382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.493382 (E_RNA) where: Base-Base interactions energy: -22.572 where: short stacking energy: -23.072 Base-Backbone interact. energy: -0.241 local terms energy: -51.680381 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -1.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -77.331779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.331779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.331779 (E_RNA) where: Base-Base interactions energy: -28.321 where: short stacking energy: -28.321 Base-Backbone interact. energy: -0.078 local terms energy: -48.932298 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -6.514 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -7.787 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: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -73.947520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.947520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.947520 (E_RNA) where: Base-Base interactions energy: -28.789 where: short stacking energy: -28.789 Base-Backbone interact. energy: -0.067 local terms energy: -45.091528 where: bonds (distance) C4'-P energy: -11.571 bonds (distance) P-C4' energy: -10.999 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -6.760 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: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -134.652160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.652160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.652160 (E_RNA) where: Base-Base interactions energy: -61.702 where: short stacking energy: -61.702 Base-Backbone interact. energy: -0.000 local terms energy: -72.950149 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -16.481 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: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -121.838166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.838166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.838166 (E_RNA) where: Base-Base interactions energy: -53.697 where: short stacking energy: -53.697 Base-Backbone interact. energy: -0.008 local terms energy: -68.133069 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -15.327 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: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -105.807983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.807983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.807983 (E_RNA) where: Base-Base interactions energy: -42.517 where: short stacking energy: -42.517 Base-Backbone interact. energy: -0.066 local terms energy: -63.225444 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -10.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -102.016982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.016982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.016982 (E_RNA) where: Base-Base interactions energy: -44.810 where: short stacking energy: -44.810 Base-Backbone interact. energy: -0.138 local terms energy: -57.068577 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -11.473 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -11.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -90.467575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.467575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.467575 (E_RNA) where: Base-Base interactions energy: -40.984 where: short stacking energy: -40.842 Base-Backbone interact. energy: -0.336 local terms energy: -49.147754 where: bonds (distance) C4'-P energy: -7.572 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -83.446061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.446061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.446061 (E_RNA) where: Base-Base interactions energy: -26.953 where: short stacking energy: -26.953 Base-Backbone interact. energy: -0.072 local terms energy: -56.420455 where: bonds (distance) C4'-P energy: -8.768 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -8.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -82.400023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.400023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.400023 (E_RNA) where: Base-Base interactions energy: -32.313 where: short stacking energy: -32.256 Base-Backbone interact. energy: -0.177 local terms energy: -49.910506 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -11.904 flat angles P-C4'-P energy: -6.294 tors. eta vs tors. theta energy: -8.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -66.011893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.011893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.011893 (E_RNA) where: Base-Base interactions energy: -19.045 where: short stacking energy: -19.045 Base-Backbone interact. energy: -0.322 local terms energy: -46.645048 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -10.785 flat angles C4'-P-C4' energy: -12.072 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: 1.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -72.289495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.289495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.289495 (E_RNA) where: Base-Base interactions energy: -25.382 where: short stacking energy: -23.823 Base-Backbone interact. energy: -0.356 local terms energy: -46.551457 where: bonds (distance) C4'-P energy: -9.297 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -11.075 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -1.554 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: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -70.016268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.016268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.016268 (E_RNA) where: Base-Base interactions energy: -21.365 where: short stacking energy: -21.356 Base-Backbone interact. energy: -0.499 local terms energy: -48.152363 where: bonds (distance) C4'-P energy: -9.021 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -3.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -131.269084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.269084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.269084 (E_RNA) where: Base-Base interactions energy: -55.369 where: short stacking energy: -53.927 Base-Backbone interact. energy: -0.052 local terms energy: -75.848218 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -17.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -117.320512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.320512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.320512 (E_RNA) where: Base-Base interactions energy: -53.545 where: short stacking energy: -53.545 Base-Backbone interact. energy: -0.051 local terms energy: -63.725235 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -13.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -103.922175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.922175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.922175 (E_RNA) where: Base-Base interactions energy: -40.084 where: short stacking energy: -40.084 Base-Backbone interact. energy: -0.005 local terms energy: -63.833712 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -12.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -104.546415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.546415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.546415 (E_RNA) where: Base-Base interactions energy: -40.703 where: short stacking energy: -40.703 Base-Backbone interact. energy: -0.130 local terms energy: -63.713079 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -10.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -86.588175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.588175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.588175 (E_RNA) where: Base-Base interactions energy: -27.039 where: short stacking energy: -15.050 Base-Backbone interact. energy: 0.329 local terms energy: -59.877914 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -4.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -89.588264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.588264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.588264 (E_RNA) where: Base-Base interactions energy: -38.342 where: short stacking energy: -35.675 Base-Backbone interact. energy: -0.011 local terms energy: -51.235885 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -11.561 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -4.446 tors. eta vs tors. theta energy: -7.407 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: 65 Temperature: 1.200000 Total energy: -79.171876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.171876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.171876 (E_RNA) where: Base-Base interactions energy: -28.830 where: short stacking energy: -28.830 Base-Backbone interact. energy: -0.002 local terms energy: -50.340455 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -10.890 flat angles P-C4'-P energy: -6.091 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: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -81.101483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.101483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.101483 (E_RNA) where: Base-Base interactions energy: -27.039 where: short stacking energy: -27.039 Base-Backbone interact. energy: 0.746 local terms energy: -54.808750 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -11.601 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -5.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -86.053884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.053884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.053884 (E_RNA) where: Base-Base interactions energy: -29.415 where: short stacking energy: -29.338 Base-Backbone interact. energy: -0.020 local terms energy: -56.618603 where: bonds (distance) C4'-P energy: -7.398 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -9.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -87.145109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.145109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.145109 (E_RNA) where: Base-Base interactions energy: -38.075 where: short stacking energy: -38.075 Base-Backbone interact. energy: -0.168 local terms energy: -48.901915 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -8.982 flat angles C4'-P-C4' energy: -9.912 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -9.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -124.379570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.379570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.379570 (E_RNA) where: Base-Base interactions energy: -53.234 where: short stacking energy: -53.234 Base-Backbone interact. energy: -0.006 local terms energy: -71.139431 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -11.291 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -16.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -119.823059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.823059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.823059 (E_RNA) where: Base-Base interactions energy: -52.622 where: short stacking energy: -52.622 Base-Backbone interact. energy: -0.098 local terms energy: -67.102795 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -12.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -108.806827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.806827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.806827 (E_RNA) where: Base-Base interactions energy: -48.089 where: short stacking energy: -48.089 Base-Backbone interact. energy: -0.672 local terms energy: -60.045773 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -12.059 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -11.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -93.575716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.575716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.575716 (E_RNA) where: Base-Base interactions energy: -36.226 where: short stacking energy: -36.226 Base-Backbone interact. energy: -0.001 local terms energy: -57.348631 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -13.081 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -9.002 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: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -89.693740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.693740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.693740 (E_RNA) where: Base-Base interactions energy: -31.829 where: short stacking energy: -23.782 Base-Backbone interact. energy: -0.201 local terms energy: -57.663607 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -4.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -85.728551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.728551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.728551 (E_RNA) where: Base-Base interactions energy: -34.330 where: short stacking energy: -34.330 Base-Backbone interact. energy: -0.307 local terms energy: -51.091384 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -10.199 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -6.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -82.783570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.783570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.783570 (E_RNA) where: Base-Base interactions energy: -28.443 where: short stacking energy: -28.443 Base-Backbone interact. energy: -0.103 local terms energy: -54.237259 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -6.137 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: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -80.326747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.326747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.326747 (E_RNA) where: Base-Base interactions energy: -32.845 where: short stacking energy: -32.845 Base-Backbone interact. energy: -0.124 local terms energy: -47.357954 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -3.459 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: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -66.607321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.607321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.607321 (E_RNA) where: Base-Base interactions energy: -18.842 where: short stacking energy: -19.004 Base-Backbone interact. energy: -1.226 local terms energy: -46.539408 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -11.338 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -65.929302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.929302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.929302 (E_RNA) where: Base-Base interactions energy: -15.701 where: short stacking energy: -15.701 Base-Backbone interact. energy: -0.168 local terms energy: -50.059721 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -11.534 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: 1.555 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: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -114.070776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.070776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.070776 (E_RNA) where: Base-Base interactions energy: -49.592 where: short stacking energy: -47.111 Base-Backbone interact. energy: -0.174 local terms energy: -64.304830 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -11.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -122.776369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.776369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.776369 (E_RNA) where: Base-Base interactions energy: -52.460 where: short stacking energy: -52.460 Base-Backbone interact. energy: -0.099 local terms energy: -70.217489 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -99.359556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.359556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.359556 (E_RNA) where: Base-Base interactions energy: -39.850 where: short stacking energy: -38.416 Base-Backbone interact. energy: -0.109 local terms energy: -59.400501 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -7.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -104.408978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.408978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.408978 (E_RNA) where: Base-Base interactions energy: -40.292 where: short stacking energy: -40.292 Base-Backbone interact. energy: -0.057 local terms energy: -64.059707 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: -12.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -79.901267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.901267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.901267 (E_RNA) where: Base-Base interactions energy: -31.615 where: short stacking energy: -23.344 Base-Backbone interact. energy: -0.172 local terms energy: -48.114056 where: bonds (distance) C4'-P energy: -10.672 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: 0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -93.762912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.762912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.762912 (E_RNA) where: Base-Base interactions energy: -36.549 where: short stacking energy: -36.549 Base-Backbone interact. energy: 0.590 local terms energy: -57.803756 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -10.367 flat angles C4'-P-C4' energy: -10.766 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -13.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -87.411344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.411344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.411344 (E_RNA) where: Base-Base interactions energy: -32.418 where: short stacking energy: -32.418 Base-Backbone interact. energy: -0.110 local terms energy: -54.883229 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -5.737 tors. eta vs tors. theta energy: -7.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -76.430295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.430295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.430295 (E_RNA) where: Base-Base interactions energy: -22.934 where: short stacking energy: -22.934 Base-Backbone interact. energy: 0.538 local terms energy: -54.033952 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -12.463 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -3.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -74.909290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.909290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.909290 (E_RNA) where: Base-Base interactions energy: -22.425 where: short stacking energy: -20.065 Base-Backbone interact. energy: -0.057 local terms energy: -52.427014 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -4.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -68.425554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.425554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.425554 (E_RNA) where: Base-Base interactions energy: -19.539 where: short stacking energy: -19.539 Base-Backbone interact. energy: -0.076 local terms energy: -48.810298 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -10.989 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -10.716 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: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -115.527654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.527654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.527654 (E_RNA) where: Base-Base interactions energy: -47.661 where: short stacking energy: -47.661 Base-Backbone interact. energy: -0.007 local terms energy: -67.860487 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -11.857 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: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -102.346126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.346126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.346126 (E_RNA) where: Base-Base interactions energy: -40.606 where: short stacking energy: -40.606 Base-Backbone interact. energy: -0.142 local terms energy: -61.597949 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -7.145 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: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -110.795093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.795093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.795093 (E_RNA) where: Base-Base interactions energy: -53.880 where: short stacking energy: -31.100 Base-Backbone interact. energy: -0.200 local terms energy: -56.715654 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -109.668232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.668232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.668232 (E_RNA) where: Base-Base interactions energy: -48.201 where: short stacking energy: -48.201 Base-Backbone interact. energy: -0.003 local terms energy: -61.463632 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -11.229 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: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -89.746949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.746949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.746949 (E_RNA) where: Base-Base interactions energy: -32.059 where: short stacking energy: -32.059 Base-Backbone interact. energy: -0.006 local terms energy: -57.681729 where: bonds (distance) C4'-P energy: -11.097 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -7.493 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: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -89.148080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.148080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.148080 (E_RNA) where: Base-Base interactions energy: -37.746 where: short stacking energy: -28.687 Base-Backbone interact. energy: -0.156 local terms energy: -51.245888 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -2.221 tors. eta vs tors. theta energy: -8.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -82.187209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.187209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.187209 (E_RNA) where: Base-Base interactions energy: -30.038 where: short stacking energy: -30.038 Base-Backbone interact. energy: -0.606 local terms energy: -51.543178 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -11.537 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -5.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -75.883552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.883552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.883552 (E_RNA) where: Base-Base interactions energy: -19.452 where: short stacking energy: -19.324 Base-Backbone interact. energy: -0.310 local terms energy: -56.121111 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -7.792 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: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -76.176538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.176538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.176538 (E_RNA) where: Base-Base interactions energy: -25.471 where: short stacking energy: -25.471 Base-Backbone interact. energy: -0.000 local terms energy: -50.705315 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -10.852 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -4.917 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: 68 Temperature: 1.350000 Total energy: -68.411526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.411526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.411526 (E_RNA) where: Base-Base interactions energy: -22.625 where: short stacking energy: -22.538 Base-Backbone interact. energy: -0.867 local terms energy: -44.919927 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -6.470 flat angles P-C4'-P energy: -10.072 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: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -117.489707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.489707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.489707 (E_RNA) where: Base-Base interactions energy: -46.166 where: short stacking energy: -45.974 Base-Backbone interact. energy: -0.025 local terms energy: -71.299158 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -114.104047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.104047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.104047 (E_RNA) where: Base-Base interactions energy: -52.362 where: short stacking energy: -34.350 Base-Backbone interact. energy: -0.052 local terms energy: -61.689494 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -103.015263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.015263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.015263 (E_RNA) where: Base-Base interactions energy: -39.999 where: short stacking energy: -36.199 Base-Backbone interact. energy: -0.078 local terms energy: -62.937964 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -11.101 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -7.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -100.142979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.142979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.142979 (E_RNA) where: Base-Base interactions energy: -45.208 where: short stacking energy: -45.208 Base-Backbone interact. energy: -0.054 local terms energy: -54.880869 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -6.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -89.231223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.231223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.231223 (E_RNA) where: Base-Base interactions energy: -30.859 where: short stacking energy: -30.859 Base-Backbone interact. energy: -0.106 local terms energy: -58.266166 where: bonds (distance) C4'-P energy: -10.039 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -4.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -98.480077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.480077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.480077 (E_RNA) where: Base-Base interactions energy: -34.910 where: short stacking energy: -34.910 Base-Backbone interact. energy: -0.055 local terms energy: -63.515342 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -6.955 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: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -82.760622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.760622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.760622 (E_RNA) where: Base-Base interactions energy: -27.749 where: short stacking energy: -27.749 Base-Backbone interact. energy: -0.213 local terms energy: -54.798202 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -2.548 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: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -87.337361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.337361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.337361 (E_RNA) where: Base-Base interactions energy: -40.873 where: short stacking energy: -40.873 Base-Backbone interact. energy: -0.130 local terms energy: -46.334690 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -6.120 flat angles P-C4'-P energy: -4.248 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: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -74.423257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.423257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.423257 (E_RNA) where: Base-Base interactions energy: -31.586 where: short stacking energy: -27.113 Base-Backbone interact. energy: -0.169 local terms energy: -42.667956 where: bonds (distance) C4'-P energy: -6.324 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -4.512 tors. eta vs tors. theta energy: -2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -72.791795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.791795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.791795 (E_RNA) where: Base-Base interactions energy: -29.244 where: short stacking energy: -29.244 Base-Backbone interact. energy: -0.028 local terms energy: -43.520049 where: bonds (distance) C4'-P energy: -9.139 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -5.126 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: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -115.782566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.782566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.782566 (E_RNA) where: Base-Base interactions energy: -47.227 where: short stacking energy: -47.227 Base-Backbone interact. energy: -0.242 local terms energy: -68.313704 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -10.922 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: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -121.277217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.277217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.277217 (E_RNA) where: Base-Base interactions energy: -64.662 where: short stacking energy: -51.149 Base-Backbone interact. energy: -0.059 local terms energy: -56.556119 where: bonds (distance) C4'-P energy: -10.403 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -4.020 tors. eta vs tors. theta energy: -11.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -107.291755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.291755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.291755 (E_RNA) where: Base-Base interactions energy: -43.697 where: short stacking energy: -38.657 Base-Backbone interact. energy: -0.083 local terms energy: -63.511803 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -96.000208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.000208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.000208 (E_RNA) where: Base-Base interactions energy: -37.194 where: short stacking energy: -35.958 Base-Backbone interact. energy: -0.011 local terms energy: -58.795093 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -10.868 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -9.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -95.007722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.007722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.007722 (E_RNA) where: Base-Base interactions energy: -33.659 where: short stacking energy: -32.472 Base-Backbone interact. energy: -0.273 local terms energy: -61.076050 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -8.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -103.265961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.265961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.265961 (E_RNA) where: Base-Base interactions energy: -38.771 where: short stacking energy: -38.771 Base-Backbone interact. energy: -0.049 local terms energy: -64.446038 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -11.497 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -10.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -70.218346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.218346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.218346 (E_RNA) where: Base-Base interactions energy: -24.423 where: short stacking energy: -22.880 Base-Backbone interact. energy: 3.271 local terms energy: -49.065435 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -76.075113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.075113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.075113 (E_RNA) where: Base-Base interactions energy: -24.296 where: short stacking energy: -24.296 Base-Backbone interact. energy: -0.064 local terms energy: -51.715190 where: bonds (distance) C4'-P energy: -9.820 bonds (distance) P-C4' energy: -10.642 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -7.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -72.674702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.674702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.674702 (E_RNA) where: Base-Base interactions energy: -23.049 where: short stacking energy: -23.049 Base-Backbone interact. energy: -0.011 local terms energy: -49.614118 where: bonds (distance) C4'-P energy: -5.922 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -0.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -75.065760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.065760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.065760 (E_RNA) where: Base-Base interactions energy: -19.594 where: short stacking energy: -19.594 Base-Backbone interact. energy: -0.201 local terms energy: -55.269930 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: 0.994 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: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -129.532909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.532909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.532909 (E_RNA) where: Base-Base interactions energy: -57.867 where: short stacking energy: -57.867 Base-Backbone interact. energy: 0.137 local terms energy: -71.802788 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -16.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -110.811029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.811029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.811029 (E_RNA) where: Base-Base interactions energy: -49.104 where: short stacking energy: -49.104 Base-Backbone interact. energy: -0.070 local terms energy: -61.637215 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -10.571 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: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -109.789809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.789809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.789809 (E_RNA) where: Base-Base interactions energy: -48.033 where: short stacking energy: -48.033 Base-Backbone interact. energy: -0.001 local terms energy: -61.755946 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -12.042 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -14.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -101.679009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.679009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.679009 (E_RNA) where: Base-Base interactions energy: -40.174 where: short stacking energy: -38.452 Base-Backbone interact. energy: -0.101 local terms energy: -61.404585 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -96.582252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.582252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.582252 (E_RNA) where: Base-Base interactions energy: -33.195 where: short stacking energy: -33.195 Base-Backbone interact. energy: -0.002 local terms energy: -63.385759 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -11.356 flat angles P-C4'-P energy: -10.300 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: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -86.867854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.867854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.867854 (E_RNA) where: Base-Base interactions energy: -23.587 where: short stacking energy: -22.881 Base-Backbone interact. energy: -0.205 local terms energy: -63.075614 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -7.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -89.545705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.545705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.545705 (E_RNA) where: Base-Base interactions energy: -30.411 where: short stacking energy: -30.411 Base-Backbone interact. energy: -0.442 local terms energy: -58.692641 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -74.468679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.468679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.468679 (E_RNA) where: Base-Base interactions energy: -31.056 where: short stacking energy: -31.056 Base-Backbone interact. energy: -0.017 local terms energy: -43.395535 where: bonds (distance) C4'-P energy: -10.141 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -11.130 flat angles P-C4'-P energy: -6.690 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: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -70.013946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.013946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.013946 (E_RNA) where: Base-Base interactions energy: -26.988 where: short stacking energy: -26.988 Base-Backbone interact. energy: -0.034 local terms energy: -42.992165 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -9.175 flat angles P-C4'-P energy: -6.049 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: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -66.813489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.813489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.813489 (E_RNA) where: Base-Base interactions energy: -22.072 where: short stacking energy: -19.436 Base-Backbone interact. energy: -0.683 local terms energy: -44.058620 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -10.486 flat angles P-C4'-P energy: -3.549 tors. eta vs tors. theta energy: -3.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -118.840500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.840500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.840500 (E_RNA) where: Base-Base interactions energy: -60.078 where: short stacking energy: -53.169 Base-Backbone interact. energy: -0.188 local terms energy: -58.574482 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -11.944 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -10.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -108.900907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.900907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.900907 (E_RNA) where: Base-Base interactions energy: -39.371 where: short stacking energy: -39.371 Base-Backbone interact. energy: -0.149 local terms energy: -69.380283 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -12.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -117.398144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.398144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.398144 (E_RNA) where: Base-Base interactions energy: -46.349 where: short stacking energy: -46.349 Base-Backbone interact. energy: -0.007 local terms energy: -71.041872 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -8.645 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: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -98.645283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.645283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.645283 (E_RNA) where: Base-Base interactions energy: -36.212 where: short stacking energy: -36.212 Base-Backbone interact. energy: -0.209 local terms energy: -62.224763 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -7.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -107.409159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.409159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.409159 (E_RNA) where: Base-Base interactions energy: -40.814 where: short stacking energy: -40.814 Base-Backbone interact. energy: -0.001 local terms energy: -66.594600 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -14.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -97.591673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.591673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.591673 (E_RNA) where: Base-Base interactions energy: -39.504 where: short stacking energy: -39.504 Base-Backbone interact. energy: -0.003 local terms energy: -58.084002 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -10.527 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -12.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -79.063367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.063367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.063367 (E_RNA) where: Base-Base interactions energy: -20.489 where: short stacking energy: -20.489 Base-Backbone interact. energy: -0.006 local terms energy: -58.568566 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -7.866 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: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -81.843010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.843010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.843010 (E_RNA) where: Base-Base interactions energy: -26.882 where: short stacking energy: -26.882 Base-Backbone interact. energy: 0.032 local terms energy: -54.992538 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -7.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -70.791904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.791904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.791904 (E_RNA) where: Base-Base interactions energy: -17.311 where: short stacking energy: -16.692 Base-Backbone interact. energy: -0.042 local terms energy: -53.438800 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -7.802 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: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -69.157982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.157982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.157982 (E_RNA) where: Base-Base interactions energy: -21.997 where: short stacking energy: -21.997 Base-Backbone interact. energy: -0.075 local terms energy: -47.086157 where: bonds (distance) C4'-P energy: -10.497 bonds (distance) P-C4' energy: -11.686 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -129.218286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.218286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.218286 (E_RNA) where: Base-Base interactions energy: -55.071 where: short stacking energy: -55.071 Base-Backbone interact. energy: -0.000 local terms energy: -74.146402 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -18.709 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: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -120.823922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.823922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.823922 (E_RNA) where: Base-Base interactions energy: -54.428 where: short stacking energy: -54.428 Base-Backbone interact. energy: -0.003 local terms energy: -66.392945 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -16.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -113.309816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.309816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.309816 (E_RNA) where: Base-Base interactions energy: -47.898 where: short stacking energy: -47.233 Base-Backbone interact. energy: -0.101 local terms energy: -65.310520 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -9.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -104.064247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.064247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.064247 (E_RNA) where: Base-Base interactions energy: -40.616 where: short stacking energy: -40.616 Base-Backbone interact. energy: -0.007 local terms energy: -63.441177 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -12.096 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -4.431 tors. eta vs tors. theta energy: -16.259 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: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -86.646287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.646287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.646287 (E_RNA) where: Base-Base interactions energy: -32.538 where: short stacking energy: -32.538 Base-Backbone interact. energy: -0.139 local terms energy: -53.969566 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -6.837 tors. eta vs tors. theta energy: -4.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -95.047651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.047651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.047651 (E_RNA) where: Base-Base interactions energy: -39.280 where: short stacking energy: -30.695 Base-Backbone interact. energy: -0.031 local terms energy: -55.737135 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -9.471 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -9.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -86.086737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.086737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.086737 (E_RNA) where: Base-Base interactions energy: -27.516 where: short stacking energy: -27.516 Base-Backbone interact. energy: -0.032 local terms energy: -58.538747 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -9.722 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: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -76.395894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.395894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.395894 (E_RNA) where: Base-Base interactions energy: -19.499 where: short stacking energy: -19.499 Base-Backbone interact. energy: 1.226 local terms energy: -58.123135 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -11.031 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -7.698 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: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -71.806379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.806379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.806379 (E_RNA) where: Base-Base interactions energy: -20.452 where: short stacking energy: -20.388 Base-Backbone interact. energy: -0.162 local terms energy: -51.192226 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -0.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -82.363575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.363575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.363575 (E_RNA) where: Base-Base interactions energy: -34.217 where: short stacking energy: -34.217 Base-Backbone interact. energy: -0.062 local terms energy: -48.084224 where: bonds (distance) C4'-P energy: -9.529 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -12.287 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -6.053 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: 74 Temperature: 0.900000 Total energy: -129.715523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.715523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.715523 (E_RNA) where: Base-Base interactions energy: -58.845 where: short stacking energy: -58.845 Base-Backbone interact. energy: -0.000 local terms energy: -70.870198 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -7.432 tors. eta vs tors. theta energy: -16.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -124.465447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.465447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.465447 (E_RNA) where: Base-Base interactions energy: -56.668 where: short stacking energy: -46.731 Base-Backbone interact. energy: -0.058 local terms energy: -67.739605 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -11.846 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: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -107.378327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.378327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.378327 (E_RNA) where: Base-Base interactions energy: -41.470 where: short stacking energy: -41.470 Base-Backbone interact. energy: -0.000 local terms energy: -65.907502 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -13.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -110.919632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.919632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.919632 (E_RNA) where: Base-Base interactions energy: -49.460 where: short stacking energy: -43.056 Base-Backbone interact. energy: -0.111 local terms energy: -61.347904 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -11.748 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -11.755 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: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -89.816519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.816519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.816519 (E_RNA) where: Base-Base interactions energy: -33.568 where: short stacking energy: -33.568 Base-Backbone interact. energy: -0.144 local terms energy: -56.104604 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -10.420 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -4.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -80.051975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.051975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.051975 (E_RNA) where: Base-Base interactions energy: -29.277 where: short stacking energy: -26.891 Base-Backbone interact. energy: -0.017 local terms energy: -50.758217 where: bonds (distance) C4'-P energy: -11.429 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -1.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -85.732910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.732910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.732910 (E_RNA) where: Base-Base interactions energy: -31.808 where: short stacking energy: -28.635 Base-Backbone interact. energy: -0.133 local terms energy: -53.791425 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -10.905 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -3.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -74.553659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.553659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.553659 (E_RNA) where: Base-Base interactions energy: -31.897 where: short stacking energy: -24.044 Base-Backbone interact. energy: -0.077 local terms energy: -42.579110 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -8.870 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -4.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -79.207888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.207888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.207888 (E_RNA) where: Base-Base interactions energy: -21.858 where: short stacking energy: -21.858 Base-Backbone interact. energy: -0.862 local terms energy: -56.487776 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -10.947 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -7.625 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: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -68.549445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.549445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.549445 (E_RNA) where: Base-Base interactions energy: -19.526 where: short stacking energy: -19.526 Base-Backbone interact. energy: -0.174 local terms energy: -48.848703 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -9.714 flat angles C4'-P-C4' energy: -11.432 flat angles P-C4'-P energy: -10.289 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: 75 Temperature: 0.900000 Total energy: -127.142609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.142609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.142609 (E_RNA) where: Base-Base interactions energy: -54.880 where: short stacking energy: -54.413 Base-Backbone interact. energy: -0.001 local terms energy: -72.261933 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -123.810637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.810637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.810637 (E_RNA) where: Base-Base interactions energy: -61.823 where: short stacking energy: -61.823 Base-Backbone interact. energy: -0.019 local terms energy: -61.968478 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -9.267 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -17.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -119.108318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.108318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.108318 (E_RNA) where: Base-Base interactions energy: -60.731 where: short stacking energy: -51.794 Base-Backbone interact. energy: 1.143 local terms energy: -59.520701 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -10.589 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -11.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -89.420656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.420656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.420656 (E_RNA) where: Base-Base interactions energy: -32.864 where: short stacking energy: -32.864 Base-Backbone interact. energy: -0.037 local terms energy: -56.519661 where: bonds (distance) C4'-P energy: -10.162 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -11.950 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -8.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -94.377587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.377587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.377587 (E_RNA) where: Base-Base interactions energy: -41.024 where: short stacking energy: -37.160 Base-Backbone interact. energy: -0.146 local terms energy: -53.207218 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -8.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -83.420177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.420177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.420177 (E_RNA) where: Base-Base interactions energy: -29.577 where: short stacking energy: -29.577 Base-Backbone interact. energy: -0.026 local terms energy: -53.817186 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -11.402 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -4.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -77.004073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.004073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.004073 (E_RNA) where: Base-Base interactions energy: -28.166 where: short stacking energy: -28.166 Base-Backbone interact. energy: 1.270 local terms energy: -50.108430 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -12.161 flat angles C4'-P-C4' energy: -7.721 flat angles P-C4'-P energy: -9.384 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: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -75.779233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.779233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.779233 (E_RNA) where: Base-Base interactions energy: -23.612 where: short stacking energy: -23.612 Base-Backbone interact. energy: -0.025 local terms energy: -52.142702 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -11.912 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -73.476244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.476244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.476244 (E_RNA) where: Base-Base interactions energy: -28.539 where: short stacking energy: -28.539 Base-Backbone interact. energy: -0.019 local terms energy: -44.918516 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -3.931 tors. eta vs tors. theta energy: -2.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -71.440290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.440290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.440290 (E_RNA) where: Base-Base interactions energy: -20.441 where: short stacking energy: -19.884 Base-Backbone interact. energy: -0.112 local terms energy: -50.887902 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -6.655 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: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -122.804115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.804115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.804115 (E_RNA) where: Base-Base interactions energy: -48.784 where: short stacking energy: -48.784 Base-Backbone interact. energy: -0.002 local terms energy: -74.018477 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -11.152 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: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -118.751576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.751576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.751576 (E_RNA) where: Base-Base interactions energy: -47.446 where: short stacking energy: -47.446 Base-Backbone interact. energy: -0.074 local terms energy: -71.232260 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -107.370413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.370413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.370413 (E_RNA) where: Base-Base interactions energy: -42.363 where: short stacking energy: -40.063 Base-Backbone interact. energy: -0.016 local terms energy: -64.991107 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -13.082 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -13.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -95.087110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.087110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.087110 (E_RNA) where: Base-Base interactions energy: -34.228 where: short stacking energy: -32.986 Base-Backbone interact. energy: -0.231 local terms energy: -60.627957 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -5.678 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: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -94.494112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.494112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.494112 (E_RNA) where: Base-Base interactions energy: -40.092 where: short stacking energy: -35.626 Base-Backbone interact. energy: -0.123 local terms energy: -54.279164 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -11.071 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -3.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -75.790353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.790353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.790353 (E_RNA) where: Base-Base interactions energy: -22.931 where: short stacking energy: -23.031 Base-Backbone interact. energy: -0.941 local terms energy: -51.918180 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: 0.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -87.069782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.069782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.069782 (E_RNA) where: Base-Base interactions energy: -33.472 where: short stacking energy: -31.635 Base-Backbone interact. energy: -0.170 local terms energy: -53.427779 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -12.172 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -7.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -72.318659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.318659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.318659 (E_RNA) where: Base-Base interactions energy: -23.975 where: short stacking energy: -23.585 Base-Backbone interact. energy: 0.091 local terms energy: -48.434735 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -9.631 flat angles P-C4'-P energy: -5.399 tors. eta vs tors. theta energy: -4.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -75.354707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.354707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.354707 (E_RNA) where: Base-Base interactions energy: -27.786 where: short stacking energy: -27.786 Base-Backbone interact. energy: -0.051 local terms energy: -47.517497 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -3.307 tors. eta vs tors. theta energy: -3.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -69.665823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.665823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.665823 (E_RNA) where: Base-Base interactions energy: -19.609 where: short stacking energy: -19.609 Base-Backbone interact. energy: 2.057 local terms energy: -52.113729 where: bonds (distance) C4'-P energy: -11.451 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -6.364 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -7.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -124.991700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.991700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.991700 (E_RNA) where: Base-Base interactions energy: -53.433 where: short stacking energy: -53.433 Base-Backbone interact. energy: -0.007 local terms energy: -71.551713 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -10.553 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: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -116.633474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.633474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.633474 (E_RNA) where: Base-Base interactions energy: -50.521 where: short stacking energy: -50.521 Base-Backbone interact. energy: -0.003 local terms energy: -66.109390 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -12.345 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -9.098 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: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -101.775647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.775647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.775647 (E_RNA) where: Base-Base interactions energy: -36.004 where: short stacking energy: -36.004 Base-Backbone interact. energy: -0.046 local terms energy: -65.725327 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -11.839 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -11.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -104.711090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.711090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.711090 (E_RNA) where: Base-Base interactions energy: -47.618 where: short stacking energy: -47.618 Base-Backbone interact. energy: -0.044 local terms energy: -57.048893 where: bonds (distance) C4'-P energy: -10.109 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -11.185 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: -14.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -94.056077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.056077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.056077 (E_RNA) where: Base-Base interactions energy: -34.829 where: short stacking energy: -34.829 Base-Backbone interact. energy: -0.061 local terms energy: -59.166394 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -11.262 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -7.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -94.020168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.020168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.020168 (E_RNA) where: Base-Base interactions energy: -43.569 where: short stacking energy: -43.569 Base-Backbone interact. energy: -0.039 local terms energy: -50.411989 where: bonds (distance) C4'-P energy: -9.290 bonds (distance) P-C4' energy: -9.149 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -7.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -77.287564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.287564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.287564 (E_RNA) where: Base-Base interactions energy: -24.125 where: short stacking energy: -22.667 Base-Backbone interact. energy: 0.028 local terms energy: -53.190695 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -75.097250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.097250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.097250 (E_RNA) where: Base-Base interactions energy: -27.264 where: short stacking energy: -20.014 Base-Backbone interact. energy: 0.249 local terms energy: -48.082798 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -8.161 flat angles P-C4'-P energy: -9.438 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: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -73.994467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.994467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.994467 (E_RNA) where: Base-Base interactions energy: -31.693 where: short stacking energy: -29.930 Base-Backbone interact. energy: 0.545 local terms energy: -42.846750 where: bonds (distance) C4'-P energy: -8.295 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -6.880 flat angles P-C4'-P energy: -4.987 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: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -68.971787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.971787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.971787 (E_RNA) where: Base-Base interactions energy: -20.002 where: short stacking energy: -20.002 Base-Backbone interact. energy: -0.226 local terms energy: -48.743735 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: -0.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -126.597141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.597141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.597141 (E_RNA) where: Base-Base interactions energy: -52.367 where: short stacking energy: -52.367 Base-Backbone interact. energy: -0.047 local terms energy: -74.183676 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -15.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -113.354871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.354871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.354871 (E_RNA) where: Base-Base interactions energy: -45.808 where: short stacking energy: -45.808 Base-Backbone interact. energy: -0.056 local terms energy: -67.490298 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -15.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -111.156614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.156614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.156614 (E_RNA) where: Base-Base interactions energy: -48.065 where: short stacking energy: -48.065 Base-Backbone interact. energy: -0.032 local terms energy: -63.058935 where: bonds (distance) C4'-P energy: -8.800 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -14.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -102.808211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.808211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.808211 (E_RNA) where: Base-Base interactions energy: -44.032 where: short stacking energy: -40.248 Base-Backbone interact. energy: -0.117 local terms energy: -58.658874 where: bonds (distance) C4'-P energy: -11.206 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -9.095 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: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -94.507438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.507438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.507438 (E_RNA) where: Base-Base interactions energy: -45.067 where: short stacking energy: -37.636 Base-Backbone interact. energy: 1.137 local terms energy: -50.577476 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -9.894 flat angles P-C4'-P energy: -5.561 tors. eta vs tors. theta energy: -7.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -80.415025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.415025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.415025 (E_RNA) where: Base-Base interactions energy: -26.735 where: short stacking energy: -26.735 Base-Backbone interact. energy: -0.002 local terms energy: -53.677959 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -2.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -89.303690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.303690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.303690 (E_RNA) where: Base-Base interactions energy: -35.919 where: short stacking energy: -35.919 Base-Backbone interact. energy: -0.222 local terms energy: -53.162738 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -8.883 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: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -83.797357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.797357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.797357 (E_RNA) where: Base-Base interactions energy: -29.290 where: short stacking energy: -28.094 Base-Backbone interact. energy: -0.478 local terms energy: -54.029939 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -7.398 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: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -74.955933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.955933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.955933 (E_RNA) where: Base-Base interactions energy: -28.697 where: short stacking energy: -28.697 Base-Backbone interact. energy: -0.217 local terms energy: -46.042302 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -8.824 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -2.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -72.064020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.064020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.064020 (E_RNA) where: Base-Base interactions energy: -18.702 where: short stacking energy: -18.702 Base-Backbone interact. energy: -0.055 local terms energy: -53.307136 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -11.063 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -3.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -116.676052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.676052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.676052 (E_RNA) where: Base-Base interactions energy: -51.043 where: short stacking energy: -45.034 Base-Backbone interact. energy: -0.025 local terms energy: -65.608178 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -9.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -107.781216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.781216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.781216 (E_RNA) where: Base-Base interactions energy: -39.230 where: short stacking energy: -39.230 Base-Backbone interact. energy: -0.009 local terms energy: -68.542026 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -12.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -103.532981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.532981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.532981 (E_RNA) where: Base-Base interactions energy: -41.982 where: short stacking energy: -40.527 Base-Backbone interact. energy: -0.118 local terms energy: -61.433587 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -10.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -110.125807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.125807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.125807 (E_RNA) where: Base-Base interactions energy: -45.616 where: short stacking energy: -42.451 Base-Backbone interact. energy: -0.100 local terms energy: -64.409832 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -11.362 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -15.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -88.567696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.567696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.567696 (E_RNA) where: Base-Base interactions energy: -37.390 where: short stacking energy: -26.198 Base-Backbone interact. energy: 0.158 local terms energy: -51.335229 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -4.901 tors. eta vs tors. theta energy: -5.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -90.355243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.355243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.355243 (E_RNA) where: Base-Base interactions energy: -34.627 where: short stacking energy: -34.627 Base-Backbone interact. energy: -0.094 local terms energy: -55.634192 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -9.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -94.007071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.007071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.007071 (E_RNA) where: Base-Base interactions energy: -32.793 where: short stacking energy: -32.793 Base-Backbone interact. energy: -0.005 local terms energy: -61.208863 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -11.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -86.116490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.116490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.116490 (E_RNA) where: Base-Base interactions energy: -29.909 where: short stacking energy: -29.909 Base-Backbone interact. energy: -0.003 local terms energy: -56.204967 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -9.774 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -10.063 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: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -72.639398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.639398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.639398 (E_RNA) where: Base-Base interactions energy: -27.444 where: short stacking energy: -18.618 Base-Backbone interact. energy: 2.850 local terms energy: -48.044997 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: 3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -70.375253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.375253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.375253 (E_RNA) where: Base-Base interactions energy: -33.163 where: short stacking energy: -21.320 Base-Backbone interact. energy: -0.101 local terms energy: -37.110615 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -11.220 flat angles C4'-P-C4' energy: -11.068 flat angles P-C4'-P energy: -0.456 tors. eta vs tors. theta energy: -1.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -116.259932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.259932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.259932 (E_RNA) where: Base-Base interactions energy: -49.593 where: short stacking energy: -49.593 Base-Backbone interact. energy: -0.105 local terms energy: -66.562051 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -14.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -105.574353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.574353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.574353 (E_RNA) where: Base-Base interactions energy: -43.417 where: short stacking energy: -43.417 Base-Backbone interact. energy: -0.011 local terms energy: -62.145879 where: bonds (distance) C4'-P energy: -11.934 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -10.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -108.115994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.115994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.115994 (E_RNA) where: Base-Base interactions energy: -37.740 where: short stacking energy: -37.740 Base-Backbone interact. energy: -0.028 local terms energy: -70.348084 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -12.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -102.272248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.272248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.272248 (E_RNA) where: Base-Base interactions energy: -40.697 where: short stacking energy: -40.697 Base-Backbone interact. energy: -0.047 local terms energy: -61.527839 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -9.657 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: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -94.486791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.486791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.486791 (E_RNA) where: Base-Base interactions energy: -35.763 where: short stacking energy: -35.089 Base-Backbone interact. energy: -0.066 local terms energy: -58.657031 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -11.159 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: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -84.362102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.362102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.362102 (E_RNA) where: Base-Base interactions energy: -30.109 where: short stacking energy: -30.109 Base-Backbone interact. energy: -0.254 local terms energy: -53.998501 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -5.460 tors. eta vs tors. theta energy: -6.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -90.132966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.132966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.132966 (E_RNA) where: Base-Base interactions energy: -31.145 where: short stacking energy: -27.544 Base-Backbone interact. energy: 0.984 local terms energy: -59.971828 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -8.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -84.828520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.828520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.828520 (E_RNA) where: Base-Base interactions energy: -28.737 where: short stacking energy: -28.737 Base-Backbone interact. energy: -0.259 local terms energy: -55.832465 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -7.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -67.978500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.978500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.978500 (E_RNA) where: Base-Base interactions energy: -16.241 where: short stacking energy: -16.241 Base-Backbone interact. energy: -0.166 local terms energy: -51.571055 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -9.056 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -3.686 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: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -77.115102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.115102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.115102 (E_RNA) where: Base-Base interactions energy: -29.208 where: short stacking energy: -29.208 Base-Backbone interact. energy: -0.142 local terms energy: -47.764737 where: bonds (distance) C4'-P energy: -9.178 bonds (distance) P-C4' energy: -10.595 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -4.180 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: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -120.261139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.261139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.261139 (E_RNA) where: Base-Base interactions energy: -52.424 where: short stacking energy: -52.424 Base-Backbone interact. energy: -0.001 local terms energy: -67.835963 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -12.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -106.418969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.418969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.418969 (E_RNA) where: Base-Base interactions energy: -47.153 where: short stacking energy: -38.407 Base-Backbone interact. energy: -0.102 local terms energy: -59.163628 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -10.934 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: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -121.544321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.544321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.544321 (E_RNA) where: Base-Base interactions energy: -48.572 where: short stacking energy: -48.572 Base-Backbone interact. energy: 0.131 local terms energy: -73.103019 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -14.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -101.340970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.340970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.340970 (E_RNA) where: Base-Base interactions energy: -44.091 where: short stacking energy: -41.659 Base-Backbone interact. energy: -0.206 local terms energy: -57.044406 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -11.428 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -6.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -102.747133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.747133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.747133 (E_RNA) where: Base-Base interactions energy: -45.051 where: short stacking energy: -44.623 Base-Backbone interact. energy: -0.252 local terms energy: -57.443643 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -10.052 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -11.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -82.136467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.136467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.136467 (E_RNA) where: Base-Base interactions energy: -29.595 where: short stacking energy: -29.595 Base-Backbone interact. energy: -0.157 local terms energy: -52.384651 where: bonds (distance) C4'-P energy: -10.091 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -3.990 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: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -75.221877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.221877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.221877 (E_RNA) where: Base-Base interactions energy: -26.112 where: short stacking energy: -26.112 Base-Backbone interact. energy: -0.150 local terms energy: -48.959496 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -11.877 flat angles C4'-P-C4' energy: -9.147 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -74.126264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.126264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.126264 (E_RNA) where: Base-Base interactions energy: -29.223 where: short stacking energy: -29.223 Base-Backbone interact. energy: -0.140 local terms energy: -44.763670 where: bonds (distance) C4'-P energy: -9.907 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -10.676 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -1.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -72.426733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.426733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.426733 (E_RNA) where: Base-Base interactions energy: -25.481 where: short stacking energy: -25.207 Base-Backbone interact. energy: -0.142 local terms energy: -46.804149 where: bonds (distance) C4'-P energy: -10.720 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -5.724 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -70.102342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.102342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.102342 (E_RNA) where: Base-Base interactions energy: -25.670 where: short stacking energy: -15.564 Base-Backbone interact. energy: -0.326 local terms energy: -44.106033 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -4.151 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -119.546832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.546832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.546832 (E_RNA) where: Base-Base interactions energy: -56.629 where: short stacking energy: -46.919 Base-Backbone interact. energy: -0.129 local terms energy: -62.789060 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -12.544 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -12.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -112.808085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.808085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.808085 (E_RNA) where: Base-Base interactions energy: -47.751 where: short stacking energy: -47.751 Base-Backbone interact. energy: -0.015 local terms energy: -65.041915 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -10.587 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: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -108.957035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.957035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.957035 (E_RNA) where: Base-Base interactions energy: -42.017 where: short stacking energy: -42.017 Base-Backbone interact. energy: -0.025 local terms energy: -66.914394 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -9.156 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: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -93.342187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.342187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.342187 (E_RNA) where: Base-Base interactions energy: -34.711 where: short stacking energy: -28.004 Base-Backbone interact. energy: -0.141 local terms energy: -58.490379 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -2.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -95.872714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.872714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.872714 (E_RNA) where: Base-Base interactions energy: -36.855 where: short stacking energy: -36.855 Base-Backbone interact. energy: -0.007 local terms energy: -59.011035 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -10.569 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -76.917632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.917632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.917632 (E_RNA) where: Base-Base interactions energy: -28.346 where: short stacking energy: -25.144 Base-Backbone interact. energy: -0.134 local terms energy: -48.437836 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -3.981 tors. eta vs tors. theta energy: 0.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -82.621636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.621636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.621636 (E_RNA) where: Base-Base interactions energy: -24.475 where: short stacking energy: -24.475 Base-Backbone interact. energy: -0.160 local terms energy: -57.986769 where: bonds (distance) C4'-P energy: -9.814 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -6.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -72.679680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.679680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.679680 (E_RNA) where: Base-Base interactions energy: -15.382 where: short stacking energy: -15.382 Base-Backbone interact. energy: -1.344 local terms energy: -55.954318 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: 0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -72.989971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.989971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.989971 (E_RNA) where: Base-Base interactions energy: -25.245 where: short stacking energy: -25.245 Base-Backbone interact. energy: -0.001 local terms energy: -47.744703 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -65.492184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.492184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.492184 (E_RNA) where: Base-Base interactions energy: -17.735 where: short stacking energy: -14.210 Base-Backbone interact. energy: -0.176 local terms energy: -47.581234 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -5.841 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: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -124.517508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.517508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.517508 (E_RNA) where: Base-Base interactions energy: -54.523 where: short stacking energy: -47.944 Base-Backbone interact. energy: -0.089 local terms energy: -69.905150 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -12.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -109.754625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.754625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.754625 (E_RNA) where: Base-Base interactions energy: -51.108 where: short stacking energy: -45.242 Base-Backbone interact. energy: -0.150 local terms energy: -58.497184 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -4.982 tors. eta vs tors. theta energy: -8.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -117.783284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.783284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.783284 (E_RNA) where: Base-Base interactions energy: -50.325 where: short stacking energy: -50.325 Base-Backbone interact. energy: -0.037 local terms energy: -67.421927 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -16.842 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: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -111.538085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.538085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.538085 (E_RNA) where: Base-Base interactions energy: -45.958 where: short stacking energy: -45.958 Base-Backbone interact. energy: -0.078 local terms energy: -65.501939 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -9.546 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: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -91.735663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.735663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.735663 (E_RNA) where: Base-Base interactions energy: -36.233 where: short stacking energy: -32.263 Base-Backbone interact. energy: -0.189 local terms energy: -55.313757 where: bonds (distance) C4'-P energy: -11.094 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -9.514 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: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -84.708241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.708241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.708241 (E_RNA) where: Base-Base interactions energy: -37.768 where: short stacking energy: -32.384 Base-Backbone interact. energy: -0.330 local terms energy: -46.609902 where: bonds (distance) C4'-P energy: -9.997 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -10.209 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -2.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -87.330457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.330457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.330457 (E_RNA) where: Base-Base interactions energy: -29.904 where: short stacking energy: -29.904 Base-Backbone interact. energy: -0.018 local terms energy: -57.408466 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -8.557 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: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -73.857321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.857321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.857321 (E_RNA) where: Base-Base interactions energy: -24.385 where: short stacking energy: -24.385 Base-Backbone interact. energy: -0.101 local terms energy: -49.371957 where: bonds (distance) C4'-P energy: -10.320 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -3.479 tors. eta vs tors. theta energy: -8.013 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: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -71.182390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.182390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.182390 (E_RNA) where: Base-Base interactions energy: -29.152 where: short stacking energy: -29.152 Base-Backbone interact. energy: 1.710 local terms energy: -43.739963 where: bonds (distance) C4'-P energy: -8.746 bonds (distance) P-C4' energy: -7.887 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -5.597 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: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -69.803900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.803900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.803900 (E_RNA) where: Base-Base interactions energy: -20.086 where: short stacking energy: -16.640 Base-Backbone interact. energy: -0.074 local terms energy: -49.644227 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -9.712 flat angles P-C4'-P energy: -7.618 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: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -144.389299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.389299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.389299 (E_RNA) where: Base-Base interactions energy: -66.750 where: short stacking energy: -66.750 Base-Backbone interact. energy: -0.015 local terms energy: -77.624544 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -21.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -103.714749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.714749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.714749 (E_RNA) where: Base-Base interactions energy: -39.759 where: short stacking energy: -39.759 Base-Backbone interact. energy: -0.001 local terms energy: -63.954749 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -10.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -110.667132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.667132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.667132 (E_RNA) where: Base-Base interactions energy: -47.906 where: short stacking energy: -43.071 Base-Backbone interact. energy: -0.184 local terms energy: -62.576659 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -10.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -106.466415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.466415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.466415 (E_RNA) where: Base-Base interactions energy: -39.954 where: short stacking energy: -39.954 Base-Backbone interact. energy: -0.035 local terms energy: -66.477426 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -10.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -93.522668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.522668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.522668 (E_RNA) where: Base-Base interactions energy: -43.275 where: short stacking energy: -28.344 Base-Backbone interact. energy: -0.275 local terms energy: -49.972232 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -7.940 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: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -88.699410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.699410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.699410 (E_RNA) where: Base-Base interactions energy: -28.600 where: short stacking energy: -28.600 Base-Backbone interact. energy: 0.622 local terms energy: -60.721537 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -10.040 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -7.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -96.926831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.926831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.926831 (E_RNA) where: Base-Base interactions energy: -38.721 where: short stacking energy: -38.721 Base-Backbone interact. energy: -0.016 local terms energy: -58.189762 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -4.828 tors. eta vs tors. theta energy: -11.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -80.907477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.907477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.907477 (E_RNA) where: Base-Base interactions energy: -31.639 where: short stacking energy: -31.639 Base-Backbone interact. energy: -0.116 local terms energy: -49.152765 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -12.838 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -1.488 tors. eta vs tors. theta energy: -8.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -67.811489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.811489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.811489 (E_RNA) where: Base-Base interactions energy: -24.471 where: short stacking energy: -24.471 Base-Backbone interact. energy: -0.664 local terms energy: -42.676778 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -9.291 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -1.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -65.161347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.161347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.161347 (E_RNA) where: Base-Base interactions energy: -21.133 where: short stacking energy: -21.133 Base-Backbone interact. energy: -0.286 local terms energy: -43.742653 where: bonds (distance) C4'-P energy: -11.242 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -7.875 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: 0.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -128.076912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.076912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.076912 (E_RNA) where: Base-Base interactions energy: -63.759 where: short stacking energy: -52.257 Base-Backbone interact. energy: -0.122 local terms energy: -64.196054 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -11.513 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: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -110.968276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.968276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.968276 (E_RNA) where: Base-Base interactions energy: -46.716 where: short stacking energy: -36.220 Base-Backbone interact. energy: -0.839 local terms energy: -63.413312 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -9.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -111.591497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.591497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.591497 (E_RNA) where: Base-Base interactions energy: -43.850 where: short stacking energy: -43.636 Base-Backbone interact. energy: -0.085 local terms energy: -67.656018 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -10.376 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: 85 Temperature: 1.050000 Total energy: -88.858154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.858154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.858154 (E_RNA) where: Base-Base interactions energy: -33.421 where: short stacking energy: -29.615 Base-Backbone interact. energy: -0.052 local terms energy: -55.385263 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -2.847 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: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -92.611641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.611641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.611641 (E_RNA) where: Base-Base interactions energy: -36.558 where: short stacking energy: -36.558 Base-Backbone interact. energy: -0.148 local terms energy: -55.905385 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -7.196 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: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -72.949577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.949577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.949577 (E_RNA) where: Base-Base interactions energy: -23.079 where: short stacking energy: -23.079 Base-Backbone interact. energy: -0.116 local terms energy: -49.754546 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: 0.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -86.121987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.121987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.121987 (E_RNA) where: Base-Base interactions energy: -43.211 where: short stacking energy: -43.211 Base-Backbone interact. energy: -0.061 local terms energy: -42.850439 where: bonds (distance) C4'-P energy: -4.503 bonds (distance) P-C4' energy: -12.491 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -1.296 tors. eta vs tors. theta energy: -11.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -85.342145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.342145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.342145 (E_RNA) where: Base-Base interactions energy: -33.675 where: short stacking energy: -33.675 Base-Backbone interact. energy: -0.103 local terms energy: -51.564443 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -10.415 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -6.705 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -73.744336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.744336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.744336 (E_RNA) where: Base-Base interactions energy: -25.710 where: short stacking energy: -21.927 Base-Backbone interact. energy: 0.236 local terms energy: -48.269985 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -10.187 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -69.749581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.749581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.749581 (E_RNA) where: Base-Base interactions energy: -23.399 where: short stacking energy: -23.399 Base-Backbone interact. energy: -0.194 local terms energy: -46.155984 where: bonds (distance) C4'-P energy: -9.615 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -10.495 flat angles P-C4'-P energy: -6.497 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: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -123.173820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.173820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.173820 (E_RNA) where: Base-Base interactions energy: -52.847 where: short stacking energy: -49.462 Base-Backbone interact. energy: -0.000 local terms energy: -70.326531 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -13.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -124.973856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.973856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.973856 (E_RNA) where: Base-Base interactions energy: -52.242 where: short stacking energy: -52.242 Base-Backbone interact. energy: -1.053 local terms energy: -71.679305 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -12.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -108.795500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.795500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.795500 (E_RNA) where: Base-Base interactions energy: -45.944 where: short stacking energy: -45.041 Base-Backbone interact. energy: -0.710 local terms energy: -62.141758 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -12.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -102.331369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.331369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.331369 (E_RNA) where: Base-Base interactions energy: -44.771 where: short stacking energy: -44.771 Base-Backbone interact. energy: -0.082 local terms energy: -57.478901 where: bonds (distance) C4'-P energy: -10.669 bonds (distance) P-C4' energy: -11.518 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -10.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -95.662010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.662010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.662010 (E_RNA) where: Base-Base interactions energy: -38.611 where: short stacking energy: -34.865 Base-Backbone interact. energy: -0.024 local terms energy: -57.027358 where: bonds (distance) C4'-P energy: -9.816 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -6.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -89.836641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.836641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.836641 (E_RNA) where: Base-Base interactions energy: -38.235 where: short stacking energy: -22.090 Base-Backbone interact. energy: -0.216 local terms energy: -51.384944 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -9.377 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -5.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -91.875266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.875266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.875266 (E_RNA) where: Base-Base interactions energy: -35.088 where: short stacking energy: -35.088 Base-Backbone interact. energy: -0.103 local terms energy: -56.684320 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -11.044 flat angles C4'-P-C4' energy: -11.338 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -8.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -68.064351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.064351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.064351 (E_RNA) where: Base-Base interactions energy: -20.928 where: short stacking energy: -20.928 Base-Backbone interact. energy: 0.015 local terms energy: -47.151458 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -4.136 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: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -64.929351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.929351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.929351 (E_RNA) where: Base-Base interactions energy: -17.998 where: short stacking energy: -17.998 Base-Backbone interact. energy: -0.200 local terms energy: -46.731578 where: bonds (distance) C4'-P energy: -9.124 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: 0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -83.241823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.241823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.241823 (E_RNA) where: Base-Base interactions energy: -26.126 where: short stacking energy: -26.126 Base-Backbone interact. energy: -0.215 local terms energy: -56.900293 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -11.913 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -7.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -125.078853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.078853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.078853 (E_RNA) where: Base-Base interactions energy: -53.348 where: short stacking energy: -52.230 Base-Backbone interact. energy: -0.003 local terms energy: -71.727414 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -117.618856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.618856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.618856 (E_RNA) where: Base-Base interactions energy: -53.053 where: short stacking energy: -53.053 Base-Backbone interact. energy: -0.162 local terms energy: -64.403705 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -9.925 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: 87 Temperature: 1.000000 Total energy: -94.385950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.385950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.385950 (E_RNA) where: Base-Base interactions energy: -31.514 where: short stacking energy: -30.479 Base-Backbone interact. energy: 0.455 local terms energy: -63.327212 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -90.149924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.149924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.149924 (E_RNA) where: Base-Base interactions energy: -35.881 where: short stacking energy: -35.881 Base-Backbone interact. energy: -0.096 local terms energy: -54.172882 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -10.393 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -8.213 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: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -102.757001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.757001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.757001 (E_RNA) where: Base-Base interactions energy: -40.746 where: short stacking energy: -36.950 Base-Backbone interact. energy: -0.410 local terms energy: -61.600976 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -9.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -78.330434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.330434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.330434 (E_RNA) where: Base-Base interactions energy: -27.002 where: short stacking energy: -24.323 Base-Backbone interact. energy: -0.721 local terms energy: -50.607240 where: bonds (distance) C4'-P energy: -10.593 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -7.240 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: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -85.168002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.168002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.168002 (E_RNA) where: Base-Base interactions energy: -31.195 where: short stacking energy: -27.121 Base-Backbone interact. energy: -0.060 local terms energy: -53.912721 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -7.052 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: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -75.903662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.903662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.903662 (E_RNA) where: Base-Base interactions energy: -25.632 where: short stacking energy: -25.632 Base-Backbone interact. energy: -0.175 local terms energy: -50.096327 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -9.552 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -1.458 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: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -72.531962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.531962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.531962 (E_RNA) where: Base-Base interactions energy: -27.393 where: short stacking energy: -26.449 Base-Backbone interact. energy: -0.411 local terms energy: -44.727917 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -8.890 flat angles C4'-P-C4' energy: -12.504 flat angles P-C4'-P energy: -7.938 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: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -73.812938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.812938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.812938 (E_RNA) where: Base-Base interactions energy: -28.782 where: short stacking energy: -29.782 Base-Backbone interact. energy: -0.156 local terms energy: -44.874768 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -10.214 flat angles C4'-P-C4' energy: -7.281 flat angles P-C4'-P energy: -7.134 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: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -115.921646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.921646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.921646 (E_RNA) where: Base-Base interactions energy: -56.177 where: short stacking energy: -56.177 Base-Backbone interact. energy: -0.002 local terms energy: -59.742855 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -10.939 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -16.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -131.168091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.168091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.168091 (E_RNA) where: Base-Base interactions energy: -60.474 where: short stacking energy: -59.589 Base-Backbone interact. energy: 0.126 local terms energy: -70.819631 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -17.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -98.955936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.955936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.955936 (E_RNA) where: Base-Base interactions energy: -39.992 where: short stacking energy: -39.992 Base-Backbone interact. energy: -0.106 local terms energy: -58.858809 where: bonds (distance) C4'-P energy: -12.415 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -8.798 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: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -100.618194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.618194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.618194 (E_RNA) where: Base-Base interactions energy: -39.943 where: short stacking energy: -38.378 Base-Backbone interact. energy: -0.272 local terms energy: -60.403217 where: bonds (distance) C4'-P energy: -11.222 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -9.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -84.790655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.790655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.790655 (E_RNA) where: Base-Base interactions energy: -27.590 where: short stacking energy: -27.590 Base-Backbone interact. energy: -0.006 local terms energy: -57.194349 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -3.168 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: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -86.052254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.052254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.052254 (E_RNA) where: Base-Base interactions energy: -28.997 where: short stacking energy: -28.997 Base-Backbone interact. energy: -0.111 local terms energy: -56.944155 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -11.701 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -5.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -84.457904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.457904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.457904 (E_RNA) where: Base-Base interactions energy: -34.684 where: short stacking energy: -28.925 Base-Backbone interact. energy: -0.305 local terms energy: -49.469207 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -11.702 flat angles C4'-P-C4' energy: -10.783 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -3.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -71.229317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.229317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.229317 (E_RNA) where: Base-Base interactions energy: -21.933 where: short stacking energy: -16.756 Base-Backbone interact. energy: -1.384 local terms energy: -47.913070 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -1.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -71.514377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.514377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.514377 (E_RNA) where: Base-Base interactions energy: -26.026 where: short stacking energy: -25.667 Base-Backbone interact. energy: -0.297 local terms energy: -45.190741 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -10.861 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -6.255 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: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -78.280969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.280969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.280969 (E_RNA) where: Base-Base interactions energy: -32.019 where: short stacking energy: -20.558 Base-Backbone interact. energy: -0.272 local terms energy: -45.989719 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -9.015 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -2.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -123.604032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.604032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.604032 (E_RNA) where: Base-Base interactions energy: -51.948 where: short stacking energy: -51.948 Base-Backbone interact. energy: -0.010 local terms energy: -71.646871 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -18.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -122.282649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.282649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.282649 (E_RNA) where: Base-Base interactions energy: -56.339 where: short stacking energy: -56.339 Base-Backbone interact. energy: -0.104 local terms energy: -65.840154 where: bonds (distance) C4'-P energy: -10.568 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -14.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -122.877230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.877230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.877230 (E_RNA) where: Base-Base interactions energy: -56.894 where: short stacking energy: -50.422 Base-Backbone interact. energy: -0.098 local terms energy: -65.885983 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -11.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -93.806021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.806021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.806021 (E_RNA) where: Base-Base interactions energy: -35.172 where: short stacking energy: -35.172 Base-Backbone interact. energy: -0.357 local terms energy: -58.277327 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: -7.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -96.063738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.063738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.063738 (E_RNA) where: Base-Base interactions energy: -33.758 where: short stacking energy: -33.758 Base-Backbone interact. energy: -0.023 local terms energy: -62.283389 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -11.983 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -6.784 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: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -83.260837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.260837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.260837 (E_RNA) where: Base-Base interactions energy: -34.033 where: short stacking energy: -34.033 Base-Backbone interact. energy: -0.243 local terms energy: -48.984858 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -8.401 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -86.978743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.978743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.978743 (E_RNA) where: Base-Base interactions energy: -31.797 where: short stacking energy: -31.797 Base-Backbone interact. energy: -0.026 local terms energy: -55.156183 where: bonds (distance) C4'-P energy: -10.739 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -12.160 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -6.320 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: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -78.591903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.591903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.591903 (E_RNA) where: Base-Base interactions energy: -25.513 where: short stacking energy: -25.000 Base-Backbone interact. energy: 2.633 local terms energy: -55.711382 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -10.387 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -8.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -72.960094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.960094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.960094 (E_RNA) where: Base-Base interactions energy: -21.186 where: short stacking energy: -21.139 Base-Backbone interact. energy: -0.329 local terms energy: -51.445882 where: bonds (distance) C4'-P energy: -10.966 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -12.917 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -2.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -73.232235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.232235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.232235 (E_RNA) where: Base-Base interactions energy: -26.229 where: short stacking energy: -26.229 Base-Backbone interact. energy: -0.011 local terms energy: -46.992022 where: bonds (distance) C4'-P energy: -12.134 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -8.825 flat angles P-C4'-P energy: -5.650 tors. eta vs tors. theta energy: -4.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -105.559661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.559661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.559661 (E_RNA) where: Base-Base interactions energy: -42.227 where: short stacking energy: -42.227 Base-Backbone interact. energy: -0.121 local terms energy: -63.211642 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -10.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -119.615986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.615986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.615986 (E_RNA) where: Base-Base interactions energy: -50.562 where: short stacking energy: -50.562 Base-Backbone interact. energy: -0.092 local terms energy: -68.962531 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -116.186119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.186119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.186119 (E_RNA) where: Base-Base interactions energy: -49.103 where: short stacking energy: -49.103 Base-Backbone interact. energy: -0.000 local terms energy: -67.083069 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -14.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -102.114062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.114062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.114062 (E_RNA) where: Base-Base interactions energy: -46.370 where: short stacking energy: -46.370 Base-Backbone interact. energy: -0.079 local terms energy: -55.665418 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -8.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -90.226832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.226832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.226832 (E_RNA) where: Base-Base interactions energy: -33.269 where: short stacking energy: -33.269 Base-Backbone interact. energy: -0.069 local terms energy: -56.888770 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -6.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -79.823820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.823820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.823820 (E_RNA) where: Base-Base interactions energy: -23.002 where: short stacking energy: -23.002 Base-Backbone interact. energy: -0.054 local terms energy: -56.767778 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -11.240 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -4.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -86.192583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.192583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.192583 (E_RNA) where: Base-Base interactions energy: -27.115 where: short stacking energy: -27.215 Base-Backbone interact. energy: -0.148 local terms energy: -58.928983 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -11.351 flat angles P-C4'-P energy: -10.374 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: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -72.984294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.984294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.984294 (E_RNA) where: Base-Base interactions energy: -27.226 where: short stacking energy: -24.455 Base-Backbone interact. energy: -0.032 local terms energy: -45.725996 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -9.264 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -74.362626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.362626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.362626 (E_RNA) where: Base-Base interactions energy: -23.644 where: short stacking energy: -23.644 Base-Backbone interact. energy: -0.168 local terms energy: -50.550723 where: bonds (distance) C4'-P energy: -8.548 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -11.471 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -4.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -71.781013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.781013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.781013 (E_RNA) where: Base-Base interactions energy: -24.340 where: short stacking energy: -24.340 Base-Backbone interact. energy: -0.741 local terms energy: -46.700253 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -9.882 flat angles C4'-P-C4' energy: -10.448 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -124.714636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.714636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.714636 (E_RNA) where: Base-Base interactions energy: -57.659 where: short stacking energy: -48.298 Base-Backbone interact. energy: -0.181 local terms energy: -66.874671 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -12.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -122.522953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.522953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.522953 (E_RNA) where: Base-Base interactions energy: -52.629 where: short stacking energy: -52.629 Base-Backbone interact. energy: -0.021 local terms energy: -69.873268 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -14.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -123.298179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.298179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.298179 (E_RNA) where: Base-Base interactions energy: -52.039 where: short stacking energy: -52.039 Base-Backbone interact. energy: -0.001 local terms energy: -71.258280 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -10.995 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -19.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -94.067442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.067442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.067442 (E_RNA) where: Base-Base interactions energy: -38.308 where: short stacking energy: -28.129 Base-Backbone interact. energy: -0.019 local terms energy: -55.739986 where: bonds (distance) C4'-P energy: -11.037 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -12.159 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -6.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -101.922396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.922396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.922396 (E_RNA) where: Base-Base interactions energy: -33.218 where: short stacking energy: -33.218 Base-Backbone interact. energy: -0.000 local terms energy: -68.703933 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -10.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -82.188792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.188792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.188792 (E_RNA) where: Base-Base interactions energy: -30.754 where: short stacking energy: -30.754 Base-Backbone interact. energy: -0.017 local terms energy: -51.417889 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -8.929 flat angles P-C4'-P energy: -8.524 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: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -84.965466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.965466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.965466 (E_RNA) where: Base-Base interactions energy: -26.993 where: short stacking energy: -25.335 Base-Backbone interact. energy: 0.884 local terms energy: -58.856173 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -5.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -78.590148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.590148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.590148 (E_RNA) where: Base-Base interactions energy: -24.748 where: short stacking energy: -24.748 Base-Backbone interact. energy: -0.008 local terms energy: -53.834526 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -11.147 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -1.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -71.636541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.636541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.636541 (E_RNA) where: Base-Base interactions energy: -30.512 where: short stacking energy: -30.512 Base-Backbone interact. energy: -0.181 local terms energy: -40.944515 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -8.585 flat angles C4'-P-C4' energy: -6.832 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -80.982162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.982162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.982162 (E_RNA) where: Base-Base interactions energy: -37.721 where: short stacking energy: -37.721 Base-Backbone interact. energy: 1.139 local terms energy: -44.400129 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -2.652 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -6.912 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: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -115.037430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.037430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.037430 (E_RNA) where: Base-Base interactions energy: -57.285 where: short stacking energy: -52.138 Base-Backbone interact. energy: -0.021 local terms energy: -57.731595 where: bonds (distance) C4'-P energy: -10.524 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -12.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -116.877809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.877809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.877809 (E_RNA) where: Base-Base interactions energy: -47.328 where: short stacking energy: -46.007 Base-Backbone interact. energy: 0.472 local terms energy: -70.022121 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -12.846 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: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -97.630051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.630051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.630051 (E_RNA) where: Base-Base interactions energy: -37.721 where: short stacking energy: -37.721 Base-Backbone interact. energy: -0.110 local terms energy: -59.798929 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -10.437 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -6.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -105.952156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.952156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.952156 (E_RNA) where: Base-Base interactions energy: -47.439 where: short stacking energy: -47.439 Base-Backbone interact. energy: -0.011 local terms energy: -58.502206 where: bonds (distance) C4'-P energy: -10.714 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -5.686 tors. eta vs tors. theta energy: -12.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -90.602972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.602972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.602972 (E_RNA) where: Base-Base interactions energy: -34.784 where: short stacking energy: -34.784 Base-Backbone interact. energy: -0.025 local terms energy: -55.793921 where: bonds (distance) C4'-P energy: -9.160 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -12.242 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -9.734 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: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -84.050199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.050199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.050199 (E_RNA) where: Base-Base interactions energy: -29.835 where: short stacking energy: -29.835 Base-Backbone interact. energy: -0.029 local terms energy: -54.186864 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -5.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -76.968927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.968927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.968927 (E_RNA) where: Base-Base interactions energy: -22.698 where: short stacking energy: -23.698 Base-Backbone interact. energy: -0.295 local terms energy: -53.975837 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -10.922 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -6.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -75.390204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.390204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.390204 (E_RNA) where: Base-Base interactions energy: -25.810 where: short stacking energy: -25.810 Base-Backbone interact. energy: -1.057 local terms energy: -48.522656 where: bonds (distance) C4'-P energy: -10.705 bonds (distance) P-C4' energy: -12.838 flat angles C4'-P-C4' energy: -12.052 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: -7.329 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: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -90.437314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.437314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.437314 (E_RNA) where: Base-Base interactions energy: -32.511 where: short stacking energy: -32.511 Base-Backbone interact. energy: -0.033 local terms energy: -57.893395 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -71.485054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.485054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.485054 (E_RNA) where: Base-Base interactions energy: -28.846 where: short stacking energy: -21.806 Base-Backbone interact. energy: -1.195 local terms energy: -41.443582 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -9.187 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -4.315 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: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -126.413128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.413128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.413128 (E_RNA) where: Base-Base interactions energy: -55.940 where: short stacking energy: -55.940 Base-Backbone interact. energy: -0.128 local terms energy: -70.344532 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -111.998601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.998601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.998601 (E_RNA) where: Base-Base interactions energy: -49.570 where: short stacking energy: -41.231 Base-Backbone interact. energy: -0.054 local terms energy: -62.374318 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -10.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -103.440420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.440420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.440420 (E_RNA) where: Base-Base interactions energy: -41.161 where: short stacking energy: -41.161 Base-Backbone interact. energy: -0.005 local terms energy: -62.274334 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -12.416 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -9.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -81.120044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.120044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.120044 (E_RNA) where: Base-Base interactions energy: -29.283 where: short stacking energy: -20.667 Base-Backbone interact. energy: -0.145 local terms energy: -51.691509 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -2.174 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: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -95.113687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.113687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.113687 (E_RNA) where: Base-Base interactions energy: -39.222 where: short stacking energy: -39.222 Base-Backbone interact. energy: -0.037 local terms energy: -55.854701 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -5.806 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: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -103.644786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.644786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.644786 (E_RNA) where: Base-Base interactions energy: -39.910 where: short stacking energy: -39.910 Base-Backbone interact. energy: -0.031 local terms energy: -63.703215 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -11.605 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -9.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -91.357257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.357257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.357257 (E_RNA) where: Base-Base interactions energy: -32.587 where: short stacking energy: -32.587 Base-Backbone interact. energy: -0.001 local terms energy: -58.768831 where: bonds (distance) C4'-P energy: -10.205 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -9.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -70.616957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.616957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.616957 (E_RNA) where: Base-Base interactions energy: -25.073 where: short stacking energy: -22.498 Base-Backbone interact. energy: -0.102 local terms energy: -45.442190 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -10.964 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -0.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -69.164698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.164698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.164698 (E_RNA) where: Base-Base interactions energy: -19.034 where: short stacking energy: -19.034 Base-Backbone interact. energy: -0.164 local terms energy: -49.966212 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: 0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -69.584981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.584981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.584981 (E_RNA) where: Base-Base interactions energy: -15.204 where: short stacking energy: -15.204 Base-Backbone interact. energy: -0.056 local terms energy: -54.325304 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -10.405 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: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -116.630919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.630919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.630919 (E_RNA) where: Base-Base interactions energy: -48.886 where: short stacking energy: -48.886 Base-Backbone interact. energy: -0.001 local terms energy: -67.743946 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -16.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -111.456784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.456784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.456784 (E_RNA) where: Base-Base interactions energy: -54.666 where: short stacking energy: -39.543 Base-Backbone interact. energy: -0.096 local terms energy: -56.695021 where: bonds (distance) C4'-P energy: -11.087 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -8.392 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: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -124.705486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.705486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.705486 (E_RNA) where: Base-Base interactions energy: -54.270 where: short stacking energy: -53.887 Base-Backbone interact. energy: -0.001 local terms energy: -70.435052 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -15.723 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: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -98.331380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.331380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.331380 (E_RNA) where: Base-Base interactions energy: -36.907 where: short stacking energy: -36.907 Base-Backbone interact. energy: -1.738 local terms energy: -59.686339 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -9.410 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: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -118.623027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.623027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.623027 (E_RNA) where: Base-Base interactions energy: -49.433 where: short stacking energy: -49.315 Base-Backbone interact. energy: -0.096 local terms energy: -69.093421 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -10.284 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: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -86.598665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.598665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.598665 (E_RNA) where: Base-Base interactions energy: -32.586 where: short stacking energy: -32.586 Base-Backbone interact. energy: -0.253 local terms energy: -53.759419 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -4.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -85.359952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.359952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.359952 (E_RNA) where: Base-Base interactions energy: -32.597 where: short stacking energy: -32.597 Base-Backbone interact. energy: -0.081 local terms energy: -52.682527 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -8.311 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -10.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -80.526114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.526114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.526114 (E_RNA) where: Base-Base interactions energy: -27.253 where: short stacking energy: -25.885 Base-Backbone interact. energy: -0.181 local terms energy: -53.092093 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -11.825 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -6.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -84.855863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.855863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.855863 (E_RNA) where: Base-Base interactions energy: -34.294 where: short stacking energy: -33.374 Base-Backbone interact. energy: -0.229 local terms energy: -50.333523 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -6.290 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -7.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -68.766564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.766564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.766564 (E_RNA) where: Base-Base interactions energy: -18.289 where: short stacking energy: -18.289 Base-Backbone interact. energy: -0.296 local terms energy: -50.182421 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: 0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -123.151437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.151437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.151437 (E_RNA) where: Base-Base interactions energy: -58.186 where: short stacking energy: -58.186 Base-Backbone interact. energy: -0.036 local terms energy: -64.929916 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -16.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -133.414438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.414438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.414438 (E_RNA) where: Base-Base interactions energy: -62.649 where: short stacking energy: -52.066 Base-Backbone interact. energy: -0.020 local terms energy: -70.745815 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -11.205 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -16.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -117.064013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.064013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.064013 (E_RNA) where: Base-Base interactions energy: -60.803 where: short stacking energy: -50.314 Base-Backbone interact. energy: -0.017 local terms energy: -56.243174 where: bonds (distance) C4'-P energy: -11.396 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -8.919 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -13.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -119.666111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.666111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.666111 (E_RNA) where: Base-Base interactions energy: -53.738 where: short stacking energy: -43.781 Base-Backbone interact. energy: 0.375 local terms energy: -66.303836 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -12.299 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: -13.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -94.336747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.336747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.336747 (E_RNA) where: Base-Base interactions energy: -37.484 where: short stacking energy: -37.484 Base-Backbone interact. energy: -0.033 local terms energy: -56.820143 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -5.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -86.902347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.902347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.902347 (E_RNA) where: Base-Base interactions energy: -33.856 where: short stacking energy: -33.856 Base-Backbone interact. energy: -0.062 local terms energy: -52.984949 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -9.452 flat angles P-C4'-P energy: -3.909 tors. eta vs tors. theta energy: -9.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -101.496898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.496898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.496898 (E_RNA) where: Base-Base interactions energy: -38.219 where: short stacking energy: -38.219 Base-Backbone interact. energy: -0.001 local terms energy: -63.277616 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -12.382 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -13.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -79.521687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.521687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.521687 (E_RNA) where: Base-Base interactions energy: -31.435 where: short stacking energy: -31.435 Base-Backbone interact. energy: -0.106 local terms energy: -47.980669 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -1.827 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: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -71.446400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.446400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.446400 (E_RNA) where: Base-Base interactions energy: -23.469 where: short stacking energy: -23.469 Base-Backbone interact. energy: -0.188 local terms energy: -47.789789 where: bonds (distance) C4'-P energy: -11.294 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -11.748 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -4.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -69.612301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.612301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.612301 (E_RNA) where: Base-Base interactions energy: -24.365 where: short stacking energy: -22.924 Base-Backbone interact. energy: -0.010 local terms energy: -45.237574 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -7.527 flat angles P-C4'-P energy: -2.745 tors. eta vs tors. theta energy: -6.556 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: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -132.902556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.902556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.902556 (E_RNA) where: Base-Base interactions energy: -59.897 where: short stacking energy: -59.897 Base-Backbone interact. energy: -0.002 local terms energy: -73.003466 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -20.122 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: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -110.571048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.571048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.571048 (E_RNA) where: Base-Base interactions energy: -47.089 where: short stacking energy: -43.398 Base-Backbone interact. energy: 0.003 local terms energy: -63.485645 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -12.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -133.966690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.966690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.966690 (E_RNA) where: Base-Base interactions energy: -65.799 where: short stacking energy: -57.345 Base-Backbone interact. energy: -0.000 local terms energy: -68.167816 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -10.800 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -102.435988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.435988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.435988 (E_RNA) where: Base-Base interactions energy: -45.609 where: short stacking energy: -32.962 Base-Backbone interact. energy: -0.126 local terms energy: -56.700745 where: bonds (distance) C4'-P energy: -10.905 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -5.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -92.712555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.712555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.712555 (E_RNA) where: Base-Base interactions energy: -33.150 where: short stacking energy: -29.719 Base-Backbone interact. energy: -0.049 local terms energy: -59.512973 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -7.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -92.415092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.415092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.415092 (E_RNA) where: Base-Base interactions energy: -40.400 where: short stacking energy: -32.861 Base-Backbone interact. energy: -0.158 local terms energy: -51.857057 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -10.976 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -7.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -102.063672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.063672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.063672 (E_RNA) where: Base-Base interactions energy: -43.228 where: short stacking energy: -43.228 Base-Backbone interact. energy: -0.006 local terms energy: -58.830148 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -11.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -72.594995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.594995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.594995 (E_RNA) where: Base-Base interactions energy: -25.847 where: short stacking energy: -25.847 Base-Backbone interact. energy: -0.176 local terms energy: -46.571552 where: bonds (distance) C4'-P energy: -8.854 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -83.954089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.954089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.954089 (E_RNA) where: Base-Base interactions energy: -30.113 where: short stacking energy: -30.113 Base-Backbone interact. energy: -0.064 local terms energy: -53.777417 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -9.494 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -8.322 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: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -75.858876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.858876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.858876 (E_RNA) where: Base-Base interactions energy: -22.199 where: short stacking energy: -20.733 Base-Backbone interact. energy: -0.098 local terms energy: -53.561825 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -12.111 flat angles P-C4'-P energy: -9.368 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: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -136.919215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.919215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.919215 (E_RNA) where: Base-Base interactions energy: -60.796 where: short stacking energy: -60.796 Base-Backbone interact. energy: -0.000 local terms energy: -76.123341 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -132.342896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.342896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.342896 (E_RNA) where: Base-Base interactions energy: -63.044 where: short stacking energy: -63.044 Base-Backbone interact. energy: -0.001 local terms energy: -69.296938 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -18.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -101.116467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.116467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.116467 (E_RNA) where: Base-Base interactions energy: -38.902 where: short stacking energy: -36.933 Base-Backbone interact. energy: -0.235 local terms energy: -61.980000 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -10.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -112.130353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.130353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.130353 (E_RNA) where: Base-Base interactions energy: -46.354 where: short stacking energy: -36.743 Base-Backbone interact. energy: -0.236 local terms energy: -65.540521 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -9.513 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: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -86.790965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.790965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.790965 (E_RNA) where: Base-Base interactions energy: -32.807 where: short stacking energy: -31.994 Base-Backbone interact. energy: -0.108 local terms energy: -53.875912 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -10.672 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -6.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -93.225149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.225149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.225149 (E_RNA) where: Base-Base interactions energy: -38.942 where: short stacking energy: -39.842 Base-Backbone interact. energy: -0.024 local terms energy: -54.258660 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -7.054 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: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -82.612631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.612631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.612631 (E_RNA) where: Base-Base interactions energy: -33.964 where: short stacking energy: -33.964 Base-Backbone interact. energy: -0.061 local terms energy: -48.587390 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -0.448 tors. eta vs tors. theta energy: -7.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -75.904787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.904787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.904787 (E_RNA) where: Base-Base interactions energy: -31.140 where: short stacking energy: -29.294 Base-Backbone interact. energy: -0.085 local terms energy: -44.679789 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -7.877 flat angles C4'-P-C4' energy: -10.174 flat angles P-C4'-P energy: -3.166 tors. eta vs tors. theta energy: -9.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -67.797363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.797363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.797363 (E_RNA) where: Base-Base interactions energy: -22.121 where: short stacking energy: -13.774 Base-Backbone interact. energy: -0.180 local terms energy: -45.496309 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -11.474 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: 2.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -72.047045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.047045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.047045 (E_RNA) where: Base-Base interactions energy: -20.362 where: short stacking energy: -20.362 Base-Backbone interact. energy: 1.465 local terms energy: -53.149988 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -10.317 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -2.357 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: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -123.839123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.839123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.839123 (E_RNA) where: Base-Base interactions energy: -55.800 where: short stacking energy: -50.643 Base-Backbone interact. energy: -0.047 local terms energy: -67.991719 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -14.081 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: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -102.272770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.272770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.272770 (E_RNA) where: Base-Base interactions energy: -45.357 where: short stacking energy: -45.357 Base-Backbone interact. energy: 1.310 local terms energy: -58.226569 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -10.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -112.479944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.479944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.479944 (E_RNA) where: Base-Base interactions energy: -50.843 where: short stacking energy: -50.843 Base-Backbone interact. energy: -0.003 local terms energy: -61.634263 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -12.074 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -9.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -82.563229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.563229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.563229 (E_RNA) where: Base-Base interactions energy: -34.387 where: short stacking energy: -31.606 Base-Backbone interact. energy: 0.072 local terms energy: -48.247334 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -11.387 flat angles C4'-P-C4' energy: -9.771 flat angles P-C4'-P energy: -8.831 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: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -98.531193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.531193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.531193 (E_RNA) where: Base-Base interactions energy: -40.004 where: short stacking energy: -40.004 Base-Backbone interact. energy: -0.561 local terms energy: -57.966481 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -83.204995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.204995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.204995 (E_RNA) where: Base-Base interactions energy: -28.495 where: short stacking energy: -28.495 Base-Backbone interact. energy: -0.092 local terms energy: -54.617836 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -11.683 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -4.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -83.275620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.275620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.275620 (E_RNA) where: Base-Base interactions energy: -30.424 where: short stacking energy: -30.424 Base-Backbone interact. energy: -0.062 local terms energy: -52.789406 where: bonds (distance) C4'-P energy: -10.593 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -12.400 flat angles P-C4'-P energy: -4.085 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: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -75.028169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.028169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.028169 (E_RNA) where: Base-Base interactions energy: -20.086 where: short stacking energy: -20.086 Base-Backbone interact. energy: -0.001 local terms energy: -54.940888 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -11.093 flat angles P-C4'-P energy: -5.708 tors. eta vs tors. theta energy: -9.953 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: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -71.002014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.002014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.002014 (E_RNA) where: Base-Base interactions energy: -28.085 where: short stacking energy: -26.164 Base-Backbone interact. energy: -0.012 local terms energy: -42.904115 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -11.440 flat angles C4'-P-C4' energy: -9.803 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -1.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -84.771150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.771150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.771150 (E_RNA) where: Base-Base interactions energy: -29.475 where: short stacking energy: -27.743 Base-Backbone interact. energy: -0.104 local terms energy: -55.191994 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -4.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -122.021807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.021807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.021807 (E_RNA) where: Base-Base interactions energy: -60.424 where: short stacking energy: -49.828 Base-Backbone interact. energy: -0.080 local terms energy: -61.517699 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -8.465 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: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -124.172909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.172909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.172909 (E_RNA) where: Base-Base interactions energy: -54.270 where: short stacking energy: -54.270 Base-Backbone interact. energy: -0.022 local terms energy: -69.880799 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -15.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -98.512409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.512409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.512409 (E_RNA) where: Base-Base interactions energy: -37.205 where: short stacking energy: -35.615 Base-Backbone interact. energy: 0.517 local terms energy: -61.824494 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -8.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -82.756298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.756298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.756298 (E_RNA) where: Base-Base interactions energy: -27.273 where: short stacking energy: -22.351 Base-Backbone interact. energy: -0.201 local terms energy: -55.281987 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -10.388 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -5.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -97.523058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.523058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.523058 (E_RNA) where: Base-Base interactions energy: -37.105 where: short stacking energy: -34.204 Base-Backbone interact. energy: -0.018 local terms energy: -60.400292 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -11.560 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -8.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -83.372475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.372475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.372475 (E_RNA) where: Base-Base interactions energy: -23.116 where: short stacking energy: -23.116 Base-Backbone interact. energy: -0.140 local terms energy: -60.116662 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -11.162 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -6.353 tors. eta vs tors. theta energy: -9.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -74.899213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.899213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.899213 (E_RNA) where: Base-Base interactions energy: -22.166 where: short stacking energy: -22.166 Base-Backbone interact. energy: -0.103 local terms energy: -52.630787 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -6.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -80.577304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.577304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.577304 (E_RNA) where: Base-Base interactions energy: -30.071 where: short stacking energy: -28.130 Base-Backbone interact. energy: -0.111 local terms energy: -50.396209 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -7.285 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -7.329 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: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -68.873722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.873722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.873722 (E_RNA) where: Base-Base interactions energy: -24.619 where: short stacking energy: -24.619 Base-Backbone interact. energy: -0.389 local terms energy: -43.865771 where: bonds (distance) C4'-P energy: -7.600 bonds (distance) P-C4' energy: -12.034 flat angles C4'-P-C4' energy: -7.322 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -8.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -72.245844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.245844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.245844 (E_RNA) where: Base-Base interactions energy: -23.205 where: short stacking energy: -23.205 Base-Backbone interact. energy: -0.366 local terms energy: -48.675438 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -11.771 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -6.837 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: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -124.292180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.292180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.292180 (E_RNA) where: Base-Base interactions energy: -52.095 where: short stacking energy: -52.095 Base-Backbone interact. energy: -0.000 local terms energy: -72.196552 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -16.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -128.054200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.054200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.054200 (E_RNA) where: Base-Base interactions energy: -52.399 where: short stacking energy: -51.917 Base-Backbone interact. energy: 0.599 local terms energy: -76.253441 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -15.152 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: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -102.258024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.258024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.258024 (E_RNA) where: Base-Base interactions energy: -45.361 where: short stacking energy: -32.565 Base-Backbone interact. energy: -0.225 local terms energy: -56.672019 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -3.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -110.615952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.615952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.615952 (E_RNA) where: Base-Base interactions energy: -46.199 where: short stacking energy: -32.766 Base-Backbone interact. energy: -0.406 local terms energy: -64.010909 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -6.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -102.395826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.395826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.395826 (E_RNA) where: Base-Base interactions energy: -44.648 where: short stacking energy: -41.832 Base-Backbone interact. energy: -0.075 local terms energy: -57.672602 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -8.889 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -10.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -92.917912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.917912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.917912 (E_RNA) where: Base-Base interactions energy: -42.233 where: short stacking energy: -41.047 Base-Backbone interact. energy: -0.112 local terms energy: -50.572791 where: bonds (distance) C4'-P energy: -11.509 bonds (distance) P-C4' energy: -10.771 flat angles C4'-P-C4' energy: -10.914 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -10.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -83.519001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.519001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.519001 (E_RNA) where: Base-Base interactions energy: -30.974 where: short stacking energy: -30.974 Base-Backbone interact. energy: -0.094 local terms energy: -52.450877 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -7.798 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: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -77.556147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.556147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.556147 (E_RNA) where: Base-Base interactions energy: -25.098 where: short stacking energy: -25.098 Base-Backbone interact. energy: -0.023 local terms energy: -52.435310 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -10.704 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -7.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -80.518764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.518764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.518764 (E_RNA) where: Base-Base interactions energy: -23.937 where: short stacking energy: -24.337 Base-Backbone interact. energy: 1.067 local terms energy: -57.648963 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -2.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -67.420001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.420001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.420001 (E_RNA) where: Base-Base interactions energy: -19.185 where: short stacking energy: -17.521 Base-Backbone interact. energy: -0.219 local terms energy: -48.016855 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -6.324 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: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -132.359589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.359589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.359589 (E_RNA) where: Base-Base interactions energy: -62.776 where: short stacking energy: -62.776 Base-Backbone interact. energy: 0.335 local terms energy: -69.918876 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -18.044 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: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -122.449741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.449741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.449741 (E_RNA) where: Base-Base interactions energy: -53.120 where: short stacking energy: -53.320 Base-Backbone interact. energy: -0.031 local terms energy: -69.298561 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -100.293878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.293878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.293878 (E_RNA) where: Base-Base interactions energy: -37.763 where: short stacking energy: -37.763 Base-Backbone interact. energy: -0.176 local terms energy: -62.354417 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -9.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -92.985190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.985190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.985190 (E_RNA) where: Base-Base interactions energy: -42.881 where: short stacking energy: -27.607 Base-Backbone interact. energy: -0.376 local terms energy: -49.728490 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -10.758 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -7.277 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: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -92.478380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.478380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.478380 (E_RNA) where: Base-Base interactions energy: -27.838 where: short stacking energy: -27.653 Base-Backbone interact. energy: -0.192 local terms energy: -64.447988 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -10.762 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -14.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -88.311680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.311680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.311680 (E_RNA) where: Base-Base interactions energy: -35.969 where: short stacking energy: -35.969 Base-Backbone interact. energy: 1.290 local terms energy: -53.632780 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -10.342 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -3.933 tors. eta vs tors. theta energy: -12.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -98.779947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.779947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.779947 (E_RNA) where: Base-Base interactions energy: -40.805 where: short stacking energy: -32.815 Base-Backbone interact. energy: -0.312 local terms energy: -57.662763 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -7.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -70.299856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.299856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.299856 (E_RNA) where: Base-Base interactions energy: -25.571 where: short stacking energy: -25.571 Base-Backbone interact. energy: -0.418 local terms energy: -44.310754 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -9.163 flat angles P-C4'-P energy: -6.381 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: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -84.847264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.847264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.847264 (E_RNA) where: Base-Base interactions energy: -33.460 where: short stacking energy: -33.460 Base-Backbone interact. energy: -0.028 local terms energy: -51.358653 where: bonds (distance) C4'-P energy: -10.097 bonds (distance) P-C4' energy: -12.209 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -6.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -64.675950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.675950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.675950 (E_RNA) where: Base-Base interactions energy: -22.106 where: short stacking energy: -22.106 Base-Backbone interact. energy: -0.263 local terms energy: -42.307199 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -10.212 flat angles P-C4'-P energy: -2.549 tors. eta vs tors. theta energy: -2.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -128.804549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.804549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.804549 (E_RNA) where: Base-Base interactions energy: -54.475 where: short stacking energy: -54.475 Base-Backbone interact. energy: -0.095 local terms energy: -74.235106 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -11.827 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -19.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -122.862752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.862752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.862752 (E_RNA) where: Base-Base interactions energy: -53.539 where: short stacking energy: -51.207 Base-Backbone interact. energy: -0.219 local terms energy: -69.105085 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -11.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -97.048920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.048920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.048920 (E_RNA) where: Base-Base interactions energy: -36.749 where: short stacking energy: -36.749 Base-Backbone interact. energy: -0.019 local terms energy: -60.280894 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -11.591 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -9.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -109.201362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.201362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.201362 (E_RNA) where: Base-Base interactions energy: -51.866 where: short stacking energy: -27.348 Base-Backbone interact. energy: -0.023 local terms energy: -57.311790 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -7.494 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: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -98.593533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.593533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.593533 (E_RNA) where: Base-Base interactions energy: -31.939 where: short stacking energy: -31.939 Base-Backbone interact. energy: 0.553 local terms energy: -67.207725 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -9.779 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: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -82.311234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.311234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.311234 (E_RNA) where: Base-Base interactions energy: -26.729 where: short stacking energy: -26.729 Base-Backbone interact. energy: -0.026 local terms energy: -55.556268 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -10.039 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: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -84.352051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.352051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.352051 (E_RNA) where: Base-Base interactions energy: -27.753 where: short stacking energy: -22.964 Base-Backbone interact. energy: -0.405 local terms energy: -56.194165 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -8.795 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -7.432 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: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -77.676755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.676755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.676755 (E_RNA) where: Base-Base interactions energy: -28.358 where: short stacking energy: -28.358 Base-Backbone interact. energy: -0.511 local terms energy: -48.807862 where: bonds (distance) C4'-P energy: -9.483 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -9.846 flat angles P-C4'-P energy: -8.138 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: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -81.996594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.996594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.996594 (E_RNA) where: Base-Base interactions energy: -35.238 where: short stacking energy: -26.236 Base-Backbone interact. energy: -0.195 local terms energy: -46.563581 where: bonds (distance) C4'-P energy: -10.780 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -2.573 tors. eta vs tors. theta energy: -6.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -69.952274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.952274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.952274 (E_RNA) where: Base-Base interactions energy: -20.812 where: short stacking energy: -20.812 Base-Backbone interact. energy: -0.176 local terms energy: -48.964343 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -11.567 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -4.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -124.354258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.354258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.354258 (E_RNA) where: Base-Base interactions energy: -53.341 where: short stacking energy: -53.341 Base-Backbone interact. energy: -0.078 local terms energy: -70.934910 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -14.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -127.242304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.242304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.242304 (E_RNA) where: Base-Base interactions energy: -54.964 where: short stacking energy: -54.964 Base-Backbone interact. energy: -0.005 local terms energy: -72.272924 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -15.465 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: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -122.793985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.793985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.793985 (E_RNA) where: Base-Base interactions energy: -52.920 where: short stacking energy: -49.660 Base-Backbone interact. energy: -0.206 local terms energy: -69.667994 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -11.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -97.204953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.204953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.204953 (E_RNA) where: Base-Base interactions energy: -35.533 where: short stacking energy: -35.533 Base-Backbone interact. energy: -0.112 local terms energy: -61.560715 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -9.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -98.190503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.190503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.190503 (E_RNA) where: Base-Base interactions energy: -36.811 where: short stacking energy: -35.621 Base-Backbone interact. energy: -0.660 local terms energy: -60.719428 where: bonds (distance) C4'-P energy: -11.185 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -10.485 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -8.928 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: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -94.489098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.489098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.489098 (E_RNA) where: Base-Base interactions energy: -36.829 where: short stacking energy: -36.829 Base-Backbone interact. energy: -0.002 local terms energy: -57.658339 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -12.402 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -9.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -80.786928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.786928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.786928 (E_RNA) where: Base-Base interactions energy: -33.783 where: short stacking energy: -33.783 Base-Backbone interact. energy: -0.067 local terms energy: -46.936100 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -9.849 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -5.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -84.175945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.175945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.175945 (E_RNA) where: Base-Base interactions energy: -33.745 where: short stacking energy: -33.745 Base-Backbone interact. energy: -0.139 local terms energy: -50.292790 where: bonds (distance) C4'-P energy: -10.693 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -9.253 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -9.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -69.659671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.659671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.659671 (E_RNA) where: Base-Base interactions energy: -26.031 where: short stacking energy: -24.276 Base-Backbone interact. energy: -0.503 local terms energy: -43.125505 where: bonds (distance) C4'-P energy: -9.315 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -3.973 tors. eta vs tors. theta energy: 0.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -68.953951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.953951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.953951 (E_RNA) where: Base-Base interactions energy: -23.572 where: short stacking energy: -22.568 Base-Backbone interact. energy: -0.075 local terms energy: -45.306912 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -11.644 flat angles C4'-P-C4' energy: -10.502 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -2.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -134.155809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.155809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.155809 (E_RNA) where: Base-Base interactions energy: -57.980 where: short stacking energy: -57.980 Base-Backbone interact. energy: -0.000 local terms energy: -76.175979 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -10.667 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: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -118.570169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.570169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.570169 (E_RNA) where: Base-Base interactions energy: -50.398 where: short stacking energy: -50.398 Base-Backbone interact. energy: -0.003 local terms energy: -68.168591 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -13.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -108.581896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.581896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.581896 (E_RNA) where: Base-Base interactions energy: -40.877 where: short stacking energy: -40.877 Base-Backbone interact. energy: -0.000 local terms energy: -67.704197 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -10.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -97.675026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.675026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.675026 (E_RNA) where: Base-Base interactions energy: -41.164 where: short stacking energy: -40.411 Base-Backbone interact. energy: -0.220 local terms energy: -56.290931 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -9.035 flat angles P-C4'-P energy: -5.007 tors. eta vs tors. theta energy: -11.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -84.847707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.847707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.847707 (E_RNA) where: Base-Base interactions energy: -30.085 where: short stacking energy: -30.085 Base-Backbone interact. energy: -0.100 local terms energy: -54.662877 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -2.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -88.762750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.762750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.762750 (E_RNA) where: Base-Base interactions energy: -32.435 where: short stacking energy: -27.484 Base-Backbone interact. energy: -0.593 local terms energy: -55.734657 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -7.193 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: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -84.726386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.726386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.726386 (E_RNA) where: Base-Base interactions energy: -27.387 where: short stacking energy: -27.387 Base-Backbone interact. energy: -0.075 local terms energy: -57.264050 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -11.695 flat angles P-C4'-P energy: -6.980 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: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -77.159472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.159472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.159472 (E_RNA) where: Base-Base interactions energy: -23.690 where: short stacking energy: -23.690 Base-Backbone interact. energy: -0.066 local terms energy: -53.404326 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -11.143 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -6.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -83.822224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.822224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.822224 (E_RNA) where: Base-Base interactions energy: -32.962 where: short stacking energy: -32.962 Base-Backbone interact. energy: -0.003 local terms energy: -50.857176 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -7.918 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -10.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -67.434595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.434595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.434595 (E_RNA) where: Base-Base interactions energy: -25.091 where: short stacking energy: -24.652 Base-Backbone interact. energy: 0.158 local terms energy: -42.501487 where: bonds (distance) C4'-P energy: -10.672 bonds (distance) P-C4' energy: -10.617 flat angles C4'-P-C4' energy: -10.994 flat angles P-C4'-P energy: -5.473 tors. eta vs tors. theta energy: -4.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -148.139850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.139850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.139850 (E_RNA) where: Base-Base interactions energy: -67.786 where: short stacking energy: -67.786 Base-Backbone interact. energy: -0.000 local terms energy: -80.353819 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -21.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -112.283635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.283635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.283635 (E_RNA) where: Base-Base interactions energy: -45.937 where: short stacking energy: -45.937 Base-Backbone interact. energy: -0.451 local terms energy: -65.895699 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -11.454 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: 105 Temperature: 1.000000 Total energy: -116.105041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.105041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.105041 (E_RNA) where: Base-Base interactions energy: -52.192 where: short stacking energy: -41.772 Base-Backbone interact. energy: -0.039 local terms energy: -63.874160 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -13.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -125.158261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.158261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.158261 (E_RNA) where: Base-Base interactions energy: -54.531 where: short stacking energy: -54.831 Base-Backbone interact. energy: -0.035 local terms energy: -70.591735 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -18.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -94.968877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.968877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.968877 (E_RNA) where: Base-Base interactions energy: -39.763 where: short stacking energy: -32.856 Base-Backbone interact. energy: -0.421 local terms energy: -54.785674 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -7.836 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: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -90.345220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.345220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.345220 (E_RNA) where: Base-Base interactions energy: -26.990 where: short stacking energy: -26.990 Base-Backbone interact. energy: -0.011 local terms energy: -63.344476 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -4.846 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: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -94.305981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.305981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.305981 (E_RNA) where: Base-Base interactions energy: -40.365 where: short stacking energy: -40.365 Base-Backbone interact. energy: -0.106 local terms energy: -53.835269 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -10.102 flat angles P-C4'-P energy: -5.450 tors. eta vs tors. theta energy: -8.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -77.081426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.081426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.081426 (E_RNA) where: Base-Base interactions energy: -26.309 where: short stacking energy: -26.309 Base-Backbone interact. energy: -0.008 local terms energy: -50.764378 where: bonds (distance) C4'-P energy: -10.143 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -3.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -78.040605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.040605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.040605 (E_RNA) where: Base-Base interactions energy: -26.711 where: short stacking energy: -26.630 Base-Backbone interact. energy: 0.263 local terms energy: -51.593060 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -1.215 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: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -77.360078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.360078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.360078 (E_RNA) where: Base-Base interactions energy: -28.934 where: short stacking energy: -25.789 Base-Backbone interact. energy: -0.276 local terms energy: -48.150698 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -10.348 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -6.069 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: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -112.315678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.315678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.315678 (E_RNA) where: Base-Base interactions energy: -46.078 where: short stacking energy: -46.078 Base-Backbone interact. energy: -0.157 local terms energy: -66.080794 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -10.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -124.415205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.415205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.415205 (E_RNA) where: Base-Base interactions energy: -50.582 where: short stacking energy: -50.582 Base-Backbone interact. energy: 0.397 local terms energy: -74.230622 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -12.035 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: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -131.346658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.346658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.346658 (E_RNA) where: Base-Base interactions energy: -58.858 where: short stacking energy: -47.700 Base-Backbone interact. energy: -0.224 local terms energy: -72.264575 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -12.494 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -17.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -116.077607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.077607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.077607 (E_RNA) where: Base-Base interactions energy: -54.228 where: short stacking energy: -54.228 Base-Backbone interact. energy: -0.004 local terms energy: -61.845883 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -12.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -108.859450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.859450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.859450 (E_RNA) where: Base-Base interactions energy: -43.987 where: short stacking energy: -43.987 Base-Backbone interact. energy: -0.098 local terms energy: -64.774887 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -15.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -85.597767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.597767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.597767 (E_RNA) where: Base-Base interactions energy: -31.456 where: short stacking energy: -31.456 Base-Backbone interact. energy: -0.047 local terms energy: -54.094477 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -5.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -80.683383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.683383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.683383 (E_RNA) where: Base-Base interactions energy: -31.225 where: short stacking energy: -22.400 Base-Backbone interact. energy: -0.181 local terms energy: -49.277165 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -2.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -81.516634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.516634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.516634 (E_RNA) where: Base-Base interactions energy: -30.617 where: short stacking energy: -30.617 Base-Backbone interact. energy: -0.463 local terms energy: -50.436480 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -4.321 tors. eta vs tors. theta energy: -7.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -73.192174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.192174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.192174 (E_RNA) where: Base-Base interactions energy: -34.107 where: short stacking energy: -34.107 Base-Backbone interact. energy: 0.705 local terms energy: -39.790605 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -8.077 flat angles C4'-P-C4' energy: -10.125 flat angles P-C4'-P energy: -3.788 tors. eta vs tors. theta energy: -5.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -75.817132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.817132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.817132 (E_RNA) where: Base-Base interactions energy: -26.218 where: short stacking energy: -26.218 Base-Backbone interact. energy: -0.021 local terms energy: -49.578643 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -0.543 tors. eta vs tors. theta energy: -8.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -115.589043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.589043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.589043 (E_RNA) where: Base-Base interactions energy: -50.842 where: short stacking energy: -50.842 Base-Backbone interact. energy: -0.003 local terms energy: -64.744761 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -12.209 flat angles C4'-P-C4' energy: -11.282 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -15.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -132.207944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.207944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.207944 (E_RNA) where: Base-Base interactions energy: -72.947 where: short stacking energy: -43.767 Base-Backbone interact. energy: -0.244 local terms energy: -59.017576 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -8.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -101.831146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.831146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.831146 (E_RNA) where: Base-Base interactions energy: -37.783 where: short stacking energy: -37.783 Base-Backbone interact. energy: -0.024 local terms energy: -64.024345 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -9.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -120.504486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.504486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.504486 (E_RNA) where: Base-Base interactions energy: -55.305 where: short stacking energy: -55.305 Base-Backbone interact. energy: -0.113 local terms energy: -65.086465 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -11.948 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -14.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -90.859251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.859251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.859251 (E_RNA) where: Base-Base interactions energy: -40.383 where: short stacking energy: -34.613 Base-Backbone interact. energy: -0.065 local terms energy: -50.410967 where: bonds (distance) C4'-P energy: -10.990 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -2.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -87.968753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.968753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.968753 (E_RNA) where: Base-Base interactions energy: -34.991 where: short stacking energy: -34.991 Base-Backbone interact. energy: -0.000 local terms energy: -52.977691 where: bonds (distance) C4'-P energy: -9.260 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -9.265 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: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -80.776854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.776854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.776854 (E_RNA) where: Base-Base interactions energy: -21.230 where: short stacking energy: -21.230 Base-Backbone interact. energy: -0.096 local terms energy: -59.451257 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -12.806 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: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -80.936260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.936260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.936260 (E_RNA) where: Base-Base interactions energy: -31.923 where: short stacking energy: -31.923 Base-Backbone interact. energy: -0.107 local terms energy: -48.906809 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -8.333 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -3.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -64.983358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.983358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.983358 (E_RNA) where: Base-Base interactions energy: -19.504 where: short stacking energy: -14.712 Base-Backbone interact. energy: -0.286 local terms energy: -45.193271 where: bonds (distance) C4'-P energy: -8.160 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: 1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -71.116213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.116213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.116213 (E_RNA) where: Base-Base interactions energy: -28.456 where: short stacking energy: -28.456 Base-Backbone interact. energy: -0.773 local terms energy: -41.887172 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -8.710 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -5.655 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: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -159.799513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.799513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.799513 (E_RNA) where: Base-Base interactions energy: -89.877 where: short stacking energy: -59.967 Base-Backbone interact. energy: -0.095 local terms energy: -69.828009 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -17.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -114.797900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.797900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.797900 (E_RNA) where: Base-Base interactions energy: -54.790 where: short stacking energy: -54.790 Base-Backbone interact. energy: -0.000 local terms energy: -60.007964 where: bonds (distance) C4'-P energy: -10.668 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -15.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -105.767615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.767615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.767615 (E_RNA) where: Base-Base interactions energy: -40.510 where: short stacking energy: -38.553 Base-Backbone interact. energy: -0.153 local terms energy: -65.105061 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -4.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -102.079747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.079747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.079747 (E_RNA) where: Base-Base interactions energy: -47.111 where: short stacking energy: -45.810 Base-Backbone interact. energy: -0.067 local terms energy: -54.901068 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -7.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -106.382768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.382768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.382768 (E_RNA) where: Base-Base interactions energy: -46.678 where: short stacking energy: -46.678 Base-Backbone interact. energy: -0.021 local terms energy: -59.683965 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -5.138 tors. eta vs tors. theta energy: -13.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -76.813217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.813217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.813217 (E_RNA) where: Base-Base interactions energy: -26.233 where: short stacking energy: -26.533 Base-Backbone interact. energy: 3.093 local terms energy: -53.673656 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -9.603 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -3.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -78.606588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.606588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.606588 (E_RNA) where: Base-Base interactions energy: -24.752 where: short stacking energy: -23.845 Base-Backbone interact. energy: 0.107 local terms energy: -53.960951 where: bonds (distance) C4'-P energy: -11.926 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -4.947 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: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -78.889369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.889369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.889369 (E_RNA) where: Base-Base interactions energy: -29.862 where: short stacking energy: -27.676 Base-Backbone interact. energy: -0.056 local terms energy: -48.972038 where: bonds (distance) C4'-P energy: -10.362 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -11.282 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -6.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -73.779944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.779944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.779944 (E_RNA) where: Base-Base interactions energy: -24.640 where: short stacking energy: -24.640 Base-Backbone interact. energy: -0.037 local terms energy: -49.103008 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -12.044 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -4.320 tors. eta vs tors. theta energy: -4.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -68.544300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.544300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.544300 (E_RNA) where: Base-Base interactions energy: -20.831 where: short stacking energy: -20.831 Base-Backbone interact. energy: 0.401 local terms energy: -48.114209 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -9.102 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -165.033480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.033480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.033480 (E_RNA) where: Base-Base interactions energy: -89.382 where: short stacking energy: -62.967 Base-Backbone interact. energy: -0.734 local terms energy: -74.917404 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -20.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -126.929694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.929694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.929694 (E_RNA) where: Base-Base interactions energy: -58.308 where: short stacking energy: -49.190 Base-Backbone interact. energy: -0.175 local terms energy: -68.447153 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -13.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -108.386205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.386205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.386205 (E_RNA) where: Base-Base interactions energy: -46.833 where: short stacking energy: -46.833 Base-Backbone interact. energy: -0.015 local terms energy: -61.538348 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -5.982 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: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -103.431867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.431867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.431867 (E_RNA) where: Base-Base interactions energy: -41.241 where: short stacking energy: -41.241 Base-Backbone interact. energy: -0.101 local terms energy: -62.089754 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -13.308 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -9.830 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: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -99.083452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.083452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.083452 (E_RNA) where: Base-Base interactions energy: -42.964 where: short stacking energy: -42.964 Base-Backbone interact. energy: -0.258 local terms energy: -55.861839 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -10.765 flat angles C4'-P-C4' energy: -10.498 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -10.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -96.651678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.651678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.651678 (E_RNA) where: Base-Base interactions energy: -40.864 where: short stacking energy: -29.183 Base-Backbone interact. energy: -0.094 local terms energy: -55.694262 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -11.251 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: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -80.488154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.488154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.488154 (E_RNA) where: Base-Base interactions energy: -23.613 where: short stacking energy: -23.613 Base-Backbone interact. energy: -0.235 local terms energy: -56.640996 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -4.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -68.948466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.948466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.948466 (E_RNA) where: Base-Base interactions energy: -25.910 where: short stacking energy: -25.910 Base-Backbone interact. energy: 0.362 local terms energy: -43.400442 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -12.732 flat angles C4'-P-C4' energy: -11.922 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: -2.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -66.540589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.540589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.540589 (E_RNA) where: Base-Base interactions energy: -22.752 where: short stacking energy: -17.802 Base-Backbone interact. energy: -0.893 local terms energy: -42.895057 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -7.541 flat angles P-C4'-P energy: -4.301 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: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -65.618280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.618280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.618280 (E_RNA) where: Base-Base interactions energy: -17.858 where: short stacking energy: -17.858 Base-Backbone interact. energy: -0.226 local terms energy: -47.533890 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -10.032 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -1.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -127.436100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.436100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.436100 (E_RNA) where: Base-Base interactions energy: -53.708 where: short stacking energy: -53.708 Base-Backbone interact. energy: -0.166 local terms energy: -73.562317 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -12.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -146.671284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.671284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.671284 (E_RNA) where: Base-Base interactions energy: -73.278 where: short stacking energy: -57.773 Base-Backbone interact. energy: -0.003 local terms energy: -73.390798 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -104.996521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.996521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.996521 (E_RNA) where: Base-Base interactions energy: -43.826 where: short stacking energy: -41.434 Base-Backbone interact. energy: 1.284 local terms energy: -62.454568 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -12.478 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -12.014 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: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -101.434898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.434898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.434898 (E_RNA) where: Base-Base interactions energy: -37.231 where: short stacking energy: -37.231 Base-Backbone interact. energy: -0.224 local terms energy: -63.979718 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -10.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -90.784815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.784815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.784815 (E_RNA) where: Base-Base interactions energy: -35.417 where: short stacking energy: -35.417 Base-Backbone interact. energy: 0.169 local terms energy: -55.537338 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -9.806 flat angles P-C4'-P energy: -9.571 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: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -78.761274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.761274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.761274 (E_RNA) where: Base-Base interactions energy: -33.204 where: short stacking energy: -25.721 Base-Backbone interact. energy: -0.114 local terms energy: -45.443092 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -8.899 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -1.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -82.667685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.667685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.667685 (E_RNA) where: Base-Base interactions energy: -24.723 where: short stacking energy: -24.723 Base-Backbone interact. energy: 0.558 local terms energy: -58.502141 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -8.948 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: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -83.454989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.454989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.454989 (E_RNA) where: Base-Base interactions energy: -35.154 where: short stacking energy: -32.691 Base-Backbone interact. energy: -0.067 local terms energy: -48.233598 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -6.483 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -6.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -71.794454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.794454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.794454 (E_RNA) where: Base-Base interactions energy: -21.986 where: short stacking energy: -20.136 Base-Backbone interact. energy: 0.008 local terms energy: -49.816409 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: 0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -64.113094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.113094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.113094 (E_RNA) where: Base-Base interactions energy: -23.356 where: short stacking energy: -23.356 Base-Backbone interact. energy: -0.121 local terms energy: -40.636177 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -11.662 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -0.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -127.279662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.279662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.279662 (E_RNA) where: Base-Base interactions energy: -53.098 where: short stacking energy: -53.098 Base-Backbone interact. energy: -0.003 local terms energy: -74.179187 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -18.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -140.652057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.652057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.652057 (E_RNA) where: Base-Base interactions energy: -69.336 where: short stacking energy: -58.302 Base-Backbone interact. energy: -0.026 local terms energy: -71.290070 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -13.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -112.649444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.649444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.649444 (E_RNA) where: Base-Base interactions energy: -51.185 where: short stacking energy: -50.867 Base-Backbone interact. energy: -0.030 local terms energy: -61.434340 where: bonds (distance) C4'-P energy: -10.772 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -11.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -97.919046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.919046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.919046 (E_RNA) where: Base-Base interactions energy: -39.412 where: short stacking energy: -31.072 Base-Backbone interact. energy: -0.275 local terms energy: -58.231737 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -4.227 tors. eta vs tors. theta energy: -6.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -105.638251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.638251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.638251 (E_RNA) where: Base-Base interactions energy: -42.225 where: short stacking energy: -42.225 Base-Backbone interact. energy: -0.006 local terms energy: -63.407902 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -16.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -91.507754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.507754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.507754 (E_RNA) where: Base-Base interactions energy: -38.840 where: short stacking energy: -38.717 Base-Backbone interact. energy: -0.160 local terms energy: -52.508148 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -11.192 flat angles P-C4'-P energy: -4.369 tors. eta vs tors. theta energy: -6.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -80.077470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.077470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.077470 (E_RNA) where: Base-Base interactions energy: -25.949 where: short stacking energy: -25.949 Base-Backbone interact. energy: -0.088 local terms energy: -54.040398 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -4.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -81.455417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.455417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.455417 (E_RNA) where: Base-Base interactions energy: -27.016 where: short stacking energy: -25.870 Base-Backbone interact. energy: -0.278 local terms energy: -54.161424 where: bonds (distance) C4'-P energy: -11.031 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -4.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -74.817993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.817993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.817993 (E_RNA) where: Base-Base interactions energy: -19.455 where: short stacking energy: -18.324 Base-Backbone interact. energy: -0.057 local terms energy: -55.305688 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -5.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -78.350791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.350791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.350791 (E_RNA) where: Base-Base interactions energy: -25.113 where: short stacking energy: -25.113 Base-Backbone interact. energy: -0.151 local terms energy: -53.086505 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -8.317 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -7.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -126.810935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.810935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.810935 (E_RNA) where: Base-Base interactions energy: -55.993 where: short stacking energy: -55.993 Base-Backbone interact. energy: 0.482 local terms energy: -71.299833 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -16.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -110.517104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.517104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.517104 (E_RNA) where: Base-Base interactions energy: -48.579 where: short stacking energy: -47.587 Base-Backbone interact. energy: -0.054 local terms energy: -61.884184 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -13.725 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: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -116.417261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.417261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.417261 (E_RNA) where: Base-Base interactions energy: -56.453 where: short stacking energy: -56.453 Base-Backbone interact. energy: -0.063 local terms energy: -59.901257 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -12.959 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -12.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -110.290164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.290164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.290164 (E_RNA) where: Base-Base interactions energy: -47.077 where: short stacking energy: -47.077 Base-Backbone interact. energy: -0.089 local terms energy: -63.124104 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -15.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -104.607325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.607325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.607325 (E_RNA) where: Base-Base interactions energy: -42.092 where: short stacking energy: -42.092 Base-Backbone interact. energy: -0.077 local terms energy: -62.438298 where: bonds (distance) C4'-P energy: -11.885 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -10.572 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: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -86.687193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.687193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.687193 (E_RNA) where: Base-Base interactions energy: -27.329 where: short stacking energy: -26.047 Base-Backbone interact. energy: -0.094 local terms energy: -59.263294 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -9.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -89.298933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.298933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.298933 (E_RNA) where: Base-Base interactions energy: -32.748 where: short stacking energy: -30.473 Base-Backbone interact. energy: -0.030 local terms energy: -56.520548 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -10.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -88.442915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.442915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.442915 (E_RNA) where: Base-Base interactions energy: -35.336 where: short stacking energy: -35.336 Base-Backbone interact. energy: 1.503 local terms energy: -54.609885 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -10.731 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -10.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -76.114562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.114562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.114562 (E_RNA) where: Base-Base interactions energy: -31.792 where: short stacking energy: -31.792 Base-Backbone interact. energy: -0.155 local terms energy: -44.168262 where: bonds (distance) C4'-P energy: -8.361 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -12.140 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -4.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -71.080482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.080482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.080482 (E_RNA) where: Base-Base interactions energy: -21.076 where: short stacking energy: -18.734 Base-Backbone interact. energy: -0.044 local terms energy: -49.960251 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -7.419 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -3.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -121.568997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.568997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.568997 (E_RNA) where: Base-Base interactions energy: -53.896 where: short stacking energy: -53.896 Base-Backbone interact. energy: -0.081 local terms energy: -67.592756 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -12.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -110.330797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.330797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.330797 (E_RNA) where: Base-Base interactions energy: -43.114 where: short stacking energy: -43.114 Base-Backbone interact. energy: -0.124 local terms energy: -67.092458 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -8.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -112.434963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.434963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.434963 (E_RNA) where: Base-Base interactions energy: -50.000 where: short stacking energy: -50.000 Base-Backbone interact. energy: -0.049 local terms energy: -62.385205 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -11.810 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -12.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -112.034719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.034719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.034719 (E_RNA) where: Base-Base interactions energy: -50.859 where: short stacking energy: -51.059 Base-Backbone interact. energy: -0.447 local terms energy: -60.728825 where: bonds (distance) C4'-P energy: -8.010 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -14.206 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: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -101.920068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.920068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.920068 (E_RNA) where: Base-Base interactions energy: -42.234 where: short stacking energy: -39.241 Base-Backbone interact. energy: -0.002 local terms energy: -59.684133 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -10.545 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -14.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -83.409802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.409802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.409802 (E_RNA) where: Base-Base interactions energy: -30.576 where: short stacking energy: -30.576 Base-Backbone interact. energy: 1.502 local terms energy: -54.336435 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -5.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -104.979463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.979463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.979463 (E_RNA) where: Base-Base interactions energy: -44.427 where: short stacking energy: -44.427 Base-Backbone interact. energy: -0.148 local terms energy: -60.404731 where: bonds (distance) C4'-P energy: -8.019 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -9.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -70.987935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.987935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.987935 (E_RNA) where: Base-Base interactions energy: -29.182 where: short stacking energy: -21.552 Base-Backbone interact. energy: 0.055 local terms energy: -41.860658 where: bonds (distance) C4'-P energy: -11.355 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -5.029 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -2.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -70.629603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.629603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.629603 (E_RNA) where: Base-Base interactions energy: -21.915 where: short stacking energy: -20.823 Base-Backbone interact. energy: -0.145 local terms energy: -48.569253 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -12.026 flat angles C4'-P-C4' energy: -10.906 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -7.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -75.066808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.066808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.066808 (E_RNA) where: Base-Base interactions energy: -23.552 where: short stacking energy: -22.855 Base-Backbone interact. energy: -0.017 local terms energy: -51.498011 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -9.873 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -4.287 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: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -122.199738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.199738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.199738 (E_RNA) where: Base-Base interactions energy: -51.949 where: short stacking energy: -51.949 Base-Backbone interact. energy: -0.190 local terms energy: -70.060309 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -16.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -111.984510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.984510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.984510 (E_RNA) where: Base-Base interactions energy: -47.589 where: short stacking energy: -47.589 Base-Backbone interact. energy: -0.198 local terms energy: -64.197253 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -11.240 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -11.494 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: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -107.311968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.311968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.311968 (E_RNA) where: Base-Base interactions energy: -43.965 where: short stacking energy: -33.742 Base-Backbone interact. energy: -0.009 local terms energy: -63.337852 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -10.468 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: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -106.394608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.394608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.394608 (E_RNA) where: Base-Base interactions energy: -52.456 where: short stacking energy: -42.150 Base-Backbone interact. energy: 0.300 local terms energy: -54.238699 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -13.183 flat angles C4'-P-C4' energy: -8.618 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -10.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -97.839813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.839813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.839813 (E_RNA) where: Base-Base interactions energy: -35.878 where: short stacking energy: -35.878 Base-Backbone interact. energy: -0.084 local terms energy: -61.877662 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -6.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -87.690177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.690177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.690177 (E_RNA) where: Base-Base interactions energy: -32.328 where: short stacking energy: -32.328 Base-Backbone interact. energy: -0.045 local terms energy: -55.317333 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -11.057 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -6.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -75.283390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.283390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.283390 (E_RNA) where: Base-Base interactions energy: -26.617 where: short stacking energy: -22.558 Base-Backbone interact. energy: -0.153 local terms energy: -48.513367 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -5.894 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: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -83.443566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.443566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.443566 (E_RNA) where: Base-Base interactions energy: -29.684 where: short stacking energy: -25.513 Base-Backbone interact. energy: -0.013 local terms energy: -53.746373 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -10.286 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -4.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -72.105457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.105457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.105457 (E_RNA) where: Base-Base interactions energy: -19.120 where: short stacking energy: -19.520 Base-Backbone interact. energy: 0.713 local terms energy: -53.698808 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -11.212 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -7.881 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: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -71.584258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.584258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.584258 (E_RNA) where: Base-Base interactions energy: -24.534 where: short stacking energy: -24.534 Base-Backbone interact. energy: 0.663 local terms energy: -47.712960 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -0.269 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: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -119.272264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.272264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.272264 (E_RNA) where: Base-Base interactions energy: -49.158 where: short stacking energy: -49.158 Base-Backbone interact. energy: -0.996 local terms energy: -69.118235 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -10.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -111.287452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.287452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.287452 (E_RNA) where: Base-Base interactions energy: -52.254 where: short stacking energy: -50.556 Base-Backbone interact. energy: -0.271 local terms energy: -58.763213 where: bonds (distance) C4'-P energy: -11.272 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -11.199 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -14.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -102.705684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.705684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.705684 (E_RNA) where: Base-Base interactions energy: -39.609 where: short stacking energy: -40.109 Base-Backbone interact. energy: 0.563 local terms energy: -63.659763 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -11.182 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -12.142 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: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -102.532870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.532870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.532870 (E_RNA) where: Base-Base interactions energy: -38.775 where: short stacking energy: -38.775 Base-Backbone interact. energy: -0.051 local terms energy: -63.706632 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -12.383 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -9.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -91.436559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.436559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.436559 (E_RNA) where: Base-Base interactions energy: -34.203 where: short stacking energy: -28.136 Base-Backbone interact. energy: -0.299 local terms energy: -56.934242 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -11.387 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -5.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -86.446855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.446855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.446855 (E_RNA) where: Base-Base interactions energy: -32.217 where: short stacking energy: -32.217 Base-Backbone interact. energy: -0.112 local terms energy: -54.118159 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -6.804 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: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -87.922620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.922620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.922620 (E_RNA) where: Base-Base interactions energy: -35.372 where: short stacking energy: -35.372 Base-Backbone interact. energy: 1.473 local terms energy: -54.024284 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -7.280 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: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -79.149975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.149975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.149975 (E_RNA) where: Base-Base interactions energy: -24.945 where: short stacking energy: -24.945 Base-Backbone interact. energy: -0.225 local terms energy: -53.979725 where: bonds (distance) C4'-P energy: -10.967 bonds (distance) P-C4' energy: -13.466 flat angles C4'-P-C4' energy: -12.738 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -8.970 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: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -67.393841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.393841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.393841 (E_RNA) where: Base-Base interactions energy: -15.952 where: short stacking energy: -15.952 Base-Backbone interact. energy: 0.059 local terms energy: -51.500510 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -11.507 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -2.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -79.123433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.123433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.123433 (E_RNA) where: Base-Base interactions energy: -27.084 where: short stacking energy: -27.084 Base-Backbone interact. energy: -0.095 local terms energy: -51.945182 where: bonds (distance) C4'-P energy: -10.871 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -10.594 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -5.919 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: 116 Temperature: 0.900000 Total energy: -135.520889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.520889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.520889 (E_RNA) where: Base-Base interactions energy: -59.102 where: short stacking energy: -59.102 Base-Backbone interact. energy: -0.010 local terms energy: -76.408823 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -131.827963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.827963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.827963 (E_RNA) where: Base-Base interactions energy: -56.780 where: short stacking energy: -56.780 Base-Backbone interact. energy: -0.021 local terms energy: -75.027056 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -18.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -117.583909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.583909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.583909 (E_RNA) where: Base-Base interactions energy: -53.842 where: short stacking energy: -42.332 Base-Backbone interact. energy: -0.015 local terms energy: -63.726499 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -11.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -104.631156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.631156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.631156 (E_RNA) where: Base-Base interactions energy: -40.102 where: short stacking energy: -40.102 Base-Backbone interact. energy: 0.132 local terms energy: -64.661604 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -8.757 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: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -90.969916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.969916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.969916 (E_RNA) where: Base-Base interactions energy: -34.409 where: short stacking energy: -34.011 Base-Backbone interact. energy: 0.213 local terms energy: -56.773513 where: bonds (distance) C4'-P energy: -6.764 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -11.502 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -7.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -81.890313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.890313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.890313 (E_RNA) where: Base-Base interactions energy: -33.991 where: short stacking energy: -18.735 Base-Backbone interact. energy: -0.223 local terms energy: -47.675908 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -3.458 tors. eta vs tors. theta energy: -3.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -74.905420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.905420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.905420 (E_RNA) where: Base-Base interactions energy: -26.796 where: short stacking energy: -26.796 Base-Backbone interact. energy: -0.041 local terms energy: -48.068452 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -8.924 flat angles P-C4'-P energy: -1.562 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: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -75.511215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.511215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.511215 (E_RNA) where: Base-Base interactions energy: -19.893 where: short stacking energy: -19.893 Base-Backbone interact. energy: -0.213 local terms energy: -55.404986 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -5.963 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -8.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -76.249047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.249047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.249047 (E_RNA) where: Base-Base interactions energy: -27.223 where: short stacking energy: -26.547 Base-Backbone interact. energy: -0.199 local terms energy: -48.826847 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -10.732 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -4.029 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: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -68.923791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.923791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.923791 (E_RNA) where: Base-Base interactions energy: -26.268 where: short stacking energy: -26.268 Base-Backbone interact. energy: 0.193 local terms energy: -42.848713 where: bonds (distance) C4'-P energy: -9.342 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -11.264 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: -1.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -135.750104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.750104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.750104 (E_RNA) where: Base-Base interactions energy: -62.847 where: short stacking energy: -62.847 Base-Backbone interact. energy: -0.007 local terms energy: -72.896702 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -11.886 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -10.349 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: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -116.762770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.762770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.762770 (E_RNA) where: Base-Base interactions energy: -46.939 where: short stacking energy: -46.939 Base-Backbone interact. energy: -0.160 local terms energy: -69.663627 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -10.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -98.167575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.167575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.167575 (E_RNA) where: Base-Base interactions energy: -38.600 where: short stacking energy: -38.600 Base-Backbone interact. energy: -0.174 local terms energy: -59.393089 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -7.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -91.228877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.228877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.228877 (E_RNA) where: Base-Base interactions energy: -30.070 where: short stacking energy: -30.061 Base-Backbone interact. energy: -0.233 local terms energy: -60.926446 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -5.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -79.891673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.891673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.891673 (E_RNA) where: Base-Base interactions energy: -28.376 where: short stacking energy: -28.376 Base-Backbone interact. energy: -0.151 local terms energy: -51.365134 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -11.148 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -10.366 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: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -83.890825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.890825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.890825 (E_RNA) where: Base-Base interactions energy: -38.145 where: short stacking energy: -30.148 Base-Backbone interact. energy: 0.389 local terms energy: -46.134897 where: bonds (distance) C4'-P energy: -2.570 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -0.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -98.649628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.649628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.649628 (E_RNA) where: Base-Base interactions energy: -41.349 where: short stacking energy: -41.349 Base-Backbone interact. energy: 1.043 local terms energy: -58.343469 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -5.215 tors. eta vs tors. theta energy: -12.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -77.567627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.567627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.567627 (E_RNA) where: Base-Base interactions energy: -29.440 where: short stacking energy: -29.440 Base-Backbone interact. energy: -0.146 local terms energy: -47.981643 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -4.546 tors. eta vs tors. theta energy: -4.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -74.821958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.821958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.821958 (E_RNA) where: Base-Base interactions energy: -22.658 where: short stacking energy: -22.658 Base-Backbone interact. energy: -0.086 local terms energy: -52.078406 where: bonds (distance) C4'-P energy: -10.932 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -73.453600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.453600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.453600 (E_RNA) where: Base-Base interactions energy: -26.172 where: short stacking energy: -26.172 Base-Backbone interact. energy: -0.069 local terms energy: -47.212855 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -9.844 flat angles C4'-P-C4' energy: -11.000 flat angles P-C4'-P energy: -7.492 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: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -121.012507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.012507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.012507 (E_RNA) where: Base-Base interactions energy: -49.737 where: short stacking energy: -49.737 Base-Backbone interact. energy: -0.037 local terms energy: -71.238239 where: bonds (distance) C4'-P energy: -9.248 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -18.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -99.857269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.857269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.857269 (E_RNA) where: Base-Base interactions energy: -42.847 where: short stacking energy: -33.561 Base-Backbone interact. energy: -0.032 local terms energy: -56.978048 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -12.158 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -5.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -102.195002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.195002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.195002 (E_RNA) where: Base-Base interactions energy: -40.006 where: short stacking energy: -40.006 Base-Backbone interact. energy: 0.201 local terms energy: -62.390172 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -7.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -91.794392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.794392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.794392 (E_RNA) where: Base-Base interactions energy: -35.354 where: short stacking energy: -31.348 Base-Backbone interact. energy: -1.045 local terms energy: -55.396220 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -3.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -88.727840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.727840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.727840 (E_RNA) where: Base-Base interactions energy: -32.646 where: short stacking energy: -31.616 Base-Backbone interact. energy: -0.133 local terms energy: -55.948916 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -11.047 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -7.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -87.046344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.046344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.046344 (E_RNA) where: Base-Base interactions energy: -29.927 where: short stacking energy: -29.927 Base-Backbone interact. energy: -0.017 local terms energy: -57.103044 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -4.850 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -88.870974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.870974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.870974 (E_RNA) where: Base-Base interactions energy: -33.801 where: short stacking energy: -33.801 Base-Backbone interact. energy: -0.118 local terms energy: -54.951477 where: bonds (distance) C4'-P energy: -11.496 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -9.534 flat angles P-C4'-P energy: -6.984 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: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -74.464821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.464821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.464821 (E_RNA) where: Base-Base interactions energy: -21.223 where: short stacking energy: -20.456 Base-Backbone interact. energy: -0.193 local terms energy: -53.048581 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -1.375 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: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -73.759714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.759714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.759714 (E_RNA) where: Base-Base interactions energy: -32.743 where: short stacking energy: -28.649 Base-Backbone interact. energy: -0.196 local terms energy: -40.821433 where: bonds (distance) C4'-P energy: -9.364 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -8.832 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -3.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -70.856220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.856220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.856220 (E_RNA) where: Base-Base interactions energy: -25.666 where: short stacking energy: -25.666 Base-Backbone interact. energy: -0.340 local terms energy: -44.850393 where: bonds (distance) C4'-P energy: -9.236 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -10.700 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -4.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -132.548390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.548390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.548390 (E_RNA) where: Base-Base interactions energy: -62.938 where: short stacking energy: -62.938 Base-Backbone interact. energy: -0.000 local terms energy: -69.610448 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -12.439 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -20.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -109.012002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.012002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.012002 (E_RNA) where: Base-Base interactions energy: -44.088 where: short stacking energy: -44.088 Base-Backbone interact. energy: -0.111 local terms energy: -64.813250 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -12.317 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -14.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -117.579258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.579258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.579258 (E_RNA) where: Base-Base interactions energy: -55.598 where: short stacking energy: -55.120 Base-Backbone interact. energy: 0.012 local terms energy: -61.993925 where: bonds (distance) C4'-P energy: -12.134 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -12.282 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: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -100.756759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.756759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.756759 (E_RNA) where: Base-Base interactions energy: -35.140 where: short stacking energy: -35.140 Base-Backbone interact. energy: 0.508 local terms energy: -66.124142 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -10.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -100.025699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.025699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.025699 (E_RNA) where: Base-Base interactions energy: -41.846 where: short stacking energy: -41.846 Base-Backbone interact. energy: 0.759 local terms energy: -58.938514 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -11.823 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -9.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -92.447592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.447592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.447592 (E_RNA) where: Base-Base interactions energy: -33.214 where: short stacking energy: -33.214 Base-Backbone interact. energy: -0.233 local terms energy: -59.000874 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -5.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -84.319945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.319945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.319945 (E_RNA) where: Base-Base interactions energy: -36.037 where: short stacking energy: -33.480 Base-Backbone interact. energy: -0.104 local terms energy: -48.178564 where: bonds (distance) C4'-P energy: -8.222 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -78.104320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.104320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.104320 (E_RNA) where: Base-Base interactions energy: -24.221 where: short stacking energy: -24.221 Base-Backbone interact. energy: -0.179 local terms energy: -53.704409 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -9.675 flat angles P-C4'-P energy: -10.187 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: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -79.570760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.570760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.570760 (E_RNA) where: Base-Base interactions energy: -32.801 where: short stacking energy: -32.606 Base-Backbone interact. energy: 0.026 local terms energy: -46.795378 where: bonds (distance) C4'-P energy: -8.930 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -3.104 tors. eta vs tors. theta energy: -5.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -65.797972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.797972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.797972 (E_RNA) where: Base-Base interactions energy: -15.167 where: short stacking energy: -11.273 Base-Backbone interact. energy: -0.106 local terms energy: -50.525164 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -1.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -112.544974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.544974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.544974 (E_RNA) where: Base-Base interactions energy: -48.243 where: short stacking energy: -48.243 Base-Backbone interact. energy: -0.004 local terms energy: -64.297484 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -12.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -119.927583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.927583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.927583 (E_RNA) where: Base-Base interactions energy: -49.640 where: short stacking energy: -49.640 Base-Backbone interact. energy: -0.145 local terms energy: -70.142470 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -14.630 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: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -122.036154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.036154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.036154 (E_RNA) where: Base-Base interactions energy: -54.893 where: short stacking energy: -54.893 Base-Backbone interact. energy: -0.022 local terms energy: -67.121898 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -12.365 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -17.221 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: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -100.407025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.407025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.407025 (E_RNA) where: Base-Base interactions energy: -43.032 where: short stacking energy: -34.651 Base-Backbone interact. energy: -0.312 local terms energy: -57.063453 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -11.425 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -9.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -94.585010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.585010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.585010 (E_RNA) where: Base-Base interactions energy: -36.546 where: short stacking energy: -36.546 Base-Backbone interact. energy: -0.109 local terms energy: -57.929806 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -8.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -85.288552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.288552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.288552 (E_RNA) where: Base-Base interactions energy: -41.147 where: short stacking energy: -31.472 Base-Backbone interact. energy: 0.167 local terms energy: -44.308444 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -77.341849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.341849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.341849 (E_RNA) where: Base-Base interactions energy: -25.036 where: short stacking energy: -25.036 Base-Backbone interact. energy: 0.547 local terms energy: -52.853043 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -5.730 tors. eta vs tors. theta energy: -6.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -83.740775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.740775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.740775 (E_RNA) where: Base-Base interactions energy: -34.896 where: short stacking energy: -32.745 Base-Backbone interact. energy: -0.219 local terms energy: -48.625999 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -12.605 flat angles C4'-P-C4' energy: -9.801 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -5.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -83.172652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.172652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.172652 (E_RNA) where: Base-Base interactions energy: -25.914 where: short stacking energy: -25.529 Base-Backbone interact. energy: -0.164 local terms energy: -57.094752 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -13.411 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -9.108 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: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -70.224654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.224654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.224654 (E_RNA) where: Base-Base interactions energy: -23.304 where: short stacking energy: -23.304 Base-Backbone interact. energy: -0.040 local terms energy: -46.881285 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -8.578 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -3.887 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: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -111.658890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.658890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.658890 (E_RNA) where: Base-Base interactions energy: -46.063 where: short stacking energy: -46.063 Base-Backbone interact. energy: 0.185 local terms energy: -65.780864 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -11.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -137.865255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.865255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.865255 (E_RNA) where: Base-Base interactions energy: -64.282 where: short stacking energy: -64.282 Base-Backbone interact. energy: -0.003 local terms energy: -73.580302 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -10.466 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: 121 Temperature: 1.000000 Total energy: -107.891148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.891148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.891148 (E_RNA) where: Base-Base interactions energy: -49.801 where: short stacking energy: -49.801 Base-Backbone interact. energy: -0.007 local terms energy: -58.083549 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -10.271 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -13.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -90.067750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.067750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.067750 (E_RNA) where: Base-Base interactions energy: -29.876 where: short stacking energy: -29.876 Base-Backbone interact. energy: -0.106 local terms energy: -60.085914 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -11.404 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -7.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -90.307696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.307696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.307696 (E_RNA) where: Base-Base interactions energy: -38.882 where: short stacking energy: -37.096 Base-Backbone interact. energy: -0.106 local terms energy: -51.319639 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -8.561 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: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -87.796980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.796980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.796980 (E_RNA) where: Base-Base interactions energy: -34.806 where: short stacking energy: -34.806 Base-Backbone interact. energy: -0.006 local terms energy: -52.984620 where: bonds (distance) C4'-P energy: -9.406 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -7.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -76.643636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.643636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.643636 (E_RNA) where: Base-Base interactions energy: -29.946 where: short stacking energy: -28.518 Base-Backbone interact. energy: 0.495 local terms energy: -47.192277 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -11.574 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -5.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -84.537853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.537853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.537853 (E_RNA) where: Base-Base interactions energy: -28.048 where: short stacking energy: -28.048 Base-Backbone interact. energy: -0.108 local terms energy: -56.382433 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -12.299 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -6.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -77.499876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.499876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.499876 (E_RNA) where: Base-Base interactions energy: -25.306 where: short stacking energy: -25.306 Base-Backbone interact. energy: -0.116 local terms energy: -52.078526 where: bonds (distance) C4'-P energy: -9.786 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -9.814 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -8.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -67.542640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.542640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.542640 (E_RNA) where: Base-Base interactions energy: -17.832 where: short stacking energy: -17.832 Base-Backbone interact. energy: -0.405 local terms energy: -49.305114 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -9.646 flat angles C4'-P-C4' energy: -10.763 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -122.494194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.494194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.494194 (E_RNA) where: Base-Base interactions energy: -52.445 where: short stacking energy: -49.395 Base-Backbone interact. energy: -1.179 local terms energy: -68.870551 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -13.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -119.656147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.656147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.656147 (E_RNA) where: Base-Base interactions energy: -52.596 where: short stacking energy: -52.596 Base-Backbone interact. energy: -0.069 local terms energy: -66.991398 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -15.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -106.535133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.535133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.535133 (E_RNA) where: Base-Base interactions energy: -49.798 where: short stacking energy: -42.565 Base-Backbone interact. energy: -0.265 local terms energy: -56.471978 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -8.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -105.011069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.011069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.011069 (E_RNA) where: Base-Base interactions energy: -48.642 where: short stacking energy: -38.698 Base-Backbone interact. energy: -0.465 local terms energy: -55.903654 where: bonds (distance) C4'-P energy: -9.874 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -99.854282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.854282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.854282 (E_RNA) where: Base-Base interactions energy: -39.567 where: short stacking energy: -39.567 Base-Backbone interact. energy: -0.041 local terms energy: -60.246689 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -12.449 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: -10.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -85.033965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.033965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.033965 (E_RNA) where: Base-Base interactions energy: -24.535 where: short stacking energy: -24.535 Base-Backbone interact. energy: -0.200 local terms energy: -60.298874 where: bonds (distance) C4'-P energy: -12.399 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -5.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -83.334579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.334579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.334579 (E_RNA) where: Base-Base interactions energy: -30.637 where: short stacking energy: -27.225 Base-Backbone interact. energy: -0.111 local terms energy: -52.587166 where: bonds (distance) C4'-P energy: -10.673 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -6.104 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: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -75.977444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.977444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.977444 (E_RNA) where: Base-Base interactions energy: -22.719 where: short stacking energy: -19.601 Base-Backbone interact. energy: -0.129 local terms energy: -53.129185 where: bonds (distance) C4'-P energy: -10.473 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -10.664 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: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -86.587013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.587013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.587013 (E_RNA) where: Base-Base interactions energy: -29.636 where: short stacking energy: -29.636 Base-Backbone interact. energy: -0.047 local terms energy: -56.904135 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -12.607 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -12.238 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: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -76.301200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.301200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.301200 (E_RNA) where: Base-Base interactions energy: -27.284 where: short stacking energy: -27.284 Base-Backbone interact. energy: -0.013 local terms energy: -49.004350 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -0.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -131.945016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.945016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.945016 (E_RNA) where: Base-Base interactions energy: -65.559 where: short stacking energy: -51.509 Base-Backbone interact. energy: -0.049 local terms energy: -66.336948 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -13.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -124.690811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.690811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.690811 (E_RNA) where: Base-Base interactions energy: -56.291 where: short stacking energy: -56.291 Base-Backbone interact. energy: -0.111 local terms energy: -68.289131 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -114.724540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.724540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.724540 (E_RNA) where: Base-Base interactions energy: -52.144 where: short stacking energy: -52.144 Base-Backbone interact. energy: 0.973 local terms energy: -63.552957 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -13.632 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: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -101.686299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.686299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.686299 (E_RNA) where: Base-Base interactions energy: -42.251 where: short stacking energy: -42.251 Base-Backbone interact. energy: -0.089 local terms energy: -59.346182 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -9.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -90.517559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.517559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.517559 (E_RNA) where: Base-Base interactions energy: -36.323 where: short stacking energy: -36.323 Base-Backbone interact. energy: -0.472 local terms energy: -53.722651 where: bonds (distance) C4'-P energy: -9.475 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -10.539 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -8.288 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: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -79.737056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.737056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.737056 (E_RNA) where: Base-Base interactions energy: -28.924 where: short stacking energy: -28.924 Base-Backbone interact. energy: -0.030 local terms energy: -50.783304 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -12.274 flat angles C4'-P-C4' energy: -11.930 flat angles P-C4'-P energy: -8.259 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: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -71.830831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.830831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.830831 (E_RNA) where: Base-Base interactions energy: -21.913 where: short stacking energy: -18.284 Base-Backbone interact. energy: 1.472 local terms energy: -51.390171 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -1.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -71.129770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.129770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.129770 (E_RNA) where: Base-Base interactions energy: -17.370 where: short stacking energy: -16.476 Base-Backbone interact. energy: -0.277 local terms energy: -53.482351 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: 2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -75.053434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.053434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.053434 (E_RNA) where: Base-Base interactions energy: -19.910 where: short stacking energy: -19.910 Base-Backbone interact. energy: -0.032 local terms energy: -55.111315 where: bonds (distance) C4'-P energy: -11.111 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -4.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -72.718535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.718535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.718535 (E_RNA) where: Base-Base interactions energy: -18.524 where: short stacking energy: -19.324 Base-Backbone interact. energy: -0.794 local terms energy: -53.399781 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -10.767 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: 0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -133.604408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.604408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.604408 (E_RNA) where: Base-Base interactions energy: -64.186 where: short stacking energy: -49.251 Base-Backbone interact. energy: -0.009 local terms energy: -69.409509 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -10.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -127.207914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.207914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.207914 (E_RNA) where: Base-Base interactions energy: -55.477 where: short stacking energy: -55.477 Base-Backbone interact. energy: -0.043 local terms energy: -71.688033 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -7.209 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -108.267875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.267875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.267875 (E_RNA) where: Base-Base interactions energy: -52.856 where: short stacking energy: -52.856 Base-Backbone interact. energy: -0.008 local terms energy: -55.403075 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -9.118 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -8.827 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: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -95.066157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.066157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.066157 (E_RNA) where: Base-Base interactions energy: -37.976 where: short stacking energy: -37.733 Base-Backbone interact. energy: 0.663 local terms energy: -57.753724 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -5.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -85.307889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.307889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.307889 (E_RNA) where: Base-Base interactions energy: -26.639 where: short stacking energy: -18.041 Base-Backbone interact. energy: -1.434 local terms energy: -57.234424 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -6.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -85.558477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.558477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.558477 (E_RNA) where: Base-Base interactions energy: -35.674 where: short stacking energy: -35.674 Base-Backbone interact. energy: -0.139 local terms energy: -49.744935 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -13.442 flat angles C4'-P-C4' energy: -4.609 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: -8.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -86.102950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.102950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.102950 (E_RNA) where: Base-Base interactions energy: -35.810 where: short stacking energy: -36.610 Base-Backbone interact. energy: -0.518 local terms energy: -49.775170 where: bonds (distance) C4'-P energy: -11.476 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -9.832 flat angles P-C4'-P energy: -2.942 tors. eta vs tors. theta energy: -10.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -84.149250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.149250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.149250 (E_RNA) where: Base-Base interactions energy: -33.469 where: short stacking energy: -23.782 Base-Backbone interact. energy: -0.008 local terms energy: -50.672659 where: bonds (distance) C4'-P energy: -11.628 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -10.096 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -8.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -68.905977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.905977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.905977 (E_RNA) where: Base-Base interactions energy: -17.056 where: short stacking energy: -17.056 Base-Backbone interact. energy: -0.064 local terms energy: -51.786454 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -4.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -67.079111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.079111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.079111 (E_RNA) where: Base-Base interactions energy: -21.577 where: short stacking energy: -21.577 Base-Backbone interact. energy: -0.202 local terms energy: -45.300411 where: bonds (distance) C4'-P energy: -11.963 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -11.621 flat angles P-C4'-P energy: -1.935 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: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -130.519396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.519396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.519396 (E_RNA) where: Base-Base interactions energy: -63.361 where: short stacking energy: -55.161 Base-Backbone interact. energy: -0.014 local terms energy: -67.144716 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -14.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -120.176945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.176945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.176945 (E_RNA) where: Base-Base interactions energy: -49.237 where: short stacking energy: -49.237 Base-Backbone interact. energy: -0.041 local terms energy: -70.899183 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -8.728 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: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -96.307579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.307579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.307579 (E_RNA) where: Base-Base interactions energy: -37.620 where: short stacking energy: -36.541 Base-Backbone interact. energy: -0.292 local terms energy: -58.395693 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -7.745 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: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -92.965674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.965674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.965674 (E_RNA) where: Base-Base interactions energy: -36.196 where: short stacking energy: -36.196 Base-Backbone interact. energy: -0.001 local terms energy: -56.769031 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -11.446 flat angles P-C4'-P energy: -5.797 tors. eta vs tors. theta energy: -7.007 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: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -99.122537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.122537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.122537 (E_RNA) where: Base-Base interactions energy: -44.791 where: short stacking energy: -44.791 Base-Backbone interact. energy: -0.193 local terms energy: -54.139015 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -11.774 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -6.541 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: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -93.593959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.593959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.593959 (E_RNA) where: Base-Base interactions energy: -34.280 where: short stacking energy: -33.455 Base-Backbone interact. energy: -0.077 local terms energy: -59.236443 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -10.727 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -7.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -85.927237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.927237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.927237 (E_RNA) where: Base-Base interactions energy: -36.955 where: short stacking energy: -36.955 Base-Backbone interact. energy: -0.427 local terms energy: -48.545207 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -8.736 flat angles P-C4'-P energy: -6.013 tors. eta vs tors. theta energy: -6.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -80.714264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.714264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.714264 (E_RNA) where: Base-Base interactions energy: -30.550 where: short stacking energy: -30.550 Base-Backbone interact. energy: -0.068 local terms energy: -50.096712 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -3.748 tors. eta vs tors. theta energy: -5.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -71.334202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.334202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.334202 (E_RNA) where: Base-Base interactions energy: -24.240 where: short stacking energy: -25.061 Base-Backbone interact. energy: -0.764 local terms energy: -46.330895 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -5.271 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -6.524 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: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -64.504439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.504439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.504439 (E_RNA) where: Base-Base interactions energy: -17.354 where: short stacking energy: -14.362 Base-Backbone interact. energy: -0.200 local terms energy: -46.950173 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -10.111 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: 0.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -125.596847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.596847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.596847 (E_RNA) where: Base-Base interactions energy: -64.988 where: short stacking energy: -52.973 Base-Backbone interact. energy: -0.050 local terms energy: -60.558761 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -10.871 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -11.468 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: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -132.846418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.846418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.846418 (E_RNA) where: Base-Base interactions energy: -56.165 where: short stacking energy: -56.165 Base-Backbone interact. energy: -0.001 local terms energy: -76.680266 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -18.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -103.712901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.712901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.712901 (E_RNA) where: Base-Base interactions energy: -43.385 where: short stacking energy: -43.385 Base-Backbone interact. energy: -0.037 local terms energy: -60.291707 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -3.449 tors. eta vs tors. theta energy: -12.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -91.142320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.142320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.142320 (E_RNA) where: Base-Base interactions energy: -38.792 where: short stacking energy: -38.792 Base-Backbone interact. energy: -0.002 local terms energy: -52.347820 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -3.957 tors. eta vs tors. theta energy: -8.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -105.126711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.126711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.126711 (E_RNA) where: Base-Base interactions energy: -45.999 where: short stacking energy: -42.835 Base-Backbone interact. energy: 0.252 local terms energy: -59.379610 where: bonds (distance) C4'-P energy: -8.962 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -11.377 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -92.314871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.314871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.314871 (E_RNA) where: Base-Base interactions energy: -34.036 where: short stacking energy: -32.796 Base-Backbone interact. energy: -0.090 local terms energy: -58.189107 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -4.521 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: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -96.597444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.597444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.597444 (E_RNA) where: Base-Base interactions energy: -30.740 where: short stacking energy: -30.740 Base-Backbone interact. energy: -0.021 local terms energy: -65.836456 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -13.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -73.908845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.908845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.908845 (E_RNA) where: Base-Base interactions energy: -22.850 where: short stacking energy: -22.850 Base-Backbone interact. energy: -0.426 local terms energy: -50.633174 where: bonds (distance) C4'-P energy: -9.965 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: 0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -67.195157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.195157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.195157 (E_RNA) where: Base-Base interactions energy: -18.184 where: short stacking energy: -18.184 Base-Backbone interact. energy: -0.185 local terms energy: -48.826692 where: bonds (distance) C4'-P energy: -9.885 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -10.864 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -1.654 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: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -75.097874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.097874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.097874 (E_RNA) where: Base-Base interactions energy: -25.873 where: short stacking energy: -16.076 Base-Backbone interact. energy: -0.120 local terms energy: -49.105011 where: bonds (distance) C4'-P energy: -10.452 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -9.742 flat angles P-C4'-P energy: -9.807 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: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -123.451797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.451797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.451797 (E_RNA) where: Base-Base interactions energy: -56.012 where: short stacking energy: -53.375 Base-Backbone interact. energy: -0.024 local terms energy: -67.415538 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -11.589 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -13.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -127.369264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.369264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.369264 (E_RNA) where: Base-Base interactions energy: -61.313 where: short stacking energy: -46.721 Base-Backbone interact. energy: -0.113 local terms energy: -65.943624 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -12.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -109.649951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.649951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.649951 (E_RNA) where: Base-Base interactions energy: -50.907 where: short stacking energy: -50.907 Base-Backbone interact. energy: -0.002 local terms energy: -58.740835 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -11.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -100.431803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.431803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.431803 (E_RNA) where: Base-Base interactions energy: -34.796 where: short stacking energy: -34.437 Base-Backbone interact. energy: -0.167 local terms energy: -65.469057 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -9.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -86.426743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.426743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.426743 (E_RNA) where: Base-Base interactions energy: -35.567 where: short stacking energy: -35.567 Base-Backbone interact. energy: -0.022 local terms energy: -50.837130 where: bonds (distance) C4'-P energy: -6.818 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -12.008 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -5.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -83.236588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.236588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.236588 (E_RNA) where: Base-Base interactions energy: -29.794 where: short stacking energy: -29.794 Base-Backbone interact. energy: -0.030 local terms energy: -53.412011 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -4.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -80.306971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.306971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.306971 (E_RNA) where: Base-Base interactions energy: -25.359 where: short stacking energy: -25.359 Base-Backbone interact. energy: -0.919 local terms energy: -54.029522 where: bonds (distance) C4'-P energy: -10.397 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -11.491 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -5.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -83.354993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.354993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.354993 (E_RNA) where: Base-Base interactions energy: -33.610 where: short stacking energy: -27.876 Base-Backbone interact. energy: -0.102 local terms energy: -49.643356 where: bonds (distance) C4'-P energy: -7.180 bonds (distance) P-C4' energy: -11.889 flat angles C4'-P-C4' energy: -10.905 flat angles P-C4'-P energy: -11.478 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: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -90.807346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.807346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.807346 (E_RNA) where: Base-Base interactions energy: -30.425 where: short stacking energy: -29.710 Base-Backbone interact. energy: -0.477 local terms energy: -59.905165 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -9.267 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -9.175 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: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -77.897702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.897702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.897702 (E_RNA) where: Base-Base interactions energy: -23.715 where: short stacking energy: -23.078 Base-Backbone interact. energy: -0.105 local terms energy: -54.077299 where: bonds (distance) C4'-P energy: -11.144 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -7.335 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: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -108.273406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.273406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.273406 (E_RNA) where: Base-Base interactions energy: -49.359 where: short stacking energy: -49.359 Base-Backbone interact. energy: -0.096 local terms energy: -58.818317 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -12.338 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -6.713 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: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -123.852928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.852928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.852928 (E_RNA) where: Base-Base interactions energy: -51.120 where: short stacking energy: -44.930 Base-Backbone interact. energy: -0.002 local terms energy: -72.730553 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -14.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -101.509104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.509104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.509104 (E_RNA) where: Base-Base interactions energy: -39.114 where: short stacking energy: -39.114 Base-Backbone interact. energy: -0.199 local terms energy: -62.195952 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -7.409 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: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -103.372342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.372342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.372342 (E_RNA) where: Base-Base interactions energy: -47.536 where: short stacking energy: -47.536 Base-Backbone interact. energy: 1.756 local terms energy: -57.592954 where: bonds (distance) C4'-P energy: -11.264 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -11.483 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -11.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -83.181800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.181800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.181800 (E_RNA) where: Base-Base interactions energy: -26.159 where: short stacking energy: -26.159 Base-Backbone interact. energy: -0.114 local terms energy: -56.908431 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -12.498 flat angles P-C4'-P energy: -6.824 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: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -85.585055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.585055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.585055 (E_RNA) where: Base-Base interactions energy: -33.211 where: short stacking energy: -33.211 Base-Backbone interact. energy: -0.058 local terms energy: -52.315404 where: bonds (distance) C4'-P energy: -11.004 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -7.439 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -14.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -84.647127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.647127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.647127 (E_RNA) where: Base-Base interactions energy: -32.787 where: short stacking energy: -27.888 Base-Backbone interact. energy: -0.103 local terms energy: -51.757718 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -6.664 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: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -86.267486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.267486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.267486 (E_RNA) where: Base-Base interactions energy: -30.483 where: short stacking energy: -29.649 Base-Backbone interact. energy: -0.934 local terms energy: -54.849620 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: -5.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -73.313998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.313998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.313998 (E_RNA) where: Base-Base interactions energy: -22.692 where: short stacking energy: -22.692 Base-Backbone interact. energy: 0.388 local terms energy: -51.010025 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -11.477 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -4.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -65.372681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.372681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.372681 (E_RNA) where: Base-Base interactions energy: -22.057 where: short stacking energy: -22.057 Base-Backbone interact. energy: -0.168 local terms energy: -43.147037 where: bonds (distance) C4'-P energy: -11.570 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -9.209 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -0.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -121.173045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.173045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.173045 (E_RNA) where: Base-Base interactions energy: -54.404 where: short stacking energy: -54.404 Base-Backbone interact. energy: -0.003 local terms energy: -66.766367 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -15.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -103.803510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.803510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.803510 (E_RNA) where: Base-Base interactions energy: -45.978 where: short stacking energy: -45.978 Base-Backbone interact. energy: -0.121 local terms energy: -57.704715 where: bonds (distance) C4'-P energy: -8.861 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -9.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -118.032472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.032472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.032472 (E_RNA) where: Base-Base interactions energy: -48.096 where: short stacking energy: -48.096 Base-Backbone interact. energy: -0.008 local terms energy: -69.928906 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -14.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -96.613085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.613085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.613085 (E_RNA) where: Base-Base interactions energy: -39.774 where: short stacking energy: -39.774 Base-Backbone interact. energy: -0.079 local terms energy: -56.760332 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -8.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -86.503480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.503480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.503480 (E_RNA) where: Base-Base interactions energy: -32.589 where: short stacking energy: -32.589 Base-Backbone interact. energy: -0.042 local terms energy: -53.872944 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -12.655 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -7.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -88.345294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.345294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.345294 (E_RNA) where: Base-Base interactions energy: -26.889 where: short stacking energy: -26.889 Base-Backbone interact. energy: -0.087 local terms energy: -61.369685 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -2.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -76.639108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.639108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.639108 (E_RNA) where: Base-Base interactions energy: -26.789 where: short stacking energy: -26.789 Base-Backbone interact. energy: -0.027 local terms energy: -49.822939 where: bonds (distance) C4'-P energy: -10.361 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -10.735 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -73.567205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.567205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.567205 (E_RNA) where: Base-Base interactions energy: -26.204 where: short stacking energy: -26.679 Base-Backbone interact. energy: -0.010 local terms energy: -47.354074 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -1.736 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: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -83.649383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.649383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.649383 (E_RNA) where: Base-Base interactions energy: -29.211 where: short stacking energy: -27.790 Base-Backbone interact. energy: -0.111 local terms energy: -54.327785 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -9.518 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: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -66.637779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.637779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.637779 (E_RNA) where: Base-Base interactions energy: -20.522 where: short stacking energy: -20.922 Base-Backbone interact. energy: 0.233 local terms energy: -46.348567 where: bonds (distance) C4'-P energy: -10.160 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -10.702 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -118.039934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.039934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.039934 (E_RNA) where: Base-Base interactions energy: -50.259 where: short stacking energy: -50.259 Base-Backbone interact. energy: -0.000 local terms energy: -67.780361 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -14.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -127.661585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.661585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.661585 (E_RNA) where: Base-Base interactions energy: -57.586 where: short stacking energy: -57.581 Base-Backbone interact. energy: -0.000 local terms energy: -70.074661 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -17.117 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: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -98.500842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.500842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.500842 (E_RNA) where: Base-Base interactions energy: -39.383 where: short stacking energy: -39.383 Base-Backbone interact. energy: -0.031 local terms energy: -59.086553 where: bonds (distance) C4'-P energy: -12.121 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: -10.815 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: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -91.667451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.667451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.667451 (E_RNA) where: Base-Base interactions energy: -37.246 where: short stacking energy: -37.246 Base-Backbone interact. energy: -0.118 local terms energy: -54.303621 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -11.210 flat angles C4'-P-C4' energy: -11.769 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -10.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -106.405989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.405989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.405989 (E_RNA) where: Base-Base interactions energy: -45.523 where: short stacking energy: -45.523 Base-Backbone interact. energy: -0.115 local terms energy: -60.767828 where: bonds (distance) C4'-P energy: -11.169 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -14.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -101.796182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.796182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.796182 (E_RNA) where: Base-Base interactions energy: -38.052 where: short stacking energy: -38.052 Base-Backbone interact. energy: -0.347 local terms energy: -63.396928 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -82.288883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.288883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.288883 (E_RNA) where: Base-Base interactions energy: -26.857 where: short stacking energy: -26.442 Base-Backbone interact. energy: -0.242 local terms energy: -55.189620 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -11.736 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -78.290070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.290070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.290070 (E_RNA) where: Base-Base interactions energy: -27.705 where: short stacking energy: -27.705 Base-Backbone interact. energy: -0.349 local terms energy: -50.235503 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -70.274719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.274719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.274719 (E_RNA) where: Base-Base interactions energy: -30.334 where: short stacking energy: -23.362 Base-Backbone interact. energy: 2.964 local terms energy: -42.904350 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -10.377 flat angles C4'-P-C4' energy: -6.377 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -5.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -62.463385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.463385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.463385 (E_RNA) where: Base-Base interactions energy: -18.043 where: short stacking energy: -18.043 Base-Backbone interact. energy: -0.108 local terms energy: -44.312453 where: bonds (distance) C4'-P energy: -11.110 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -11.931 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: 1.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -125.109533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.109533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.109533 (E_RNA) where: Base-Base interactions energy: -58.141 where: short stacking energy: -58.141 Base-Backbone interact. energy: 0.404 local terms energy: -67.372633 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -14.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -113.187925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.187925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.187925 (E_RNA) where: Base-Base interactions energy: -43.496 where: short stacking energy: -43.496 Base-Backbone interact. energy: -0.004 local terms energy: -69.687892 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -13.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -116.779263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.779263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.779263 (E_RNA) where: Base-Base interactions energy: -53.895 where: short stacking energy: -43.845 Base-Backbone interact. energy: -0.059 local terms energy: -62.824760 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -12.081 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: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -96.513524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.513524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.513524 (E_RNA) where: Base-Base interactions energy: -37.757 where: short stacking energy: -37.314 Base-Backbone interact. energy: -0.237 local terms energy: -58.519542 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -11.661 flat angles P-C4'-P energy: -8.840 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: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -85.503790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.503790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.503790 (E_RNA) where: Base-Base interactions energy: -29.427 where: short stacking energy: -29.827 Base-Backbone interact. energy: -0.916 local terms energy: -55.160928 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -11.932 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -9.402 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: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -84.717150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.717150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.717150 (E_RNA) where: Base-Base interactions energy: -31.614 where: short stacking energy: -31.614 Base-Backbone interact. energy: -0.174 local terms energy: -52.929540 where: bonds (distance) C4'-P energy: -11.140 bonds (distance) P-C4' energy: -11.192 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -7.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -83.672647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.672647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.672647 (E_RNA) where: Base-Base interactions energy: -26.911 where: short stacking energy: -23.606 Base-Backbone interact. energy: -0.875 local terms energy: -55.886118 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -11.132 flat angles P-C4'-P energy: -5.088 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: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -80.810929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.810929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.810929 (E_RNA) where: Base-Base interactions energy: -27.371 where: short stacking energy: -27.371 Base-Backbone interact. energy: -0.039 local terms energy: -53.400710 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -12.412 flat angles C4'-P-C4' energy: -7.804 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -6.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -75.881611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.881611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.881611 (E_RNA) where: Base-Base interactions energy: -34.454 where: short stacking energy: -34.454 Base-Backbone interact. energy: -0.108 local terms energy: -41.318995 where: bonds (distance) C4'-P energy: -9.687 bonds (distance) P-C4' energy: -9.218 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -5.062 tors. eta vs tors. theta energy: -3.917 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: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -67.260187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.260187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.260187 (E_RNA) where: Base-Base interactions energy: -17.952 where: short stacking energy: -17.952 Base-Backbone interact. energy: -0.073 local terms energy: -49.235245 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -12.077 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: 1.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -120.586907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.586907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.586907 (E_RNA) where: Base-Base interactions energy: -54.465 where: short stacking energy: -54.465 Base-Backbone interact. energy: -0.100 local terms energy: -66.021960 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -12.938 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -15.156 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: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -126.459775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.459775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.459775 (E_RNA) where: Base-Base interactions energy: -54.704 where: short stacking energy: -54.704 Base-Backbone interact. energy: -0.200 local terms energy: -71.554983 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -16.937 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: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -108.678832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.678832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.678832 (E_RNA) where: Base-Base interactions energy: -48.318 where: short stacking energy: -44.759 Base-Backbone interact. energy: -0.103 local terms energy: -60.258295 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -10.617 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -10.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -104.055549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.055549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.055549 (E_RNA) where: Base-Base interactions energy: -41.386 where: short stacking energy: -40.033 Base-Backbone interact. energy: -0.101 local terms energy: -62.568199 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -10.518 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -10.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -82.620780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.620780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.620780 (E_RNA) where: Base-Base interactions energy: -23.096 where: short stacking energy: -23.096 Base-Backbone interact. energy: -0.063 local terms energy: -59.461555 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -7.861 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: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -92.964840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.964840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.964840 (E_RNA) where: Base-Base interactions energy: -34.808 where: short stacking energy: -34.443 Base-Backbone interact. energy: -0.106 local terms energy: -58.050977 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -7.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -95.034737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.034737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.034737 (E_RNA) where: Base-Base interactions energy: -36.251 where: short stacking energy: -36.251 Base-Backbone interact. energy: -0.130 local terms energy: -58.654381 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -4.509 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: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -76.855607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.855607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.855607 (E_RNA) where: Base-Base interactions energy: -27.206 where: short stacking energy: -27.206 Base-Backbone interact. energy: -0.233 local terms energy: -49.416916 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -11.347 flat angles P-C4'-P energy: -11.099 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: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -69.483229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.483229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.483229 (E_RNA) where: Base-Base interactions energy: -32.317 where: short stacking energy: -27.398 Base-Backbone interact. energy: -0.154 local terms energy: -37.012224 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -12.068 flat angles C4'-P-C4' energy: -9.589 flat angles P-C4'-P energy: -1.022 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: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -73.218726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.218726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.218726 (E_RNA) where: Base-Base interactions energy: -24.277 where: short stacking energy: -13.642 Base-Backbone interact. energy: -0.128 local terms energy: -48.813729 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -1.852 tors. eta vs tors. theta energy: -0.008 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: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -126.613941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.613941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.613941 (E_RNA) where: Base-Base interactions energy: -57.595 where: short stacking energy: -52.519 Base-Backbone interact. energy: -0.040 local terms energy: -68.978840 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -8.827 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: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -120.464313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.464313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.464313 (E_RNA) where: Base-Base interactions energy: -56.704 where: short stacking energy: -56.704 Base-Backbone interact. energy: -0.062 local terms energy: -63.697976 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -12.699 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -5.485 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: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -104.428255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.428255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.428255 (E_RNA) where: Base-Base interactions energy: -50.559 where: short stacking energy: -50.559 Base-Backbone interact. energy: -0.165 local terms energy: -53.704679 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -10.736 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -8.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -99.203668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.203668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.203668 (E_RNA) where: Base-Base interactions energy: -38.112 where: short stacking energy: -38.112 Base-Backbone interact. energy: 0.879 local terms energy: -61.970404 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -10.638 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -11.395 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: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -93.137541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.137541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.137541 (E_RNA) where: Base-Base interactions energy: -39.791 where: short stacking energy: -39.791 Base-Backbone interact. energy: -0.113 local terms energy: -53.232958 where: bonds (distance) C4'-P energy: -9.208 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -95.047462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.047462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.047462 (E_RNA) where: Base-Base interactions energy: -39.369 where: short stacking energy: -29.776 Base-Backbone interact. energy: -0.053 local terms energy: -55.625560 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -12.422 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -8.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -78.857471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.857471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.857471 (E_RNA) where: Base-Base interactions energy: -27.191 where: short stacking energy: -24.138 Base-Backbone interact. energy: -0.254 local terms energy: -51.413195 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -4.585 tors. eta vs tors. theta energy: -5.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -89.402961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.402961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.402961 (E_RNA) where: Base-Base interactions energy: -31.278 where: short stacking energy: -31.278 Base-Backbone interact. energy: -0.007 local terms energy: -58.118606 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -9.269 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -7.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -68.703914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.703914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.703914 (E_RNA) where: Base-Base interactions energy: -18.125 where: short stacking energy: -18.225 Base-Backbone interact. energy: 0.695 local terms energy: -51.273980 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -10.304 flat angles P-C4'-P energy: -6.412 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: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -66.240389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.240389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.240389 (E_RNA) where: Base-Base interactions energy: -28.588 where: short stacking energy: -28.588 Base-Backbone interact. energy: -0.033 local terms energy: -37.619385 where: bonds (distance) C4'-P energy: -9.893 bonds (distance) P-C4' energy: -10.761 flat angles C4'-P-C4' energy: -3.417 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -122.989160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.989160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.989160 (E_RNA) where: Base-Base interactions energy: -46.803 where: short stacking energy: -46.803 Base-Backbone interact. energy: -0.001 local terms energy: -76.185216 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -16.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -115.631810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.631810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.631810 (E_RNA) where: Base-Base interactions energy: -51.290 where: short stacking energy: -51.290 Base-Backbone interact. energy: -0.005 local terms energy: -64.337039 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -14.671 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: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -103.466257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.466257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.466257 (E_RNA) where: Base-Base interactions energy: -44.440 where: short stacking energy: -42.455 Base-Backbone interact. energy: -1.217 local terms energy: -57.809396 where: bonds (distance) C4'-P energy: -7.522 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -10.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -106.204675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.204675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.204675 (E_RNA) where: Base-Base interactions energy: -51.415 where: short stacking energy: -51.415 Base-Backbone interact. energy: 0.844 local terms energy: -55.634186 where: bonds (distance) C4'-P energy: -7.981 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -11.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -87.411294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.411294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.411294 (E_RNA) where: Base-Base interactions energy: -31.445 where: short stacking energy: -30.746 Base-Backbone interact. energy: -0.413 local terms energy: -55.553152 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -11.382 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -4.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -87.487727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.487727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.487727 (E_RNA) where: Base-Base interactions energy: -34.302 where: short stacking energy: -29.450 Base-Backbone interact. energy: -0.046 local terms energy: -53.139606 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -9.038 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -5.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -93.225172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.225172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.225172 (E_RNA) where: Base-Base interactions energy: -43.503 where: short stacking energy: -34.051 Base-Backbone interact. energy: -0.040 local terms energy: -49.682912 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -9.726 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -5.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -71.099380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.099380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.099380 (E_RNA) where: Base-Base interactions energy: -22.592 where: short stacking energy: -22.592 Base-Backbone interact. energy: -0.095 local terms energy: -48.412587 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -4.659 tors. eta vs tors. theta energy: -1.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -67.521813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.521813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.521813 (E_RNA) where: Base-Base interactions energy: -15.835 where: short stacking energy: -15.835 Base-Backbone interact. energy: -0.021 local terms energy: -51.666008 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -4.062 tors. eta vs tors. theta energy: -2.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -71.710734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.710734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.710734 (E_RNA) where: Base-Base interactions energy: -21.504 where: short stacking energy: -18.910 Base-Backbone interact. energy: -0.186 local terms energy: -50.021179 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -10.798 flat angles P-C4'-P energy: -5.138 tors. eta vs tors. theta energy: -1.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -137.213450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.213450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.213450 (E_RNA) where: Base-Base interactions energy: -63.114 where: short stacking energy: -63.114 Base-Backbone interact. energy: -0.002 local terms energy: -74.097691 where: bonds (distance) C4'-P energy: -11.463 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -21.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -120.128260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.128260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.128260 (E_RNA) where: Base-Base interactions energy: -51.985 where: short stacking energy: -47.977 Base-Backbone interact. energy: -0.066 local terms energy: -68.077290 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -11.405 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: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -113.768528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.768528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.768528 (E_RNA) where: Base-Base interactions energy: -43.940 where: short stacking energy: -43.940 Base-Backbone interact. energy: -0.024 local terms energy: -69.804379 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -11.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -96.675745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.675745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.675745 (E_RNA) where: Base-Base interactions energy: -31.414 where: short stacking energy: -31.414 Base-Backbone interact. energy: -0.403 local terms energy: -64.858072 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -9.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -97.157768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.157768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.157768 (E_RNA) where: Base-Base interactions energy: -46.244 where: short stacking energy: -42.704 Base-Backbone interact. energy: -0.126 local terms energy: -50.787183 where: bonds (distance) C4'-P energy: -6.439 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -8.583 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: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -90.653703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.653703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.653703 (E_RNA) where: Base-Base interactions energy: -28.295 where: short stacking energy: -28.295 Base-Backbone interact. energy: -0.022 local terms energy: -62.336435 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -8.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -86.750924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.750924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.750924 (E_RNA) where: Base-Base interactions energy: -36.047 where: short stacking energy: -36.047 Base-Backbone interact. energy: -0.000 local terms energy: -50.703214 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -9.691 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -9.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -77.548757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.548757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.548757 (E_RNA) where: Base-Base interactions energy: -26.431 where: short stacking energy: -26.431 Base-Backbone interact. energy: -0.169 local terms energy: -50.949480 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -11.337 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -3.305 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: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -69.876926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.876926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.876926 (E_RNA) where: Base-Base interactions energy: -19.251 where: short stacking energy: -20.151 Base-Backbone interact. energy: -0.266 local terms energy: -50.359506 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -5.210 tors. eta vs tors. theta energy: -7.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -81.167343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.167343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.167343 (E_RNA) where: Base-Base interactions energy: -25.073 where: short stacking energy: -25.073 Base-Backbone interact. energy: -0.082 local terms energy: -56.012120 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -8.244 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: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -117.463504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.463504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.463504 (E_RNA) where: Base-Base interactions energy: -52.954 where: short stacking energy: -52.691 Base-Backbone interact. energy: -0.055 local terms energy: -64.454541 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -14.140 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: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -137.273354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.273354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.273354 (E_RNA) where: Base-Base interactions energy: -68.506 where: short stacking energy: -52.751 Base-Backbone interact. energy: -0.045 local terms energy: -68.722382 where: bonds (distance) C4'-P energy: -10.249 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -17.892 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: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -111.010778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.010778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.010778 (E_RNA) where: Base-Base interactions energy: -49.404 where: short stacking energy: -46.921 Base-Backbone interact. energy: -0.148 local terms energy: -61.458808 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -9.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -106.099963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.099963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.099963 (E_RNA) where: Base-Base interactions energy: -43.817 where: short stacking energy: -43.817 Base-Backbone interact. energy: -0.173 local terms energy: -62.110081 where: bonds (distance) C4'-P energy: -8.752 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -9.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -92.770887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.770887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.770887 (E_RNA) where: Base-Base interactions energy: -42.261 where: short stacking energy: -42.261 Base-Backbone interact. energy: -0.141 local terms energy: -50.369149 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -10.307 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: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -96.671678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.671678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.671678 (E_RNA) where: Base-Base interactions energy: -36.680 where: short stacking energy: -36.680 Base-Backbone interact. energy: -0.152 local terms energy: -59.840186 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -8.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -85.830842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.830842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.830842 (E_RNA) where: Base-Base interactions energy: -32.822 where: short stacking energy: -32.822 Base-Backbone interact. energy: -0.212 local terms energy: -52.796420 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -11.402 flat angles C4'-P-C4' energy: -8.869 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -6.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -84.854917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.854917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.854917 (E_RNA) where: Base-Base interactions energy: -31.670 where: short stacking energy: -31.670 Base-Backbone interact. energy: -0.083 local terms energy: -53.102416 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -10.387 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -6.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -75.579150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.579150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.579150 (E_RNA) where: Base-Base interactions energy: -24.302 where: short stacking energy: -24.302 Base-Backbone interact. energy: -0.216 local terms energy: -51.061832 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -11.239 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -2.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -73.644736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.644736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.644736 (E_RNA) where: Base-Base interactions energy: -23.785 where: short stacking energy: -23.785 Base-Backbone interact. energy: -0.226 local terms energy: -49.633139 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -5.424 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: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -120.225749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.225749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.225749 (E_RNA) where: Base-Base interactions energy: -52.524 where: short stacking energy: -52.524 Base-Backbone interact. energy: -0.015 local terms energy: -67.686985 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -12.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -122.160843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.160843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.160843 (E_RNA) where: Base-Base interactions energy: -57.963 where: short stacking energy: -43.969 Base-Backbone interact. energy: -0.077 local terms energy: -64.120488 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -12.483 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: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -122.548332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.548332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.548332 (E_RNA) where: Base-Base interactions energy: -52.174 where: short stacking energy: -52.174 Base-Backbone interact. energy: -0.023 local terms energy: -70.351606 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -99.698492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.698492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.698492 (E_RNA) where: Base-Base interactions energy: -42.814 where: short stacking energy: -42.814 Base-Backbone interact. energy: -0.063 local terms energy: -56.821903 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -7.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -97.142362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.142362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.142362 (E_RNA) where: Base-Base interactions energy: -40.081 where: short stacking energy: -40.081 Base-Backbone interact. energy: 1.359 local terms energy: -58.419669 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -4.036 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: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -89.422601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.422601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.422601 (E_RNA) where: Base-Base interactions energy: -42.892 where: short stacking energy: -37.595 Base-Backbone interact. energy: -0.455 local terms energy: -46.075751 where: bonds (distance) C4'-P energy: -2.053 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -11.019 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -8.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -83.911489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.911489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.911489 (E_RNA) where: Base-Base interactions energy: -41.111 where: short stacking energy: -38.414 Base-Backbone interact. energy: -0.102 local terms energy: -42.697740 where: bonds (distance) C4'-P energy: -7.438 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -8.829 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -5.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -72.598587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.598587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.598587 (E_RNA) where: Base-Base interactions energy: -27.486 where: short stacking energy: -21.469 Base-Backbone interact. energy: -0.178 local terms energy: -44.934845 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -11.980 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: -5.142 tors. eta vs tors. theta energy: -3.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -77.734175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.734175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.734175 (E_RNA) where: Base-Base interactions energy: -32.717 where: short stacking energy: -32.717 Base-Backbone interact. energy: -0.109 local terms energy: -44.908348 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -11.254 flat angles C4'-P-C4' energy: -10.697 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -68.828595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.828595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.828595 (E_RNA) where: Base-Base interactions energy: -24.937 where: short stacking energy: -24.579 Base-Backbone interact. energy: -0.149 local terms energy: -43.743185 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -13.354 flat angles C4'-P-C4' energy: -12.581 flat angles P-C4'-P energy: -1.796 tors. eta vs tors. theta energy: -0.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -120.529324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.529324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.529324 (E_RNA) where: Base-Base interactions energy: -54.421 where: short stacking energy: -40.087 Base-Backbone interact. energy: -0.188 local terms energy: -65.920603 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -11.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -115.930430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.930430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.930430 (E_RNA) where: Base-Base interactions energy: -49.414 where: short stacking energy: -49.414 Base-Backbone interact. energy: 0.579 local terms energy: -67.095488 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -11.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -102.297189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.297189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.297189 (E_RNA) where: Base-Base interactions energy: -44.008 where: short stacking energy: -44.008 Base-Backbone interact. energy: -0.302 local terms energy: -57.986802 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -11.634 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: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -105.570474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.570474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.570474 (E_RNA) where: Base-Base interactions energy: -49.895 where: short stacking energy: -49.895 Base-Backbone interact. energy: 1.873 local terms energy: -57.549227 where: bonds (distance) C4'-P energy: -10.100 bonds (distance) P-C4' energy: -10.888 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -11.183 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: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -87.038900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.038900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.038900 (E_RNA) where: Base-Base interactions energy: -31.235 where: short stacking energy: -30.716 Base-Backbone interact. energy: -0.243 local terms energy: -55.560380 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -9.272 flat angles P-C4'-P energy: -8.774 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: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -93.703541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.703541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.703541 (E_RNA) where: Base-Base interactions energy: -34.056 where: short stacking energy: -34.056 Base-Backbone interact. energy: -0.118 local terms energy: -59.529567 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -5.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -69.785049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.785049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.785049 (E_RNA) where: Base-Base interactions energy: -18.118 where: short stacking energy: -17.757 Base-Backbone interact. energy: -1.089 local terms energy: -50.577868 where: bonds (distance) C4'-P energy: -6.178 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -6.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -77.906068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.906068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.906068 (E_RNA) where: Base-Base interactions energy: -22.129 where: short stacking energy: -20.908 Base-Backbone interact. energy: -0.151 local terms energy: -55.626192 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -6.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -65.210820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.210820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.210820 (E_RNA) where: Base-Base interactions energy: -23.606 where: short stacking energy: -18.816 Base-Backbone interact. energy: -0.316 local terms energy: -41.288207 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -11.160 flat angles P-C4'-P energy: 1.157 tors. eta vs tors. theta energy: -3.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -74.491909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.491909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.491909 (E_RNA) where: Base-Base interactions energy: -23.837 where: short stacking energy: -20.170 Base-Backbone interact. energy: -0.135 local terms energy: -50.519944 where: bonds (distance) C4'-P energy: -11.031 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -8.945 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -6.952 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: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -118.790970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.790970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.790970 (E_RNA) where: Base-Base interactions energy: -55.275 where: short stacking energy: -45.114 Base-Backbone interact. energy: -0.121 local terms energy: -63.395099 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -12.655 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -9.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -122.109304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.109304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.109304 (E_RNA) where: Base-Base interactions energy: -53.205 where: short stacking energy: -53.205 Base-Backbone interact. energy: -0.001 local terms energy: -68.902802 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -12.286 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -15.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -106.206388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.206388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.206388 (E_RNA) where: Base-Base interactions energy: -40.410 where: short stacking energy: -40.126 Base-Backbone interact. energy: -0.008 local terms energy: -65.788745 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -9.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -108.553091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.553091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.553091 (E_RNA) where: Base-Base interactions energy: -44.686 where: short stacking energy: -44.686 Base-Backbone interact. energy: -0.073 local terms energy: -63.793985 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -10.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -94.938435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.938435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.938435 (E_RNA) where: Base-Base interactions energy: -40.818 where: short stacking energy: -40.818 Base-Backbone interact. energy: -0.076 local terms energy: -54.044114 where: bonds (distance) C4'-P energy: -10.324 bonds (distance) P-C4' energy: -10.453 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -10.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -94.787103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.787103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.787103 (E_RNA) where: Base-Base interactions energy: -38.752 where: short stacking energy: -38.752 Base-Backbone interact. energy: 0.819 local terms energy: -56.853732 where: bonds (distance) C4'-P energy: -9.302 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -13.002 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: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -88.600728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.600728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.600728 (E_RNA) where: Base-Base interactions energy: -44.470 where: short stacking energy: -37.852 Base-Backbone interact. energy: -0.039 local terms energy: -44.092182 where: bonds (distance) C4'-P energy: -11.032 bonds (distance) P-C4' energy: -10.691 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -3.039 tors. eta vs tors. theta energy: -6.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -77.399882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.399882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.399882 (E_RNA) where: Base-Base interactions energy: -27.605 where: short stacking energy: -27.605 Base-Backbone interact. energy: -0.023 local terms energy: -49.771361 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -11.523 flat angles C4'-P-C4' energy: -10.161 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -8.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -77.076796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.076796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.076796 (E_RNA) where: Base-Base interactions energy: -34.552 where: short stacking energy: -34.552 Base-Backbone interact. energy: -0.081 local terms energy: -42.444256 where: bonds (distance) C4'-P energy: -9.624 bonds (distance) P-C4' energy: -8.236 flat angles C4'-P-C4' energy: -10.336 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -78.766695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.766695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.766695 (E_RNA) where: Base-Base interactions energy: -30.625 where: short stacking energy: -30.625 Base-Backbone interact. energy: -0.077 local terms energy: -48.064942 where: bonds (distance) C4'-P energy: -10.594 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -10.841 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -124.835093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.835093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.835093 (E_RNA) where: Base-Base interactions energy: -58.750 where: short stacking energy: -46.595 Base-Backbone interact. energy: 0.434 local terms energy: -66.519177 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -11.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -110.827966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.827966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.827966 (E_RNA) where: Base-Base interactions energy: -48.514 where: short stacking energy: -48.514 Base-Backbone interact. energy: -0.035 local terms energy: -62.279082 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -9.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -121.472964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.472964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.472964 (E_RNA) where: Base-Base interactions energy: -57.717 where: short stacking energy: -57.717 Base-Backbone interact. energy: 1.558 local terms energy: -65.313112 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -13.103 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: 140 Temperature: 1.050000 Total energy: -112.952910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.952910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.952910 (E_RNA) where: Base-Base interactions energy: -42.826 where: short stacking energy: -42.826 Base-Backbone interact. energy: -0.000 local terms energy: -70.126826 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -16.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -90.187985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.187985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.187985 (E_RNA) where: Base-Base interactions energy: -37.502 where: short stacking energy: -37.502 Base-Backbone interact. energy: -0.042 local terms energy: -52.643828 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -9.739 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -4.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -96.217468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.217468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.217468 (E_RNA) where: Base-Base interactions energy: -37.866 where: short stacking energy: -37.866 Base-Backbone interact. energy: 1.075 local terms energy: -59.426204 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -11.832 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -6.800 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: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -84.756019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.756019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.756019 (E_RNA) where: Base-Base interactions energy: -30.051 where: short stacking energy: -30.051 Base-Backbone interact. energy: -0.040 local terms energy: -54.665380 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -8.400 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -9.734 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: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -76.973202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.973202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.973202 (E_RNA) where: Base-Base interactions energy: -29.045 where: short stacking energy: -29.045 Base-Backbone interact. energy: -0.238 local terms energy: -47.689726 where: bonds (distance) C4'-P energy: -9.211 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -12.051 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -6.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -73.945263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.945263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.945263 (E_RNA) where: Base-Base interactions energy: -29.878 where: short stacking energy: -29.878 Base-Backbone interact. energy: -0.028 local terms energy: -44.039425 where: bonds (distance) C4'-P energy: -9.542 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -12.512 flat angles P-C4'-P energy: -3.964 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: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -69.972130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.972130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.972130 (E_RNA) where: Base-Base interactions energy: -27.995 where: short stacking energy: -19.686 Base-Backbone interact. energy: -0.241 local terms energy: -41.736481 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -4.804 flat angles P-C4'-P energy: -10.755 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: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -135.209548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.209548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.209548 (E_RNA) where: Base-Base interactions energy: -65.238 where: short stacking energy: -55.370 Base-Backbone interact. energy: -0.006 local terms energy: -69.965343 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -16.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -117.721925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.721925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.721925 (E_RNA) where: Base-Base interactions energy: -50.229 where: short stacking energy: -50.229 Base-Backbone interact. energy: -0.002 local terms energy: -67.490591 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -15.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -109.093167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.093167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.093167 (E_RNA) where: Base-Base interactions energy: -41.284 where: short stacking energy: -41.284 Base-Backbone interact. energy: -0.071 local terms energy: -67.737994 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -8.213 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: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -103.693615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.693615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.693615 (E_RNA) where: Base-Base interactions energy: -36.451 where: short stacking energy: -36.437 Base-Backbone interact. energy: -0.040 local terms energy: -67.202345 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -12.722 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: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -100.127016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.127016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.127016 (E_RNA) where: Base-Base interactions energy: -35.776 where: short stacking energy: -35.374 Base-Backbone interact. energy: -1.028 local terms energy: -63.323750 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -10.940 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -13.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -83.782569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.782569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.782569 (E_RNA) where: Base-Base interactions energy: -29.098 where: short stacking energy: -29.098 Base-Backbone interact. energy: -0.154 local terms energy: -54.530588 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -85.199503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.199503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.199503 (E_RNA) where: Base-Base interactions energy: -28.521 where: short stacking energy: -25.860 Base-Backbone interact. energy: -0.132 local terms energy: -56.547311 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -10.385 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: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -96.821424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.821424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.821424 (E_RNA) where: Base-Base interactions energy: -40.647 where: short stacking energy: -38.261 Base-Backbone interact. energy: -0.205 local terms energy: -55.969935 where: bonds (distance) C4'-P energy: -9.626 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -10.557 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -13.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -77.869284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.869284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.869284 (E_RNA) where: Base-Base interactions energy: -24.122 where: short stacking energy: -24.122 Base-Backbone interact. energy: -0.104 local terms energy: -53.643246 where: bonds (distance) C4'-P energy: -8.553 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -8.921 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -91.501251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.501251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.501251 (E_RNA) where: Base-Base interactions energy: -33.787 where: short stacking energy: -33.787 Base-Backbone interact. energy: -0.078 local terms energy: -57.636554 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -12.512 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -9.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -136.618998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.618998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.618998 (E_RNA) where: Base-Base interactions energy: -70.141 where: short stacking energy: -52.989 Base-Backbone interact. energy: -0.030 local terms energy: -66.447445 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -16.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -126.917161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.917161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.917161 (E_RNA) where: Base-Base interactions energy: -53.091 where: short stacking energy: -46.835 Base-Backbone interact. energy: -0.019 local terms energy: -73.806813 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -12.289 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: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -112.405975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.405975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.405975 (E_RNA) where: Base-Base interactions energy: -51.975 where: short stacking energy: -51.975 Base-Backbone interact. energy: 0.424 local terms energy: -60.854974 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -9.209 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -14.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -105.633861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.633861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.633861 (E_RNA) where: Base-Base interactions energy: -40.651 where: short stacking energy: -40.334 Base-Backbone interact. energy: 0.548 local terms energy: -65.531453 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -10.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -81.443874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.443874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.443874 (E_RNA) where: Base-Base interactions energy: -22.463 where: short stacking energy: -22.463 Base-Backbone interact. energy: -0.204 local terms energy: -58.777108 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -11.078 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -4.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -97.447663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.447663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.447663 (E_RNA) where: Base-Base interactions energy: -30.540 where: short stacking energy: -30.540 Base-Backbone interact. energy: -0.020 local terms energy: -66.888381 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -8.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -76.467827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.467827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.467827 (E_RNA) where: Base-Base interactions energy: -30.241 where: short stacking energy: -30.241 Base-Backbone interact. energy: -0.076 local terms energy: -46.150961 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -7.845 flat angles P-C4'-P energy: -5.211 tors. eta vs tors. theta energy: -6.864 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: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -79.647701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.647701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.647701 (E_RNA) where: Base-Base interactions energy: -34.501 where: short stacking energy: -33.626 Base-Backbone interact. energy: -0.195 local terms energy: -44.952254 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -8.905 flat angles P-C4'-P energy: -3.477 tors. eta vs tors. theta energy: -6.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -76.969161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.969161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.969161 (E_RNA) where: Base-Base interactions energy: -35.446 where: short stacking energy: -32.108 Base-Backbone interact. energy: -0.145 local terms energy: -41.377880 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -7.873 flat angles C4'-P-C4' energy: -8.663 flat angles P-C4'-P energy: -4.540 tors. eta vs tors. theta energy: -7.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -74.749311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.749311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.749311 (E_RNA) where: Base-Base interactions energy: -27.956 where: short stacking energy: -27.956 Base-Backbone interact. energy: -0.031 local terms energy: -46.762534 where: bonds (distance) C4'-P energy: -7.988 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -12.085 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -7.549 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: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -135.129473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.129473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.129473 (E_RNA) where: Base-Base interactions energy: -66.804 where: short stacking energy: -53.072 Base-Backbone interact. energy: -0.026 local terms energy: -68.299633 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -123.454733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.454733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.454733 (E_RNA) where: Base-Base interactions energy: -58.065 where: short stacking energy: -58.065 Base-Backbone interact. energy: -0.035 local terms energy: -65.354371 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -14.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -99.621128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.621128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.621128 (E_RNA) where: Base-Base interactions energy: -39.526 where: short stacking energy: -39.526 Base-Backbone interact. energy: -0.316 local terms energy: -59.778894 where: bonds (distance) C4'-P energy: -11.976 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -9.188 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: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -98.802720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.802720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.802720 (E_RNA) where: Base-Base interactions energy: -41.062 where: short stacking energy: -41.062 Base-Backbone interact. energy: -0.044 local terms energy: -57.696437 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -9.993 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -9.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -91.586259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.586259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.586259 (E_RNA) where: Base-Base interactions energy: -33.756 where: short stacking energy: -33.756 Base-Backbone interact. energy: -0.232 local terms energy: -57.598062 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -7.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -89.126973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.126973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.126973 (E_RNA) where: Base-Base interactions energy: -33.471 where: short stacking energy: -33.471 Base-Backbone interact. energy: -0.016 local terms energy: -55.639698 where: bonds (distance) C4'-P energy: -10.267 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: -9.892 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: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -81.442178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.442178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.442178 (E_RNA) where: Base-Base interactions energy: -30.821 where: short stacking energy: -30.094 Base-Backbone interact. energy: -0.079 local terms energy: -50.542334 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -11.810 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -79.663681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.663681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.663681 (E_RNA) where: Base-Base interactions energy: -28.925 where: short stacking energy: -28.925 Base-Backbone interact. energy: -0.105 local terms energy: -50.633509 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -6.763 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: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -74.438380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.438380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.438380 (E_RNA) where: Base-Base interactions energy: -20.543 where: short stacking energy: -16.779 Base-Backbone interact. energy: -0.073 local terms energy: -53.821565 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -11.847 flat angles P-C4'-P energy: -10.694 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: 143 Temperature: 1.350000 Total energy: -65.139751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.139751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.139751 (E_RNA) where: Base-Base interactions energy: -17.955 where: short stacking energy: -17.225 Base-Backbone interact. energy: -0.288 local terms energy: -46.896704 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -6.251 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -6.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -123.756655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.756655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.756655 (E_RNA) where: Base-Base interactions energy: -57.491 where: short stacking energy: -57.491 Base-Backbone interact. energy: -0.005 local terms energy: -66.260872 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -13.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -112.545687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.545687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.545687 (E_RNA) where: Base-Base interactions energy: -48.256 where: short stacking energy: -36.584 Base-Backbone interact. energy: -0.070 local terms energy: -64.220526 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -10.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -112.924398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.924398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.924398 (E_RNA) where: Base-Base interactions energy: -48.939 where: short stacking energy: -38.745 Base-Backbone interact. energy: -0.054 local terms energy: -63.931199 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -99.910307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.910307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.910307 (E_RNA) where: Base-Base interactions energy: -39.784 where: short stacking energy: -39.784 Base-Backbone interact. energy: -0.094 local terms energy: -60.032150 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -11.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -101.439369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.439369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.439369 (E_RNA) where: Base-Base interactions energy: -38.072 where: short stacking energy: -38.072 Base-Backbone interact. energy: -0.183 local terms energy: -63.184384 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -5.871 tors. eta vs tors. theta energy: -9.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -87.350490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.350490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.350490 (E_RNA) where: Base-Base interactions energy: -30.165 where: short stacking energy: -30.165 Base-Backbone interact. energy: -1.432 local terms energy: -55.753406 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -11.619 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -6.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -85.651455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.651455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.651455 (E_RNA) where: Base-Base interactions energy: -28.825 where: short stacking energy: -28.825 Base-Backbone interact. energy: -0.054 local terms energy: -56.772855 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -11.867 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -8.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -74.152765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.152765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.152765 (E_RNA) where: Base-Base interactions energy: -20.654 where: short stacking energy: -20.654 Base-Backbone interact. energy: -0.009 local terms energy: -53.489788 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -3.267 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: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -79.493281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.493281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.493281 (E_RNA) where: Base-Base interactions energy: -33.572 where: short stacking energy: -32.312 Base-Backbone interact. energy: -0.095 local terms energy: -45.825904 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -6.030 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -4.171 tors. eta vs tors. theta energy: -7.198 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: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -70.585998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.585998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.585998 (E_RNA) where: Base-Base interactions energy: -20.596 where: short stacking energy: -19.295 Base-Backbone interact. energy: -0.069 local terms energy: -49.921626 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -10.536 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -122.232099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.232099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.232099 (E_RNA) where: Base-Base interactions energy: -53.084 where: short stacking energy: -49.187 Base-Backbone interact. energy: -0.147 local terms energy: -69.001390 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -10.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -116.309297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.309297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.309297 (E_RNA) where: Base-Base interactions energy: -52.831 where: short stacking energy: -44.522 Base-Backbone interact. energy: -0.687 local terms energy: -62.790917 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -11.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -111.113903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.113903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.113903 (E_RNA) where: Base-Base interactions energy: -50.092 where: short stacking energy: -40.087 Base-Backbone interact. energy: -0.036 local terms energy: -60.985873 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -8.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -88.388316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.388316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.388316 (E_RNA) where: Base-Base interactions energy: -34.197 where: short stacking energy: -34.197 Base-Backbone interact. energy: -0.307 local terms energy: -53.884213 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -10.508 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -5.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -92.598006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.598006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.598006 (E_RNA) where: Base-Base interactions energy: -33.245 where: short stacking energy: -33.245 Base-Backbone interact. energy: -0.155 local terms energy: -59.198742 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -5.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -89.162673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.162673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.162673 (E_RNA) where: Base-Base interactions energy: -30.562 where: short stacking energy: -30.562 Base-Backbone interact. energy: -0.288 local terms energy: -58.313379 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -5.542 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: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -80.959374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.959374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.959374 (E_RNA) where: Base-Base interactions energy: -24.357 where: short stacking energy: -24.357 Base-Backbone interact. energy: 0.024 local terms energy: -56.626121 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -76.324843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.324843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.324843 (E_RNA) where: Base-Base interactions energy: -26.520 where: short stacking energy: -22.793 Base-Backbone interact. energy: -0.232 local terms energy: -49.573109 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -9.157 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -3.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -69.483164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.483164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.483164 (E_RNA) where: Base-Base interactions energy: -15.741 where: short stacking energy: -12.403 Base-Backbone interact. energy: -0.196 local terms energy: -53.545565 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -11.048 flat angles P-C4'-P energy: -11.558 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: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -66.931370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.931370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.931370 (E_RNA) where: Base-Base interactions energy: -18.940 where: short stacking energy: -18.054 Base-Backbone interact. energy: -0.246 local terms energy: -47.745376 where: bonds (distance) C4'-P energy: -11.173 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -8.964 flat angles P-C4'-P energy: -10.575 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: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -126.655382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.655382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.655382 (E_RNA) where: Base-Base interactions energy: -53.760 where: short stacking energy: -53.760 Base-Backbone interact. energy: -0.051 local terms energy: -72.843680 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -15.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -123.333643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.333643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.333643 (E_RNA) where: Base-Base interactions energy: -53.918 where: short stacking energy: -51.565 Base-Backbone interact. energy: -0.100 local terms energy: -69.315978 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -14.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -99.933951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.933951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.933951 (E_RNA) where: Base-Base interactions energy: -40.778 where: short stacking energy: -36.301 Base-Backbone interact. energy: 0.471 local terms energy: -59.627553 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -11.744 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -90.975522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.975522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.975522 (E_RNA) where: Base-Base interactions energy: -29.545 where: short stacking energy: -28.939 Base-Backbone interact. energy: -0.270 local terms energy: -61.161197 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -7.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -96.019360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.019360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.019360 (E_RNA) where: Base-Base interactions energy: -39.890 where: short stacking energy: -30.899 Base-Backbone interact. energy: -0.142 local terms energy: -55.986840 where: bonds (distance) C4'-P energy: -9.956 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -7.847 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: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -86.129405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.129405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.129405 (E_RNA) where: Base-Base interactions energy: -27.602 where: short stacking energy: -27.482 Base-Backbone interact. energy: -0.024 local terms energy: -58.503040 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -4.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -75.822922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.822922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.822922 (E_RNA) where: Base-Base interactions energy: -29.160 where: short stacking energy: -29.160 Base-Backbone interact. energy: -0.399 local terms energy: -46.264199 where: bonds (distance) C4'-P energy: -9.645 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -6.838 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: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -70.894900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.894900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.894900 (E_RNA) where: Base-Base interactions energy: -19.771 where: short stacking energy: -18.991 Base-Backbone interact. energy: -0.146 local terms energy: -50.977896 where: bonds (distance) C4'-P energy: -10.159 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -79.538279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.538279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.538279 (E_RNA) where: Base-Base interactions energy: -25.070 where: short stacking energy: -25.070 Base-Backbone interact. energy: -0.270 local terms energy: -54.198129 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -7.623 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: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -62.524943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.524943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.524943 (E_RNA) where: Base-Base interactions energy: -21.429 where: short stacking energy: -21.429 Base-Backbone interact. energy: -0.047 local terms energy: -41.048762 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -3.154 tors. eta vs tors. theta energy: 3.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -124.255344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.255344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.255344 (E_RNA) where: Base-Base interactions energy: -57.224 where: short stacking energy: -56.435 Base-Backbone interact. energy: -0.091 local terms energy: -66.940816 where: bonds (distance) C4'-P energy: -10.946 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -114.584287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.584287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.584287 (E_RNA) where: Base-Base interactions energy: -44.344 where: short stacking energy: -42.014 Base-Backbone interact. energy: -0.064 local terms energy: -70.176148 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -12.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -112.015390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.015390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.015390 (E_RNA) where: Base-Base interactions energy: -49.121 where: short stacking energy: -44.204 Base-Backbone interact. energy: -0.211 local terms energy: -62.682803 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -12.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -102.750855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.750855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.750855 (E_RNA) where: Base-Base interactions energy: -38.857 where: short stacking energy: -33.575 Base-Backbone interact. energy: -0.155 local terms energy: -63.739035 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -92.852670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.852670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.852670 (E_RNA) where: Base-Base interactions energy: -38.337 where: short stacking energy: -38.337 Base-Backbone interact. energy: -0.062 local terms energy: -54.453658 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -10.225 flat angles P-C4'-P energy: -7.595 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: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -88.662098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.662098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.662098 (E_RNA) where: Base-Base interactions energy: -32.646 where: short stacking energy: -32.646 Base-Backbone interact. energy: -0.092 local terms energy: -55.924143 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -11.640 flat angles P-C4'-P energy: -5.961 tors. eta vs tors. theta energy: -11.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -84.051353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.051353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.051353 (E_RNA) where: Base-Base interactions energy: -31.039 where: short stacking energy: -31.039 Base-Backbone interact. energy: -0.082 local terms energy: -52.931193 where: bonds (distance) C4'-P energy: -11.542 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -3.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -65.805272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.805272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.805272 (E_RNA) where: Base-Base interactions energy: -20.572 where: short stacking energy: -20.572 Base-Backbone interact. energy: -0.204 local terms energy: -45.029800 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -11.415 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -4.686 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: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -71.128646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.128646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.128646 (E_RNA) where: Base-Base interactions energy: -23.438 where: short stacking energy: -23.151 Base-Backbone interact. energy: -0.073 local terms energy: -47.617745 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -11.115 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -2.205 tors. eta vs tors. theta energy: -5.282 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: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -60.799187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.799187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.799187 (E_RNA) where: Base-Base interactions energy: -18.865 where: short stacking energy: -18.865 Base-Backbone interact. energy: 0.864 local terms energy: -42.797997 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -8.828 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: 4.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -120.685727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.685727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.685727 (E_RNA) where: Base-Base interactions energy: -53.214 where: short stacking energy: -53.214 Base-Backbone interact. energy: -0.111 local terms energy: -67.360190 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -13.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -100.843328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.843328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.843328 (E_RNA) where: Base-Base interactions energy: -38.566 where: short stacking energy: -38.566 Base-Backbone interact. energy: -0.843 local terms energy: -61.434024 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -10.610 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -8.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -105.773385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.773385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.773385 (E_RNA) where: Base-Base interactions energy: -41.670 where: short stacking energy: -40.157 Base-Backbone interact. energy: -0.185 local terms energy: -63.918590 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -10.436 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: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -107.055189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.055189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.055189 (E_RNA) where: Base-Base interactions energy: -44.268 where: short stacking energy: -43.940 Base-Backbone interact. energy: -0.144 local terms energy: -62.643498 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -10.290 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: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -95.891559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.891559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.891559 (E_RNA) where: Base-Base interactions energy: -34.392 where: short stacking energy: -32.451 Base-Backbone interact. energy: -0.141 local terms energy: -61.357981 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -6.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -87.060682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.060682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.060682 (E_RNA) where: Base-Base interactions energy: -31.788 where: short stacking energy: -31.988 Base-Backbone interact. energy: -0.155 local terms energy: -55.117371 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -4.637 tors. eta vs tors. theta energy: -10.323 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: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -81.385508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.385508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.385508 (E_RNA) where: Base-Base interactions energy: -29.336 where: short stacking energy: -29.336 Base-Backbone interact. energy: -0.191 local terms energy: -51.858844 where: bonds (distance) C4'-P energy: -10.913 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -12.403 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -5.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -93.991329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.991329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.991329 (E_RNA) where: Base-Base interactions energy: -32.338 where: short stacking energy: -32.338 Base-Backbone interact. energy: -0.112 local terms energy: -61.541267 where: bonds (distance) C4'-P energy: -11.931 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -11.029 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -14.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -85.120181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.120181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.120181 (E_RNA) where: Base-Base interactions energy: -36.632 where: short stacking energy: -35.003 Base-Backbone interact. energy: -0.196 local terms energy: -48.292459 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -11.693 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -3.504 tors. eta vs tors. theta energy: -5.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -63.798515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.798515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.798515 (E_RNA) where: Base-Base interactions energy: -16.291 where: short stacking energy: -16.291 Base-Backbone interact. energy: -0.080 local terms energy: -47.428329 where: bonds (distance) C4'-P energy: -10.842 bonds (distance) P-C4' energy: -12.668 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -3.826 tors. eta vs tors. theta energy: -5.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -134.290261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.290261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.290261 (E_RNA) where: Base-Base interactions energy: -57.468 where: short stacking energy: -57.468 Base-Backbone interact. energy: -0.000 local terms energy: -76.822341 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -17.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -115.967706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.967706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.967706 (E_RNA) where: Base-Base interactions energy: -47.195 where: short stacking energy: -47.195 Base-Backbone interact. energy: -0.027 local terms energy: -68.746086 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -10.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -112.519217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.519217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.519217 (E_RNA) where: Base-Base interactions energy: -50.622 where: short stacking energy: -33.036 Base-Backbone interact. energy: -0.541 local terms energy: -61.355851 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -7.723 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: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -103.688606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.688606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.688606 (E_RNA) where: Base-Base interactions energy: -44.495 where: short stacking energy: -44.495 Base-Backbone interact. energy: -0.179 local terms energy: -59.014227 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -7.865 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: 149 Temperature: 1.100000 Total energy: -81.796689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.796689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.796689 (E_RNA) where: Base-Base interactions energy: -29.307 where: short stacking energy: -28.895 Base-Backbone interact. energy: 0.251 local terms energy: -52.740158 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -4.443 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: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -101.920684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.920684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.920684 (E_RNA) where: Base-Base interactions energy: -39.101 where: short stacking energy: -39.101 Base-Backbone interact. energy: -0.102 local terms energy: -62.716829 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -11.871 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -10.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -86.374332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.374332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.374332 (E_RNA) where: Base-Base interactions energy: -31.433 where: short stacking energy: -31.433 Base-Backbone interact. energy: -0.057 local terms energy: -54.884261 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -5.282 tors. eta vs tors. theta energy: -7.979 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: 149 Temperature: 1.250000 Total energy: -72.087239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.087239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.087239 (E_RNA) where: Base-Base interactions energy: -22.553 where: short stacking energy: -22.553 Base-Backbone interact. energy: -0.025 local terms energy: -49.509116 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -12.504 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -6.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -77.889829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.889829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.889829 (E_RNA) where: Base-Base interactions energy: -27.446 where: short stacking energy: -27.446 Base-Backbone interact. energy: -0.060 local terms energy: -50.383539 where: bonds (distance) C4'-P energy: -11.392 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -4.482 tors. eta vs tors. theta energy: -5.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -68.627631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.627631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.627631 (E_RNA) where: Base-Base interactions energy: -15.309 where: short stacking energy: -13.545 Base-Backbone interact. energy: -0.261 local terms energy: -53.058228 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -9.714 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -0.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -134.020501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.020501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.020501 (E_RNA) where: Base-Base interactions energy: -64.905 where: short stacking energy: -64.905 Base-Backbone interact. energy: 0.487 local terms energy: -69.602727 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -15.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -115.971746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.971746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.971746 (E_RNA) where: Base-Base interactions energy: -56.761 where: short stacking energy: -56.761 Base-Backbone interact. energy: -0.000 local terms energy: -59.210460 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -11.030 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -4.625 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -109.172291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.172291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.172291 (E_RNA) where: Base-Base interactions energy: -50.301 where: short stacking energy: -35.311 Base-Backbone interact. energy: -0.081 local terms energy: -58.790456 where: bonds (distance) C4'-P energy: -11.587 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -9.462 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: 150 Temperature: 1.050000 Total energy: -107.261885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.261885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.261885 (E_RNA) where: Base-Base interactions energy: -40.695 where: short stacking energy: -40.695 Base-Backbone interact. energy: 0.847 local terms energy: -67.414119 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -13.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -87.753538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.753538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.753538 (E_RNA) where: Base-Base interactions energy: -37.066 where: short stacking energy: -37.066 Base-Backbone interact. energy: -0.056 local terms energy: -50.631614 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -11.064 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -6.238 tors. eta vs tors. theta energy: -8.111 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: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -76.299998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.299998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.299998 (E_RNA) where: Base-Base interactions energy: -23.857 where: short stacking energy: -23.857 Base-Backbone interact. energy: -0.336 local terms energy: -52.107158 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -10.851 flat angles P-C4'-P energy: -12.074 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: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -82.346696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.346696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.346696 (E_RNA) where: Base-Base interactions energy: -32.339 where: short stacking energy: -32.339 Base-Backbone interact. energy: 0.205 local terms energy: -50.212942 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -10.344 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -4.815 tors. eta vs tors. theta energy: -5.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -82.394019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.394019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.394019 (E_RNA) where: Base-Base interactions energy: -26.699 where: short stacking energy: -26.699 Base-Backbone interact. energy: -0.146 local terms energy: -55.549517 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -9.300 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -8.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -69.911773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.911773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.911773 (E_RNA) where: Base-Base interactions energy: -22.749 where: short stacking energy: -22.749 Base-Backbone interact. energy: -0.149 local terms energy: -47.013727 where: bonds (distance) C4'-P energy: -10.578 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -8.281 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -72.711831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.711831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.711831 (E_RNA) where: Base-Base interactions energy: -27.523 where: short stacking energy: -24.649 Base-Backbone interact. energy: 1.152 local terms energy: -46.340363 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -9.355 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -3.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -141.076247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.076247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.076247 (E_RNA) where: Base-Base interactions energy: -67.625 where: short stacking energy: -60.292 Base-Backbone interact. energy: -0.257 local terms energy: -73.193704 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -17.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -116.177720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.177720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.177720 (E_RNA) where: Base-Base interactions energy: -51.388 where: short stacking energy: -51.065 Base-Backbone interact. energy: -0.042 local terms energy: -64.747919 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -12.257 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -16.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -107.805163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.805163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.805163 (E_RNA) where: Base-Base interactions energy: -41.631 where: short stacking energy: -41.631 Base-Backbone interact. energy: -0.073 local terms energy: -66.101585 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -12.800 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: 151 Temperature: 1.050000 Total energy: -105.701513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.701513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.701513 (E_RNA) where: Base-Base interactions energy: -40.515 where: short stacking energy: -40.515 Base-Backbone interact. energy: -0.026 local terms energy: -65.160118 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -89.933966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.933966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.933966 (E_RNA) where: Base-Base interactions energy: -36.382 where: short stacking energy: -25.042 Base-Backbone interact. energy: -0.111 local terms energy: -53.441100 where: bonds (distance) C4'-P energy: -10.932 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -95.032808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.032808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.032808 (E_RNA) where: Base-Base interactions energy: -39.723 where: short stacking energy: -39.723 Base-Backbone interact. energy: -0.040 local terms energy: -55.269886 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -7.230 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: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -88.290672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.290672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.290672 (E_RNA) where: Base-Base interactions energy: -32.815 where: short stacking energy: -32.815 Base-Backbone interact. energy: -0.113 local terms energy: -55.362831 where: bonds (distance) C4'-P energy: -11.153 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -7.491 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: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -75.215547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.215547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.215547 (E_RNA) where: Base-Base interactions energy: -22.166 where: short stacking energy: -22.166 Base-Backbone interact. energy: 0.096 local terms energy: -53.146358 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -11.779 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -4.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -72.980682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.980682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.980682 (E_RNA) where: Base-Base interactions energy: -25.420 where: short stacking energy: -25.420 Base-Backbone interact. energy: -0.037 local terms energy: -47.524071 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -12.247 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -2.934 tors. eta vs tors. theta energy: -6.131 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: 151 Temperature: 1.350000 Total energy: -88.385265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.385265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.385265 (E_RNA) where: Base-Base interactions energy: -36.196 where: short stacking energy: -36.059 Base-Backbone interact. energy: -0.102 local terms energy: -52.087625 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -10.597 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: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -146.086104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.086104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.086104 (E_RNA) where: Base-Base interactions energy: -69.490 where: short stacking energy: -69.490 Base-Backbone interact. energy: -0.000 local terms energy: -76.595461 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -12.257 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -109.360576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.360576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.360576 (E_RNA) where: Base-Base interactions energy: -49.328 where: short stacking energy: -49.328 Base-Backbone interact. energy: -0.028 local terms energy: -60.004224 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -10.999 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -10.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -104.289151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.289151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.289151 (E_RNA) where: Base-Base interactions energy: -47.341 where: short stacking energy: -36.678 Base-Backbone interact. energy: 0.970 local terms energy: -57.917553 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -11.233 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -8.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -94.730854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.730854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.730854 (E_RNA) where: Base-Base interactions energy: -40.379 where: short stacking energy: -40.379 Base-Backbone interact. energy: -0.177 local terms energy: -54.174784 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -11.152 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -10.705 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: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -86.952939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.952939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.952939 (E_RNA) where: Base-Base interactions energy: -27.659 where: short stacking energy: -27.659 Base-Backbone interact. energy: -0.117 local terms energy: -59.177183 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -12.102 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -3.857 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: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -83.826257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.826257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.826257 (E_RNA) where: Base-Base interactions energy: -26.288 where: short stacking energy: -26.288 Base-Backbone interact. energy: -0.059 local terms energy: -57.479762 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -9.431 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: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -77.086703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.086703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.086703 (E_RNA) where: Base-Base interactions energy: -27.546 where: short stacking energy: -20.677 Base-Backbone interact. energy: -0.155 local terms energy: -49.386025 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -11.975 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -4.685 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: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -72.007240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.007240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.007240 (E_RNA) where: Base-Base interactions energy: -23.988 where: short stacking energy: -23.988 Base-Backbone interact. energy: -0.156 local terms energy: -47.863483 where: bonds (distance) C4'-P energy: -6.401 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -3.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -85.627066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.627066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.627066 (E_RNA) where: Base-Base interactions energy: -31.595 where: short stacking energy: -31.595 Base-Backbone interact. energy: -0.215 local terms energy: -53.817221 where: bonds (distance) C4'-P energy: -9.915 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -7.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -77.249167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.249167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.249167 (E_RNA) where: Base-Base interactions energy: -25.988 where: short stacking energy: -25.988 Base-Backbone interact. energy: -0.078 local terms energy: -51.183676 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -7.755 flat angles P-C4'-P energy: -0.136 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: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -124.797594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.797594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.797594 (E_RNA) where: Base-Base interactions energy: -56.724 where: short stacking energy: -56.563 Base-Backbone interact. energy: -0.077 local terms energy: -67.997022 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -14.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -127.410738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.410738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.410738 (E_RNA) where: Base-Base interactions energy: -55.560 where: short stacking energy: -55.560 Base-Backbone interact. energy: -0.023 local terms energy: -71.828373 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -10.510 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: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -113.981764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.981764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.981764 (E_RNA) where: Base-Base interactions energy: -51.130 where: short stacking energy: -41.682 Base-Backbone interact. energy: -0.080 local terms energy: -62.771330 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -5.178 tors. eta vs tors. theta energy: -16.476 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: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -102.753523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.753523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.753523 (E_RNA) where: Base-Base interactions energy: -50.068 where: short stacking energy: -40.807 Base-Backbone interact. energy: 0.798 local terms energy: -53.483785 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: -7.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -103.036388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.036388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.036388 (E_RNA) where: Base-Base interactions energy: -48.133 where: short stacking energy: -34.618 Base-Backbone interact. energy: -0.068 local terms energy: -54.835552 where: bonds (distance) C4'-P energy: -10.866 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -84.942691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.942691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.942691 (E_RNA) where: Base-Base interactions energy: -31.646 where: short stacking energy: -31.746 Base-Backbone interact. energy: -0.526 local terms energy: -52.770541 where: bonds (distance) C4'-P energy: -11.032 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -3.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -78.560046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.560046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.560046 (E_RNA) where: Base-Base interactions energy: -23.503 where: short stacking energy: -22.769 Base-Backbone interact. energy: -0.544 local terms energy: -54.512467 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -10.753 flat angles P-C4'-P energy: -8.510 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: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -74.741544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.741544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.741544 (E_RNA) where: Base-Base interactions energy: -29.840 where: short stacking energy: -29.840 Base-Backbone interact. energy: -0.040 local terms energy: -44.861660 where: bonds (distance) C4'-P energy: -8.257 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -5.148 tors. eta vs tors. theta energy: -2.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -73.937495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.937495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.937495 (E_RNA) where: Base-Base interactions energy: -28.858 where: short stacking energy: -22.228 Base-Backbone interact. energy: -0.131 local terms energy: -44.948710 where: bonds (distance) C4'-P energy: -11.286 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -2.697 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: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -75.169950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.169950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.169950 (E_RNA) where: Base-Base interactions energy: -28.777 where: short stacking energy: -28.777 Base-Backbone interact. energy: -0.003 local terms energy: -46.389546 where: bonds (distance) C4'-P energy: -9.289 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -9.985 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -8.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -125.332067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.332067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.332067 (E_RNA) where: Base-Base interactions energy: -62.410 where: short stacking energy: -58.465 Base-Backbone interact. energy: 0.309 local terms energy: -63.231230 where: bonds (distance) C4'-P energy: -10.398 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -16.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -119.309399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.309399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.309399 (E_RNA) where: Base-Base interactions energy: -47.496 where: short stacking energy: -47.496 Base-Backbone interact. energy: -0.000 local terms energy: -71.813092 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -12.785 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: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -93.334285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.334285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.334285 (E_RNA) where: Base-Base interactions energy: -33.531 where: short stacking energy: -33.429 Base-Backbone interact. energy: -0.062 local terms energy: -59.741577 where: bonds (distance) C4'-P energy: -11.828 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -7.745 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: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -85.122782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.122782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.122782 (E_RNA) where: Base-Base interactions energy: -34.020 where: short stacking energy: -32.849 Base-Backbone interact. energy: -0.053 local terms energy: -51.049905 where: bonds (distance) C4'-P energy: -10.201 bonds (distance) P-C4' energy: -11.576 flat angles C4'-P-C4' energy: -10.269 flat angles P-C4'-P energy: -12.141 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: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -96.527059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.527059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.527059 (E_RNA) where: Base-Base interactions energy: -45.278 where: short stacking energy: -34.855 Base-Backbone interact. energy: 0.164 local terms energy: -51.413117 where: bonds (distance) C4'-P energy: -9.972 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -9.245 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: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -83.575933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.575933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.575933 (E_RNA) where: Base-Base interactions energy: -35.978 where: short stacking energy: -31.347 Base-Backbone interact. energy: -0.175 local terms energy: -47.422431 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -11.818 flat angles C4'-P-C4' energy: -9.387 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -2.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -81.440879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.440879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.440879 (E_RNA) where: Base-Base interactions energy: -36.071 where: short stacking energy: -36.071 Base-Backbone interact. energy: 0.990 local terms energy: -46.359304 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -10.966 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -4.001 tors. eta vs tors. theta energy: -3.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -77.541790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.541790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.541790 (E_RNA) where: Base-Base interactions energy: -24.602 where: short stacking energy: -23.257 Base-Backbone interact. energy: -0.605 local terms energy: -52.334847 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -4.393 tors. eta vs tors. theta energy: -4.658 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: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -70.916704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.916704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.916704 (E_RNA) where: Base-Base interactions energy: -23.974 where: short stacking energy: -24.074 Base-Backbone interact. energy: -0.015 local terms energy: -46.927811 where: bonds (distance) C4'-P energy: -12.134 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -11.886 flat angles P-C4'-P energy: -2.968 tors. eta vs tors. theta energy: -6.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -73.248111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.248111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.248111 (E_RNA) where: Base-Base interactions energy: -27.420 where: short stacking energy: -27.050 Base-Backbone interact. energy: -0.016 local terms energy: -45.812479 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -11.222 flat angles C4'-P-C4' energy: -12.378 flat angles P-C4'-P energy: -5.624 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: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -123.155149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.155149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.155149 (E_RNA) where: Base-Base interactions energy: -55.818 where: short stacking energy: -55.818 Base-Backbone interact. energy: -0.001 local terms energy: -67.336610 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -15.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -114.184667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.184667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.184667 (E_RNA) where: Base-Base interactions energy: -49.526 where: short stacking energy: -49.526 Base-Backbone interact. energy: -0.001 local terms energy: -64.657681 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -7.566 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: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -106.000843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.000843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.000843 (E_RNA) where: Base-Base interactions energy: -40.918 where: short stacking energy: -40.918 Base-Backbone interact. energy: -0.000 local terms energy: -65.082407 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -10.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -111.503912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.503912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.503912 (E_RNA) where: Base-Base interactions energy: -46.582 where: short stacking energy: -46.582 Base-Backbone interact. energy: -0.097 local terms energy: -64.824649 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -12.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -83.393225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.393225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.393225 (E_RNA) where: Base-Base interactions energy: -32.019 where: short stacking energy: -28.253 Base-Backbone interact. energy: 1.384 local terms energy: -52.758251 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -11.067 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -3.964 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: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -80.389700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.389700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.389700 (E_RNA) where: Base-Base interactions energy: -31.877 where: short stacking energy: -31.877 Base-Backbone interact. energy: -0.083 local terms energy: -48.429398 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -10.963 flat angles P-C4'-P energy: -5.747 tors. eta vs tors. theta energy: -4.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -85.204621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.204621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.204621 (E_RNA) where: Base-Base interactions energy: -35.299 where: short stacking energy: -33.947 Base-Backbone interact. energy: -0.110 local terms energy: -49.795433 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -5.750 flat angles P-C4'-P energy: -4.510 tors. eta vs tors. theta energy: -8.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -81.347833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.347833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.347833 (E_RNA) where: Base-Base interactions energy: -26.949 where: short stacking energy: -26.949 Base-Backbone interact. energy: -0.150 local terms energy: -54.249046 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -69.689475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.689475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.689475 (E_RNA) where: Base-Base interactions energy: -21.186 where: short stacking energy: -21.186 Base-Backbone interact. energy: 0.194 local terms energy: -48.697045 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -6.794 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: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -70.611176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.611176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.611176 (E_RNA) where: Base-Base interactions energy: -24.576 where: short stacking energy: -24.576 Base-Backbone interact. energy: -0.069 local terms energy: -45.966514 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -8.677 flat angles P-C4'-P energy: -3.364 tors. eta vs tors. theta energy: -4.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -128.087475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.087475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.087475 (E_RNA) where: Base-Base interactions energy: -52.349 where: short stacking energy: -52.349 Base-Backbone interact. energy: -0.007 local terms energy: -75.730973 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -17.445 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: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -115.189684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.189684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.189684 (E_RNA) where: Base-Base interactions energy: -51.997 where: short stacking energy: -49.114 Base-Backbone interact. energy: -0.005 local terms energy: -63.187221 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -10.459 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: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -116.314564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.314564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.314564 (E_RNA) where: Base-Base interactions energy: -51.089 where: short stacking energy: -46.440 Base-Backbone interact. energy: 1.328 local terms energy: -66.552750 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -13.000 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: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -98.591466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.591466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.591466 (E_RNA) where: Base-Base interactions energy: -37.846 where: short stacking energy: -37.846 Base-Backbone interact. energy: -0.189 local terms energy: -60.556511 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -88.251874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.251874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.251874 (E_RNA) where: Base-Base interactions energy: -37.606 where: short stacking energy: -33.978 Base-Backbone interact. energy: -0.021 local terms energy: -50.625256 where: bonds (distance) C4'-P energy: -8.754 bonds (distance) P-C4' energy: -12.821 flat angles C4'-P-C4' energy: -7.629 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -9.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -83.044010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.044010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.044010 (E_RNA) where: Base-Base interactions energy: -31.018 where: short stacking energy: -31.004 Base-Backbone interact. energy: -0.047 local terms energy: -51.979498 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -11.842 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -6.041 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: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -75.462099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.462099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.462099 (E_RNA) where: Base-Base interactions energy: -27.652 where: short stacking energy: -27.652 Base-Backbone interact. energy: -0.060 local terms energy: -47.750560 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -12.459 flat angles C4'-P-C4' energy: -9.690 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -1.279 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: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -69.241367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.241367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.241367 (E_RNA) where: Base-Base interactions energy: -22.335 where: short stacking energy: -18.903 Base-Backbone interact. energy: -0.126 local terms energy: -46.780509 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -11.867 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -73.591457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.591457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.591457 (E_RNA) where: Base-Base interactions energy: -24.090 where: short stacking energy: -24.090 Base-Backbone interact. energy: -0.270 local terms energy: -49.231057 where: bonds (distance) C4'-P energy: -10.696 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -8.394 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -3.269 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: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -64.142426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.142426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.142426 (E_RNA) where: Base-Base interactions energy: -20.941 where: short stacking energy: -20.941 Base-Backbone interact. energy: -0.187 local terms energy: -43.013721 where: bonds (distance) C4'-P energy: -10.950 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -6.824 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: 0.699 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: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -127.718150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.718150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.718150 (E_RNA) where: Base-Base interactions energy: -61.942 where: short stacking energy: -56.754 Base-Backbone interact. energy: 0.511 local terms energy: -66.287099 where: bonds (distance) C4'-P energy: -8.775 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -11.181 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: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -93.507041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.507041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.507041 (E_RNA) where: Base-Base interactions energy: -33.733 where: short stacking energy: -33.733 Base-Backbone interact. energy: -0.234 local terms energy: -59.539732 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -111.372221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.372221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.372221 (E_RNA) where: Base-Base interactions energy: -50.644 where: short stacking energy: -50.453 Base-Backbone interact. energy: -0.096 local terms energy: -60.632169 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -11.764 flat angles C4'-P-C4' energy: -10.217 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -14.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -95.370574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.370574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.370574 (E_RNA) where: Base-Base interactions energy: -41.468 where: short stacking energy: -41.468 Base-Backbone interact. energy: -0.108 local terms energy: -53.794531 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -11.943 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -3.769 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: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -94.156247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.156247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.156247 (E_RNA) where: Base-Base interactions energy: -37.626 where: short stacking energy: -37.626 Base-Backbone interact. energy: -0.273 local terms energy: -56.257632 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -12.545 flat angles P-C4'-P energy: -8.667 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: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -79.108543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.108543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.108543 (E_RNA) where: Base-Base interactions energy: -23.830 where: short stacking energy: -23.830 Base-Backbone interact. energy: -0.306 local terms energy: -54.973232 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -11.450 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -6.878 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: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -82.274604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.274604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.274604 (E_RNA) where: Base-Base interactions energy: -27.134 where: short stacking energy: -26.295 Base-Backbone interact. energy: -0.092 local terms energy: -55.048699 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -83.581450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.581450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.581450 (E_RNA) where: Base-Base interactions energy: -29.504 where: short stacking energy: -29.504 Base-Backbone interact. energy: -0.005 local terms energy: -54.072652 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -6.066 tors. eta vs tors. theta energy: -4.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -72.345418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.345418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.345418 (E_RNA) where: Base-Base interactions energy: -23.461 where: short stacking energy: -23.311 Base-Backbone interact. energy: -0.013 local terms energy: -48.870875 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -10.529 flat angles C4'-P-C4' energy: -9.808 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -4.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -70.788483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.788483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.788483 (E_RNA) where: Base-Base interactions energy: -25.048 where: short stacking energy: -24.100 Base-Backbone interact. energy: -0.201 local terms energy: -45.539485 where: bonds (distance) C4'-P energy: -8.747 bonds (distance) P-C4' energy: -12.324 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -2.656 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: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -133.727543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.727543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.727543 (E_RNA) where: Base-Base interactions energy: -62.117 where: short stacking energy: -52.716 Base-Backbone interact. energy: -0.076 local terms energy: -71.534131 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -17.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -109.881070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.881070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.881070 (E_RNA) where: Base-Base interactions energy: -45.389 where: short stacking energy: -43.796 Base-Backbone interact. energy: -0.080 local terms energy: -64.411441 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -8.742 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: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -107.346139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.346139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.346139 (E_RNA) where: Base-Base interactions energy: -44.437 where: short stacking energy: -44.437 Base-Backbone interact. energy: -0.057 local terms energy: -62.852162 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -12.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -95.425055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.425055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.425055 (E_RNA) where: Base-Base interactions energy: -34.484 where: short stacking energy: -34.484 Base-Backbone interact. energy: -0.010 local terms energy: -60.930560 where: bonds (distance) C4'-P energy: -11.443 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -12.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -87.706290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.706290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.706290 (E_RNA) where: Base-Base interactions energy: -29.534 where: short stacking energy: -29.534 Base-Backbone interact. energy: -0.059 local terms energy: -58.112768 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -4.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -101.361987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.361987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.361987 (E_RNA) where: Base-Base interactions energy: -44.474 where: short stacking energy: -40.574 Base-Backbone interact. energy: 0.360 local terms energy: -57.247771 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -12.109 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -11.923 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: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -78.823965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.823965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.823965 (E_RNA) where: Base-Base interactions energy: -27.516 where: short stacking energy: -23.404 Base-Backbone interact. energy: -0.400 local terms energy: -50.907843 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -9.285 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -4.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -71.078902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.078902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.078902 (E_RNA) where: Base-Base interactions energy: -27.470 where: short stacking energy: -27.470 Base-Backbone interact. energy: 0.039 local terms energy: -43.647157 where: bonds (distance) C4'-P energy: -8.080 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -11.484 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -3.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -88.478253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.478253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.478253 (E_RNA) where: Base-Base interactions energy: -33.474 where: short stacking energy: -33.474 Base-Backbone interact. energy: -0.122 local terms energy: -54.882928 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -6.375 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: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -82.891484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.891484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.891484 (E_RNA) where: Base-Base interactions energy: -28.805 where: short stacking energy: -26.330 Base-Backbone interact. energy: -0.111 local terms energy: -53.975840 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -5.487 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -143.935489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.935489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.935489 (E_RNA) where: Base-Base interactions energy: -72.568 where: short stacking energy: -65.064 Base-Backbone interact. energy: -0.001 local terms energy: -71.366118 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -19.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -111.361902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.361902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.361902 (E_RNA) where: Base-Base interactions energy: -49.516 where: short stacking energy: -49.516 Base-Backbone interact. energy: -0.004 local terms energy: -61.841391 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -8.568 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -11.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -109.331937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.331937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.331937 (E_RNA) where: Base-Base interactions energy: -42.667 where: short stacking energy: -42.667 Base-Backbone interact. energy: -0.007 local terms energy: -66.657964 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -12.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -92.906661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.906661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.906661 (E_RNA) where: Base-Base interactions energy: -32.600 where: short stacking energy: -32.600 Base-Backbone interact. energy: 0.831 local terms energy: -61.138141 where: bonds (distance) C4'-P energy: -12.192 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -9.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -95.199860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.199860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.199860 (E_RNA) where: Base-Base interactions energy: -45.115 where: short stacking energy: -45.115 Base-Backbone interact. energy: -0.260 local terms energy: -49.823978 where: bonds (distance) C4'-P energy: -9.714 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -4.994 tors. eta vs tors. theta energy: -7.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -94.059876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.059876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.059876 (E_RNA) where: Base-Base interactions energy: -32.358 where: short stacking energy: -24.974 Base-Backbone interact. energy: -0.942 local terms energy: -60.760007 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -4.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -79.230047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.230047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.230047 (E_RNA) where: Base-Base interactions energy: -28.882 where: short stacking energy: -29.582 Base-Backbone interact. energy: -1.145 local terms energy: -49.203077 where: bonds (distance) C4'-P energy: -8.962 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -2.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -82.191250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.191250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.191250 (E_RNA) where: Base-Base interactions energy: -29.162 where: short stacking energy: -20.647 Base-Backbone interact. energy: 0.029 local terms energy: -53.058328 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -10.617 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -3.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -79.768439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.768439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.768439 (E_RNA) where: Base-Base interactions energy: -29.744 where: short stacking energy: -23.455 Base-Backbone interact. energy: 0.212 local terms energy: -50.236704 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -1.952 tors. eta vs tors. theta energy: -5.874 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: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -74.803883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.803883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.803883 (E_RNA) where: Base-Base interactions energy: -24.910 where: short stacking energy: -24.135 Base-Backbone interact. energy: -0.022 local terms energy: -49.871914 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -4.457 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: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -140.972837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.972837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.972837 (E_RNA) where: Base-Base interactions energy: -72.554 where: short stacking energy: -54.026 Base-Backbone interact. energy: -0.153 local terms energy: -68.265904 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -15.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -116.619261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.619261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.619261 (E_RNA) where: Base-Base interactions energy: -47.612 where: short stacking energy: -47.612 Base-Backbone interact. energy: -0.002 local terms energy: -69.005422 where: bonds (distance) C4'-P energy: -11.638 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -15.518 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: 160 Temperature: 1.000000 Total energy: -103.307600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.307600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.307600 (E_RNA) where: Base-Base interactions energy: -45.114 where: short stacking energy: -36.296 Base-Backbone interact. energy: -0.010 local terms energy: -58.183106 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -8.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -114.178946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.178946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.178946 (E_RNA) where: Base-Base interactions energy: -47.745 where: short stacking energy: -47.745 Base-Backbone interact. energy: -0.045 local terms energy: -66.388981 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: -12.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -93.925077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.925077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.925077 (E_RNA) where: Base-Base interactions energy: -40.253 where: short stacking energy: -31.591 Base-Backbone interact. energy: -0.993 local terms energy: -52.678830 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -8.110 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -77.879156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.879156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.879156 (E_RNA) where: Base-Base interactions energy: -27.845 where: short stacking energy: -27.845 Base-Backbone interact. energy: -0.744 local terms energy: -49.290126 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -2.058 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: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -79.066007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.066007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.066007 (E_RNA) where: Base-Base interactions energy: -31.433 where: short stacking energy: -30.263 Base-Backbone interact. energy: -0.221 local terms energy: -47.411980 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -2.710 tors. eta vs tors. theta energy: -3.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -77.876246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.876246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.876246 (E_RNA) where: Base-Base interactions energy: -32.389 where: short stacking energy: -28.285 Base-Backbone interact. energy: 1.314 local terms energy: -46.801614 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -8.223 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -69.582467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.582467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.582467 (E_RNA) where: Base-Base interactions energy: -24.829 where: short stacking energy: -19.826 Base-Backbone interact. energy: -0.158 local terms energy: -44.595501 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -11.498 flat angles C4'-P-C4' energy: -10.669 flat angles P-C4'-P energy: -6.434 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: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -63.911527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.911527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.911527 (E_RNA) where: Base-Base interactions energy: -17.260 where: short stacking energy: -17.260 Base-Backbone interact. energy: -0.356 local terms energy: -46.295626 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -11.665 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -144.361232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.361232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.361232 (E_RNA) where: Base-Base interactions energy: -72.702 where: short stacking energy: -57.901 Base-Backbone interact. energy: -0.012 local terms energy: -71.646510 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -14.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -114.536954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.536954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.536954 (E_RNA) where: Base-Base interactions energy: -48.189 where: short stacking energy: -48.189 Base-Backbone interact. energy: -0.009 local terms energy: -66.338696 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -11.977 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: 161 Temperature: 1.000000 Total energy: -112.784363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.784363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.784363 (E_RNA) where: Base-Base interactions energy: -54.626 where: short stacking energy: -50.829 Base-Backbone interact. energy: -0.026 local terms energy: -58.132406 where: bonds (distance) C4'-P energy: -6.195 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -105.210472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.210472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.210472 (E_RNA) where: Base-Base interactions energy: -49.742 where: short stacking energy: -40.945 Base-Backbone interact. energy: -0.133 local terms energy: -55.335642 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -5.159 tors. eta vs tors. theta energy: -9.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -97.646710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.646710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.646710 (E_RNA) where: Base-Base interactions energy: -35.382 where: short stacking energy: -35.382 Base-Backbone interact. energy: -0.019 local terms energy: -62.245510 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -5.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -79.300224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.300224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.300224 (E_RNA) where: Base-Base interactions energy: -23.259 where: short stacking energy: -17.162 Base-Backbone interact. energy: -0.144 local terms energy: -55.897014 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -9.329 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: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -75.456177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.456177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.456177 (E_RNA) where: Base-Base interactions energy: -23.840 where: short stacking energy: -23.393 Base-Backbone interact. energy: -0.203 local terms energy: -51.413193 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -4.878 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: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -82.840292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.840292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.840292 (E_RNA) where: Base-Base interactions energy: -28.768 where: short stacking energy: -26.710 Base-Backbone interact. energy: -1.268 local terms energy: -52.804645 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -8.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -65.753991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.753991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.753991 (E_RNA) where: Base-Base interactions energy: -23.078 where: short stacking energy: -18.989 Base-Backbone interact. energy: 1.580 local terms energy: -44.256500 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: 3.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -68.620261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.620261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.620261 (E_RNA) where: Base-Base interactions energy: -20.651 where: short stacking energy: -20.651 Base-Backbone interact. energy: -0.098 local terms energy: -47.872063 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -10.196 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: 0.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -127.239787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.239787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.239787 (E_RNA) where: Base-Base interactions energy: -53.428 where: short stacking energy: -53.428 Base-Backbone interact. energy: -0.014 local terms energy: -73.797748 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -14.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -109.362008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.362008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.362008 (E_RNA) where: Base-Base interactions energy: -52.775 where: short stacking energy: -39.733 Base-Backbone interact. energy: 0.431 local terms energy: -57.017952 where: bonds (distance) C4'-P energy: -5.964 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -8.896 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: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -97.305861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.305861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.305861 (E_RNA) where: Base-Base interactions energy: -45.460 where: short stacking energy: -36.942 Base-Backbone interact. energy: 0.779 local terms energy: -52.624800 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -12.702 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -4.028 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: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -116.491617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.491617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.491617 (E_RNA) where: Base-Base interactions energy: -43.957 where: short stacking energy: -43.957 Base-Backbone interact. energy: -0.002 local terms energy: -72.532186 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -11.959 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: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -83.138752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.138752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.138752 (E_RNA) where: Base-Base interactions energy: -30.808 where: short stacking energy: -30.079 Base-Backbone interact. energy: -0.088 local terms energy: -52.242718 where: bonds (distance) C4'-P energy: -10.738 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -5.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -86.371454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.371454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.371454 (E_RNA) where: Base-Base interactions energy: -30.934 where: short stacking energy: -29.022 Base-Backbone interact. energy: -0.130 local terms energy: -55.307783 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -5.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -83.268524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.268524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.268524 (E_RNA) where: Base-Base interactions energy: -24.798 where: short stacking energy: -24.798 Base-Backbone interact. energy: 0.874 local terms energy: -59.344899 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -8.534 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: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -77.463842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.463842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.463842 (E_RNA) where: Base-Base interactions energy: -20.778 where: short stacking energy: -20.778 Base-Backbone interact. energy: -0.103 local terms energy: -56.582896 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -9.176 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: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -83.012875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.012875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.012875 (E_RNA) where: Base-Base interactions energy: -28.128 where: short stacking energy: -28.128 Base-Backbone interact. energy: 0.567 local terms energy: -55.451501 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -9.478 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -6.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -61.537794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.537794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.537794 (E_RNA) where: Base-Base interactions energy: -17.987 where: short stacking energy: -17.984 Base-Backbone interact. energy: 0.678 local terms energy: -44.228034 where: bonds (distance) C4'-P energy: -7.484 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -0.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -129.766685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.766685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.766685 (E_RNA) where: Base-Base interactions energy: -54.965 where: short stacking energy: -54.965 Base-Backbone interact. energy: -0.001 local terms energy: -74.801004 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -17.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -123.055028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.055028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.055028 (E_RNA) where: Base-Base interactions energy: -55.354 where: short stacking energy: -45.143 Base-Backbone interact. energy: -0.154 local terms energy: -67.547247 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -11.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -110.653897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.653897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.653897 (E_RNA) where: Base-Base interactions energy: -52.422 where: short stacking energy: -33.860 Base-Backbone interact. energy: -0.286 local terms energy: -57.946127 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -6.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -92.665019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.665019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.665019 (E_RNA) where: Base-Base interactions energy: -35.770 where: short stacking energy: -35.770 Base-Backbone interact. energy: -0.137 local terms energy: -56.758033 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -7.228 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: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -88.442974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.442974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.442974 (E_RNA) where: Base-Base interactions energy: -32.260 where: short stacking energy: -31.311 Base-Backbone interact. energy: -0.115 local terms energy: -56.068167 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -8.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -86.463348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.463348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.463348 (E_RNA) where: Base-Base interactions energy: -35.539 where: short stacking energy: -34.788 Base-Backbone interact. energy: -0.084 local terms energy: -50.840692 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -11.302 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -5.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -78.594714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.594714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.594714 (E_RNA) where: Base-Base interactions energy: -30.260 where: short stacking energy: -26.029 Base-Backbone interact. energy: 0.125 local terms energy: -48.459776 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -12.731 flat angles P-C4'-P energy: -6.298 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: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -77.365167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.365167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.365167 (E_RNA) where: Base-Base interactions energy: -19.384 where: short stacking energy: -19.384 Base-Backbone interact. energy: -0.027 local terms energy: -57.953984 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -5.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -71.591284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.591284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.591284 (E_RNA) where: Base-Base interactions energy: -29.837 where: short stacking energy: -27.996 Base-Backbone interact. energy: -0.239 local terms energy: -41.514704 where: bonds (distance) C4'-P energy: -2.541 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: -3.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -67.594711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.594711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.594711 (E_RNA) where: Base-Base interactions energy: -17.287 where: short stacking energy: -17.287 Base-Backbone interact. energy: -0.752 local terms energy: -49.556013 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -10.447 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: -1.505 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: 164 Temperature: 0.900000 Total energy: -132.552438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.552438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.552438 (E_RNA) where: Base-Base interactions energy: -62.937 where: short stacking energy: -49.696 Base-Backbone interact. energy: 0.657 local terms energy: -70.272597 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -12.857 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: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -129.068983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.068983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.068983 (E_RNA) where: Base-Base interactions energy: -57.784 where: short stacking energy: -57.784 Base-Backbone interact. energy: -0.228 local terms energy: -71.057659 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -17.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -115.458176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.458176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.458176 (E_RNA) where: Base-Base interactions energy: -45.467 where: short stacking energy: -45.467 Base-Backbone interact. energy: -0.005 local terms energy: -69.985815 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -96.741475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.741475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.741475 (E_RNA) where: Base-Base interactions energy: -41.934 where: short stacking energy: -41.934 Base-Backbone interact. energy: -0.009 local terms energy: -54.798436 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -9.729 flat angles P-C4'-P energy: -3.668 tors. eta vs tors. theta energy: -10.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -88.834077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.834077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.834077 (E_RNA) where: Base-Base interactions energy: -29.906 where: short stacking energy: -29.681 Base-Backbone interact. energy: 0.851 local terms energy: -59.779599 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -8.707 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -7.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -101.295766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.295766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.295766 (E_RNA) where: Base-Base interactions energy: -41.770 where: short stacking energy: -41.770 Base-Backbone interact. energy: -0.335 local terms energy: -59.191220 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -11.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -82.288890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.288890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.288890 (E_RNA) where: Base-Base interactions energy: -30.628 where: short stacking energy: -30.628 Base-Backbone interact. energy: -0.110 local terms energy: -51.550966 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -12.201 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -77.958049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.958049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.958049 (E_RNA) where: Base-Base interactions energy: -27.798 where: short stacking energy: -27.798 Base-Backbone interact. energy: -0.368 local terms energy: -49.792107 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -12.272 flat angles C4'-P-C4' energy: -11.671 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -6.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -68.170904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.170904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.170904 (E_RNA) where: Base-Base interactions energy: -23.106 where: short stacking energy: -21.040 Base-Backbone interact. energy: -0.199 local terms energy: -44.866129 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -7.075 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -74.929017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.929017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.929017 (E_RNA) where: Base-Base interactions energy: -22.555 where: short stacking energy: -22.555 Base-Backbone interact. energy: -0.022 local terms energy: -52.351914 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -12.406 flat angles P-C4'-P energy: -7.342 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: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -126.378363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.378363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.378363 (E_RNA) where: Base-Base interactions energy: -59.908 where: short stacking energy: -50.014 Base-Backbone interact. energy: -0.095 local terms energy: -66.375156 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -14.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -124.124638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.124638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.124638 (E_RNA) where: Base-Base interactions energy: -52.490 where: short stacking energy: -52.490 Base-Backbone interact. energy: -0.011 local terms energy: -71.623588 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -15.407 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: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -117.796698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.796698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.796698 (E_RNA) where: Base-Base interactions energy: -58.472 where: short stacking energy: -47.011 Base-Backbone interact. energy: 1.027 local terms energy: -60.351393 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -12.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -91.528599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.528599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.528599 (E_RNA) where: Base-Base interactions energy: -28.472 where: short stacking energy: -28.472 Base-Backbone interact. energy: -0.035 local terms energy: -63.021795 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -7.632 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: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -85.866096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.866096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.866096 (E_RNA) where: Base-Base interactions energy: -33.441 where: short stacking energy: -33.441 Base-Backbone interact. energy: -0.054 local terms energy: -52.371471 where: bonds (distance) C4'-P energy: -9.583 bonds (distance) P-C4' energy: -12.741 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -7.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -89.858400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.858400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.858400 (E_RNA) where: Base-Base interactions energy: -36.398 where: short stacking energy: -35.167 Base-Backbone interact. energy: -0.205 local terms energy: -53.255029 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -7.951 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: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -75.830258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.830258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.830258 (E_RNA) where: Base-Base interactions energy: -26.856 where: short stacking energy: -20.928 Base-Backbone interact. energy: -0.161 local terms energy: -48.813526 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -10.883 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -11.209 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: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -80.796994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.796994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.796994 (E_RNA) where: Base-Base interactions energy: -22.616 where: short stacking energy: -22.616 Base-Backbone interact. energy: -1.047 local terms energy: -57.134207 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -7.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -74.631055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.631055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.631055 (E_RNA) where: Base-Base interactions energy: -21.506 where: short stacking energy: -21.506 Base-Backbone interact. energy: 2.440 local terms energy: -55.564805 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -7.986 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: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -70.675621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.675621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.675621 (E_RNA) where: Base-Base interactions energy: -24.183 where: short stacking energy: -24.183 Base-Backbone interact. energy: 3.485 local terms energy: -49.977371 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -9.028 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -121.654693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.654693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.654693 (E_RNA) where: Base-Base interactions energy: -54.211 where: short stacking energy: -54.211 Base-Backbone interact. energy: -0.073 local terms energy: -67.370409 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -5.444 tors. eta vs tors. theta energy: -14.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -131.405108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.405108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.405108 (E_RNA) where: Base-Base interactions energy: -59.576 where: short stacking energy: -58.554 Base-Backbone interact. energy: -0.001 local terms energy: -71.827508 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -17.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -124.412006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.412006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.412006 (E_RNA) where: Base-Base interactions energy: -59.685 where: short stacking energy: -57.865 Base-Backbone interact. energy: -0.001 local terms energy: -64.726028 where: bonds (distance) C4'-P energy: -11.040 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -18.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -100.384090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.384090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.384090 (E_RNA) where: Base-Base interactions energy: -42.072 where: short stacking energy: -42.072 Base-Backbone interact. energy: -0.131 local terms energy: -58.181238 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -7.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -90.927321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.927321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.927321 (E_RNA) where: Base-Base interactions energy: -31.913 where: short stacking energy: -30.941 Base-Backbone interact. energy: -0.063 local terms energy: -58.951042 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -6.959 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: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -81.498417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.498417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.498417 (E_RNA) where: Base-Base interactions energy: -28.492 where: short stacking energy: -28.492 Base-Backbone interact. energy: -0.009 local terms energy: -52.997577 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -10.571 flat angles P-C4'-P energy: -9.268 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: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -72.775941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.775941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.775941 (E_RNA) where: Base-Base interactions energy: -25.161 where: short stacking energy: -25.161 Base-Backbone interact. energy: -0.107 local terms energy: -47.508648 where: bonds (distance) C4'-P energy: -10.643 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: 0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -74.671479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.671479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.671479 (E_RNA) where: Base-Base interactions energy: -26.422 where: short stacking energy: -16.364 Base-Backbone interact. energy: -0.231 local terms energy: -48.018706 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: 2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -71.724126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.724126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.724126 (E_RNA) where: Base-Base interactions energy: -18.241 where: short stacking energy: -18.241 Base-Backbone interact. energy: -0.279 local terms energy: -53.204080 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -12.308 flat angles P-C4'-P energy: -9.620 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: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -67.560839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.560839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.560839 (E_RNA) where: Base-Base interactions energy: -21.709 where: short stacking energy: -15.135 Base-Backbone interact. energy: -0.297 local terms energy: -45.555161 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -11.715 flat angles P-C4'-P energy: -5.251 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: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -127.100951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.100951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.100951 (E_RNA) where: Base-Base interactions energy: -61.631 where: short stacking energy: -47.597 Base-Backbone interact. energy: -0.080 local terms energy: -65.389567 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -14.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -112.321400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.321400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.321400 (E_RNA) where: Base-Base interactions energy: -50.435 where: short stacking energy: -50.435 Base-Backbone interact. energy: -0.112 local terms energy: -61.775153 where: bonds (distance) C4'-P energy: -9.844 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -12.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -108.941445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.941445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.941445 (E_RNA) where: Base-Base interactions energy: -48.514 where: short stacking energy: -45.153 Base-Backbone interact. energy: -0.085 local terms energy: -60.342672 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -10.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -99.337432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.337432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.337432 (E_RNA) where: Base-Base interactions energy: -33.478 where: short stacking energy: -33.478 Base-Backbone interact. energy: -0.077 local terms energy: -65.782473 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -9.849 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: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -91.841979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.841979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.841979 (E_RNA) where: Base-Base interactions energy: -35.915 where: short stacking energy: -35.915 Base-Backbone interact. energy: -0.003 local terms energy: -55.923923 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -11.997 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -9.859 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: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -95.023703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.023703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.023703 (E_RNA) where: Base-Base interactions energy: -36.602 where: short stacking energy: -36.702 Base-Backbone interact. energy: -0.055 local terms energy: -58.366322 where: bonds (distance) C4'-P energy: -10.603 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -10.042 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: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -73.379639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.379639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.379639 (E_RNA) where: Base-Base interactions energy: -20.195 where: short stacking energy: -20.195 Base-Backbone interact. energy: -0.256 local terms energy: -52.928568 where: bonds (distance) C4'-P energy: -10.601 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -3.961 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: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -68.904899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.904899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.904899 (E_RNA) where: Base-Base interactions energy: -21.713 where: short stacking energy: -21.713 Base-Backbone interact. energy: 0.617 local terms energy: -47.808534 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -5.792 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: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -71.292024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.292024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.292024 (E_RNA) where: Base-Base interactions energy: -21.307 where: short stacking energy: -21.307 Base-Backbone interact. energy: 0.552 local terms energy: -50.537117 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -10.133 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: 0.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -73.412166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.412166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.412166 (E_RNA) where: Base-Base interactions energy: -21.889 where: short stacking energy: -21.889 Base-Backbone interact. energy: -0.118 local terms energy: -51.405943 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: 0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -135.656928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.656928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.656928 (E_RNA) where: Base-Base interactions energy: -56.726 where: short stacking energy: -56.726 Base-Backbone interact. energy: -0.007 local terms energy: -78.923572 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -117.266990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.266990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.266990 (E_RNA) where: Base-Base interactions energy: -47.094 where: short stacking energy: -44.918 Base-Backbone interact. energy: -0.006 local terms energy: -70.167215 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -5.346 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: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -104.166607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.166607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.166607 (E_RNA) where: Base-Base interactions energy: -36.482 where: short stacking energy: -36.482 Base-Backbone interact. energy: -0.126 local terms energy: -67.559225 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -14.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -98.212882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.212882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.212882 (E_RNA) where: Base-Base interactions energy: -40.218 where: short stacking energy: -40.218 Base-Backbone interact. energy: 0.673 local terms energy: -58.667513 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -8.885 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: 168 Temperature: 1.100000 Total energy: -106.821668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.821668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.821668 (E_RNA) where: Base-Base interactions energy: -44.352 where: short stacking energy: -44.352 Base-Backbone interact. energy: -0.014 local terms energy: -62.456038 where: bonds (distance) C4'-P energy: -10.477 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -13.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -80.432148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.432148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.432148 (E_RNA) where: Base-Base interactions energy: -28.587 where: short stacking energy: -26.934 Base-Backbone interact. energy: -0.486 local terms energy: -51.358914 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -9.978 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -87.109207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.109207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.109207 (E_RNA) where: Base-Base interactions energy: -25.238 where: short stacking energy: -25.238 Base-Backbone interact. energy: -0.468 local terms energy: -61.402756 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -2.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -91.883977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.883977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.883977 (E_RNA) where: Base-Base interactions energy: -33.438 where: short stacking energy: -32.871 Base-Backbone interact. energy: -0.073 local terms energy: -58.372090 where: bonds (distance) C4'-P energy: -11.064 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -8.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -70.554514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.554514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.554514 (E_RNA) where: Base-Base interactions energy: -25.255 where: short stacking energy: -25.255 Base-Backbone interact. energy: -0.193 local terms energy: -45.106465 where: bonds (distance) C4'-P energy: -7.439 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -4.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -68.588563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.588563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.588563 (E_RNA) where: Base-Base interactions energy: -20.885 where: short stacking energy: -20.115 Base-Backbone interact. energy: -0.204 local terms energy: -47.498753 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -5.506 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: 169 Temperature: 0.900000 Total energy: -122.647572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.647572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.647572 (E_RNA) where: Base-Base interactions energy: -57.076 where: short stacking energy: -54.250 Base-Backbone interact. energy: -0.689 local terms energy: -64.882930 where: bonds (distance) C4'-P energy: -9.319 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -15.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -123.286387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.286387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.286387 (E_RNA) where: Base-Base interactions energy: -55.816 where: short stacking energy: -52.469 Base-Backbone interact. energy: -0.004 local terms energy: -67.466155 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -98.291287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.291287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.291287 (E_RNA) where: Base-Base interactions energy: -43.242 where: short stacking energy: -43.242 Base-Backbone interact. energy: -0.160 local terms energy: -54.889629 where: bonds (distance) C4'-P energy: -10.689 bonds (distance) P-C4' energy: -10.415 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -10.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -120.469118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.469118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.469118 (E_RNA) where: Base-Base interactions energy: -54.392 where: short stacking energy: -54.359 Base-Backbone interact. energy: -0.169 local terms energy: -65.908161 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -14.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -100.718183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.718183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.718183 (E_RNA) where: Base-Base interactions energy: -45.205 where: short stacking energy: -45.205 Base-Backbone interact. energy: -0.139 local terms energy: -55.374268 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -10.492 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -10.447 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: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -91.667230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.667230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.667230 (E_RNA) where: Base-Base interactions energy: -33.453 where: short stacking energy: -32.261 Base-Backbone interact. energy: -0.019 local terms energy: -58.195029 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -6.449 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: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -99.169944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.169944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.169944 (E_RNA) where: Base-Base interactions energy: -39.438 where: short stacking energy: -39.438 Base-Backbone interact. energy: -0.000 local terms energy: -59.731755 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -9.828 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: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -80.433956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.433956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.433956 (E_RNA) where: Base-Base interactions energy: -28.014 where: short stacking energy: -28.014 Base-Backbone interact. energy: -0.185 local terms energy: -52.234862 where: bonds (distance) C4'-P energy: -8.731 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -12.483 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -7.907 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: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -78.889420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.889420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.889420 (E_RNA) where: Base-Base interactions energy: -23.521 where: short stacking energy: -22.524 Base-Backbone interact. energy: -0.120 local terms energy: -55.248879 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -9.928 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: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -66.028542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.028542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.028542 (E_RNA) where: Base-Base interactions energy: -22.406 where: short stacking energy: -22.406 Base-Backbone interact. energy: 0.523 local terms energy: -44.145768 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -10.317 flat angles C4'-P-C4' energy: -8.826 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -2.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -135.881309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.881309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.881309 (E_RNA) where: Base-Base interactions energy: -65.891 where: short stacking energy: -65.891 Base-Backbone interact. energy: -0.087 local terms energy: -69.902677 where: bonds (distance) C4'-P energy: -11.272 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -18.544 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: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -117.198095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.198095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.198095 (E_RNA) where: Base-Base interactions energy: -53.007 where: short stacking energy: -53.007 Base-Backbone interact. energy: -0.073 local terms energy: -64.118739 where: bonds (distance) C4'-P energy: -10.068 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -13.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -104.032901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.032901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.032901 (E_RNA) where: Base-Base interactions energy: -45.270 where: short stacking energy: -45.270 Base-Backbone interact. energy: -0.062 local terms energy: -58.700348 where: bonds (distance) C4'-P energy: -11.012 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -9.976 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: 170 Temperature: 1.050000 Total energy: -106.559911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.559911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.559911 (E_RNA) where: Base-Base interactions energy: -46.779 where: short stacking energy: -38.821 Base-Backbone interact. energy: -0.012 local terms energy: -59.768880 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -10.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -85.740913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.740913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.740913 (E_RNA) where: Base-Base interactions energy: -34.892 where: short stacking energy: -25.214 Base-Backbone interact. energy: -0.257 local terms energy: -50.591920 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -8.877 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -9.631 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: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -81.976634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.976634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.976634 (E_RNA) where: Base-Base interactions energy: -24.177 where: short stacking energy: -24.177 Base-Backbone interact. energy: -0.158 local terms energy: -57.642327 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -12.198 flat angles P-C4'-P energy: -10.227 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: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -77.242083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.242083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.242083 (E_RNA) where: Base-Base interactions energy: -26.640 where: short stacking energy: -25.563 Base-Backbone interact. energy: -0.046 local terms energy: -50.556858 where: bonds (distance) C4'-P energy: -10.374 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -10.556 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -7.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -71.747976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.747976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.747976 (E_RNA) where: Base-Base interactions energy: -30.756 where: short stacking energy: -22.047 Base-Backbone interact. energy: -0.429 local terms energy: -40.563107 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -5.357 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: 3.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -75.467576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.467576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.467576 (E_RNA) where: Base-Base interactions energy: -23.388 where: short stacking energy: -23.388 Base-Backbone interact. energy: -0.007 local terms energy: -52.072370 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -2.859 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: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -70.462753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.462753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.462753 (E_RNA) where: Base-Base interactions energy: -16.862 where: short stacking energy: -15.670 Base-Backbone interact. energy: -0.143 local terms energy: -53.457901 where: bonds (distance) C4'-P energy: -11.310 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -6.938 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: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -133.837392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.837392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.837392 (E_RNA) where: Base-Base interactions energy: -72.150 where: short stacking energy: -52.176 Base-Backbone interact. energy: -0.028 local terms energy: -61.659123 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -11.140 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -117.203213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.203213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.203213 (E_RNA) where: Base-Base interactions energy: -53.312 where: short stacking energy: -51.645 Base-Backbone interact. energy: -0.106 local terms energy: -63.784578 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -12.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -98.283846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.283846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.283846 (E_RNA) where: Base-Base interactions energy: -38.333 where: short stacking energy: -36.945 Base-Backbone interact. energy: -0.165 local terms energy: -59.785419 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -4.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -93.635277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.635277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.635277 (E_RNA) where: Base-Base interactions energy: -35.381 where: short stacking energy: -33.633 Base-Backbone interact. energy: -0.030 local terms energy: -58.224212 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -9.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -99.773448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.773448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.773448 (E_RNA) where: Base-Base interactions energy: -40.994 where: short stacking energy: -40.994 Base-Backbone interact. energy: -0.009 local terms energy: -58.769913 where: bonds (distance) C4'-P energy: -8.464 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -10.536 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: 171 Temperature: 1.150000 Total energy: -90.095931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.095931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.095931 (E_RNA) where: Base-Base interactions energy: -34.459 where: short stacking energy: -34.459 Base-Backbone interact. energy: 0.332 local terms energy: -55.968244 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -8.658 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: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -79.334885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.334885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.334885 (E_RNA) where: Base-Base interactions energy: -26.177 where: short stacking energy: -26.332 Base-Backbone interact. energy: -0.106 local terms energy: -53.052202 where: bonds (distance) C4'-P energy: -10.594 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -2.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -82.394531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.394531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.394531 (E_RNA) where: Base-Base interactions energy: -27.719 where: short stacking energy: -27.719 Base-Backbone interact. energy: -0.184 local terms energy: -54.490900 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -5.237 tors. eta vs tors. theta energy: -9.194 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: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -64.822653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.822653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.822653 (E_RNA) where: Base-Base interactions energy: -19.440 where: short stacking energy: -18.915 Base-Backbone interact. energy: 0.213 local terms energy: -45.595731 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -9.626 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -0.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -85.424310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.424310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.424310 (E_RNA) where: Base-Base interactions energy: -35.211 where: short stacking energy: -33.044 Base-Backbone interact. energy: -0.064 local terms energy: -50.149198 where: bonds (distance) C4'-P energy: -9.274 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -9.837 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -7.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -131.256015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.256015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.256015 (E_RNA) where: Base-Base interactions energy: -63.055 where: short stacking energy: -47.487 Base-Backbone interact. energy: 0.551 local terms energy: -68.752284 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -12.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -110.080742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.080742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.080742 (E_RNA) where: Base-Base interactions energy: -46.816 where: short stacking energy: -46.816 Base-Backbone interact. energy: 0.576 local terms energy: -63.841328 where: bonds (distance) C4'-P energy: -8.788 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -12.738 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: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -116.640336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.640336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.640336 (E_RNA) where: Base-Base interactions energy: -45.644 where: short stacking energy: -44.560 Base-Backbone interact. energy: -0.231 local terms energy: -70.765687 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -12.447 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: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -97.490354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.490354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.490354 (E_RNA) where: Base-Base interactions energy: -33.894 where: short stacking energy: -30.948 Base-Backbone interact. energy: -0.202 local terms energy: -63.393985 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -11.635 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: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -105.155008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.155008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.155008 (E_RNA) where: Base-Base interactions energy: -37.544 where: short stacking energy: -37.544 Base-Backbone interact. energy: -0.060 local terms energy: -67.550264 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -9.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -78.224497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.224497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.224497 (E_RNA) where: Base-Base interactions energy: -29.580 where: short stacking energy: -29.580 Base-Backbone interact. energy: 0.718 local terms energy: -49.362853 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -8.462 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -71.823141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.823141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.823141 (E_RNA) where: Base-Base interactions energy: -22.881 where: short stacking energy: -22.881 Base-Backbone interact. energy: -0.317 local terms energy: -48.625450 where: bonds (distance) C4'-P energy: -9.000 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -7.450 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -84.495046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.495046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.495046 (E_RNA) where: Base-Base interactions energy: -31.684 where: short stacking energy: -31.684 Base-Backbone interact. energy: -0.046 local terms energy: -52.764481 where: bonds (distance) C4'-P energy: -10.648 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -7.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -77.038646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.038646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.038646 (E_RNA) where: Base-Base interactions energy: -32.880 where: short stacking energy: -32.880 Base-Backbone interact. energy: -0.117 local terms energy: -44.041673 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -8.074 flat angles C4'-P-C4' energy: -6.910 flat angles P-C4'-P energy: -4.565 tors. eta vs tors. theta energy: -8.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -64.499716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.499716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.499716 (E_RNA) where: Base-Base interactions energy: -20.569 where: short stacking energy: -13.638 Base-Backbone interact. energy: -0.140 local terms energy: -43.789905 where: bonds (distance) C4'-P energy: -11.018 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -7.055 tors. eta vs tors. theta energy: 1.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -131.792196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.792196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.792196 (E_RNA) where: Base-Base interactions energy: -62.077 where: short stacking energy: -48.920 Base-Backbone interact. energy: -0.095 local terms energy: -69.619912 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -11.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -109.755259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.755259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.755259 (E_RNA) where: Base-Base interactions energy: -48.760 where: short stacking energy: -48.760 Base-Backbone interact. energy: -0.050 local terms energy: -60.946121 where: bonds (distance) C4'-P energy: -11.062 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -107.243812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.243812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.243812 (E_RNA) where: Base-Base interactions energy: -43.654 where: short stacking energy: -39.393 Base-Backbone interact. energy: -0.011 local terms energy: -63.578238 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -12.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -102.432414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.432414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.432414 (E_RNA) where: Base-Base interactions energy: -44.138 where: short stacking energy: -44.138 Base-Backbone interact. energy: -0.227 local terms energy: -58.067225 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -9.715 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -83.847237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.847237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.847237 (E_RNA) where: Base-Base interactions energy: -35.788 where: short stacking energy: -27.167 Base-Backbone interact. energy: -0.189 local terms energy: -47.869805 where: bonds (distance) C4'-P energy: -12.212 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: 0.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -82.522845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.522845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.522845 (E_RNA) where: Base-Base interactions energy: -28.982 where: short stacking energy: -23.477 Base-Backbone interact. energy: -0.242 local terms energy: -53.298246 where: bonds (distance) C4'-P energy: -11.483 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -85.564127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.564127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.564127 (E_RNA) where: Base-Base interactions energy: -32.005 where: short stacking energy: -31.690 Base-Backbone interact. energy: -0.121 local terms energy: -53.438056 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -11.451 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -6.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -78.544484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.544484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.544484 (E_RNA) where: Base-Base interactions energy: -24.675 where: short stacking energy: -24.675 Base-Backbone interact. energy: 0.978 local terms energy: -54.848380 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -8.947 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: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -80.356529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.356529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.356529 (E_RNA) where: Base-Base interactions energy: -27.996 where: short stacking energy: -27.996 Base-Backbone interact. energy: -0.067 local terms energy: -52.293290 where: bonds (distance) C4'-P energy: -9.513 bonds (distance) P-C4' energy: -11.782 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -7.743 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: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -67.356182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.356182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.356182 (E_RNA) where: Base-Base interactions energy: -20.727 where: short stacking energy: -20.646 Base-Backbone interact. energy: -0.174 local terms energy: -46.455025 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -11.044 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -0.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -141.828471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.828471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.828471 (E_RNA) where: Base-Base interactions energy: -70.979 where: short stacking energy: -52.306 Base-Backbone interact. energy: -0.002 local terms energy: -70.847442 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -14.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -110.922292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.922292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.922292 (E_RNA) where: Base-Base interactions energy: -48.638 where: short stacking energy: -43.707 Base-Backbone interact. energy: -0.092 local terms energy: -62.191518 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -11.384 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -101.768447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.768447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.768447 (E_RNA) where: Base-Base interactions energy: -39.259 where: short stacking energy: -39.259 Base-Backbone interact. energy: -0.101 local terms energy: -62.408124 where: bonds (distance) C4'-P energy: -11.508 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -11.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -99.699792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.699792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.699792 (E_RNA) where: Base-Base interactions energy: -40.748 where: short stacking energy: -26.980 Base-Backbone interact. energy: -0.088 local terms energy: -58.862861 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -12.074 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -4.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -99.262682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.262682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.262682 (E_RNA) where: Base-Base interactions energy: -42.036 where: short stacking energy: -42.036 Base-Backbone interact. energy: -1.017 local terms energy: -56.210237 where: bonds (distance) C4'-P energy: -6.898 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -87.726422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.726422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.726422 (E_RNA) where: Base-Base interactions energy: -33.387 where: short stacking energy: -24.731 Base-Backbone interact. energy: -0.216 local terms energy: -54.123213 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -8.020 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: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -78.893734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.893734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.893734 (E_RNA) where: Base-Base interactions energy: -25.100 where: short stacking energy: -25.100 Base-Backbone interact. energy: -0.140 local terms energy: -53.652879 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -9.502 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -6.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -81.694020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.694020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.694020 (E_RNA) where: Base-Base interactions energy: -26.746 where: short stacking energy: -27.620 Base-Backbone interact. energy: -0.063 local terms energy: -54.885206 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -6.466 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -7.498 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: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -83.240918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.240918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.240918 (E_RNA) where: Base-Base interactions energy: -30.200 where: short stacking energy: -30.200 Base-Backbone interact. energy: -0.172 local terms energy: -52.869210 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -9.831 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -7.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -66.738633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.738633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.738633 (E_RNA) where: Base-Base interactions energy: -18.842 where: short stacking energy: -18.942 Base-Backbone interact. energy: -0.507 local terms energy: -47.388755 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -11.246 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -0.796 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: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -114.206563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.206563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.206563 (E_RNA) where: Base-Base interactions energy: -48.065 where: short stacking energy: -36.037 Base-Backbone interact. energy: -0.216 local terms energy: -65.925581 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -12.803 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: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -111.553752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.553752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.553752 (E_RNA) where: Base-Base interactions energy: -45.471 where: short stacking energy: -45.471 Base-Backbone interact. energy: -0.076 local terms energy: -66.005911 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -11.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -106.851255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.851255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.851255 (E_RNA) where: Base-Base interactions energy: -49.755 where: short stacking energy: -39.242 Base-Backbone interact. energy: -0.452 local terms energy: -56.644593 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -8.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -110.979506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.979506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.979506 (E_RNA) where: Base-Base interactions energy: -44.836 where: short stacking energy: -44.733 Base-Backbone interact. energy: 0.664 local terms energy: -66.807617 where: bonds (distance) C4'-P energy: -11.363 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -16.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -94.522416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.522416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.522416 (E_RNA) where: Base-Base interactions energy: -41.639 where: short stacking energy: -40.560 Base-Backbone interact. energy: -0.875 local terms energy: -52.007914 where: bonds (distance) C4'-P energy: -8.468 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -77.640985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.640985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.640985 (E_RNA) where: Base-Base interactions energy: -26.172 where: short stacking energy: -20.512 Base-Backbone interact. energy: -0.981 local terms energy: -50.487958 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -11.542 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -4.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -95.912630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.912630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.912630 (E_RNA) where: Base-Base interactions energy: -35.124 where: short stacking energy: -31.498 Base-Backbone interact. energy: -0.092 local terms energy: -60.696894 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -7.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -76.208231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.208231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.208231 (E_RNA) where: Base-Base interactions energy: -28.072 where: short stacking energy: -28.072 Base-Backbone interact. energy: -0.199 local terms energy: -47.936312 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -10.263 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -73.749156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.749156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.749156 (E_RNA) where: Base-Base interactions energy: -23.022 where: short stacking energy: -22.801 Base-Backbone interact. energy: -0.426 local terms energy: -50.301313 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -8.984 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -3.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -73.468230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.468230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.468230 (E_RNA) where: Base-Base interactions energy: -27.223 where: short stacking energy: -28.917 Base-Backbone interact. energy: -0.272 local terms energy: -45.973247 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -11.761 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: 1.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -125.017933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.017933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.017933 (E_RNA) where: Base-Base interactions energy: -52.990 where: short stacking energy: -52.990 Base-Backbone interact. energy: -0.072 local terms energy: -71.955487 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -14.140 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: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -109.573480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.573480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.573480 (E_RNA) where: Base-Base interactions energy: -43.181 where: short stacking energy: -43.181 Base-Backbone interact. energy: -0.028 local terms energy: -66.364822 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -12.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -117.305496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.305496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.305496 (E_RNA) where: Base-Base interactions energy: -49.889 where: short stacking energy: -44.722 Base-Backbone interact. energy: -1.186 local terms energy: -66.230558 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -6.930 tors. eta vs tors. theta energy: -13.974 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: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -100.775892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.775892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.775892 (E_RNA) where: Base-Base interactions energy: -47.992 where: short stacking energy: -35.966 Base-Backbone interact. energy: -0.198 local terms energy: -52.585585 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -4.055 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: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -103.302615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.302615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.302615 (E_RNA) where: Base-Base interactions energy: -44.941 where: short stacking energy: -33.036 Base-Backbone interact. energy: -0.249 local terms energy: -58.112654 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -5.615 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -82.216707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.216707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.216707 (E_RNA) where: Base-Base interactions energy: -28.663 where: short stacking energy: -24.564 Base-Backbone interact. energy: -0.461 local terms energy: -53.092290 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -10.469 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -3.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -90.604468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.604468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.604468 (E_RNA) where: Base-Base interactions energy: -42.110 where: short stacking energy: -42.110 Base-Backbone interact. energy: -0.064 local terms energy: -48.430815 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -3.679 tors. eta vs tors. theta energy: -6.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -83.826540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.826540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.826540 (E_RNA) where: Base-Base interactions energy: -30.609 where: short stacking energy: -30.609 Base-Backbone interact. energy: -0.189 local terms energy: -53.028723 where: bonds (distance) C4'-P energy: -8.553 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -11.935 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -9.241 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: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -72.403859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.403859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.403859 (E_RNA) where: Base-Base interactions energy: -24.311 where: short stacking energy: -20.675 Base-Backbone interact. energy: -0.466 local terms energy: -47.626494 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -9.527 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -77.049562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.049562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.049562 (E_RNA) where: Base-Base interactions energy: -28.134 where: short stacking energy: -28.134 Base-Backbone interact. energy: -0.250 local terms energy: -48.665169 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -11.954 flat angles C4'-P-C4' energy: -11.187 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -1.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -132.864228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.864228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.864228 (E_RNA) where: Base-Base interactions energy: -61.061 where: short stacking energy: -57.735 Base-Backbone interact. energy: -0.005 local terms energy: -71.798336 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -16.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -119.310102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.310102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.310102 (E_RNA) where: Base-Base interactions energy: -52.612 where: short stacking energy: -52.612 Base-Backbone interact. energy: -0.445 local terms energy: -66.253463 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -105.784458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.784458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.784458 (E_RNA) where: Base-Base interactions energy: -43.325 where: short stacking energy: -37.071 Base-Backbone interact. energy: -0.309 local terms energy: -62.150066 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -8.519 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: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -88.045981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.045981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.045981 (E_RNA) where: Base-Base interactions energy: -32.383 where: short stacking energy: -32.383 Base-Backbone interact. energy: -0.229 local terms energy: -55.433674 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -8.116 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: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -100.325106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.325106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.325106 (E_RNA) where: Base-Base interactions energy: -37.791 where: short stacking energy: -37.791 Base-Backbone interact. energy: -0.003 local terms energy: -62.531067 where: bonds (distance) C4'-P energy: -11.570 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -9.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -94.609831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.609831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.609831 (E_RNA) where: Base-Base interactions energy: -39.345 where: short stacking energy: -30.499 Base-Backbone interact. energy: -0.113 local terms energy: -55.152677 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -7.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -68.247148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.247148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.247148 (E_RNA) where: Base-Base interactions energy: -18.023 where: short stacking energy: -16.022 Base-Backbone interact. energy: -0.286 local terms energy: -49.937458 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -10.414 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: 1.127 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: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -75.776036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.776036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.776036 (E_RNA) where: Base-Base interactions energy: -20.028 where: short stacking energy: -12.868 Base-Backbone interact. energy: -0.310 local terms energy: -55.437619 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -8.788 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -1.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -70.121143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.121143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.121143 (E_RNA) where: Base-Base interactions energy: -20.957 where: short stacking energy: -20.912 Base-Backbone interact. energy: -0.072 local terms energy: -49.092489 where: bonds (distance) C4'-P energy: -11.334 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -8.682 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -3.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -66.886071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.886071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.886071 (E_RNA) where: Base-Base interactions energy: -13.991 where: short stacking energy: -13.717 Base-Backbone interact. energy: -0.284 local terms energy: -52.610912 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -0.656 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: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -125.066364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.066364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.066364 (E_RNA) where: Base-Base interactions energy: -58.454 where: short stacking energy: -54.438 Base-Backbone interact. energy: -0.157 local terms energy: -66.455405 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -11.685 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -14.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -115.844773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.844773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.844773 (E_RNA) where: Base-Base interactions energy: -50.624 where: short stacking energy: -50.624 Base-Backbone interact. energy: -0.037 local terms energy: -65.183798 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: -16.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -105.977596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.977596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.977596 (E_RNA) where: Base-Base interactions energy: -40.906 where: short stacking energy: -40.906 Base-Backbone interact. energy: -0.420 local terms energy: -64.651630 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -10.798 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: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -107.123007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.123007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.123007 (E_RNA) where: Base-Base interactions energy: -40.702 where: short stacking energy: -42.002 Base-Backbone interact. energy: -0.038 local terms energy: -66.382943 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -13.934 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: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -89.691733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.691733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.691733 (E_RNA) where: Base-Base interactions energy: -32.937 where: short stacking energy: -32.937 Base-Backbone interact. energy: -0.008 local terms energy: -56.746151 where: bonds (distance) C4'-P energy: -11.786 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -8.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -89.733642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.733642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.733642 (E_RNA) where: Base-Base interactions energy: -27.102 where: short stacking energy: -24.824 Base-Backbone interact. energy: -0.083 local terms energy: -62.548500 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -10.370 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -11.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -78.405858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.405858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.405858 (E_RNA) where: Base-Base interactions energy: -34.013 where: short stacking energy: -34.013 Base-Backbone interact. energy: -0.059 local terms energy: -44.333234 where: bonds (distance) C4'-P energy: -10.557 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -8.967 flat angles P-C4'-P energy: -4.345 tors. eta vs tors. theta energy: -5.457 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: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -76.599823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.599823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.599823 (E_RNA) where: Base-Base interactions energy: -29.977 where: short stacking energy: -29.977 Base-Backbone interact. energy: -0.267 local terms energy: -46.355787 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -11.457 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -2.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -71.411538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.411538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.411538 (E_RNA) where: Base-Base interactions energy: -18.750 where: short stacking energy: -18.750 Base-Backbone interact. energy: -0.135 local terms energy: -52.526507 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -1.471 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: 178 Temperature: 1.350000 Total energy: -74.290320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.290320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.290320 (E_RNA) where: Base-Base interactions energy: -25.884 where: short stacking energy: -25.884 Base-Backbone interact. energy: -0.486 local terms energy: -47.919874 where: bonds (distance) C4'-P energy: -11.400 bonds (distance) P-C4' energy: -9.010 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -10.461 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: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -134.812878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.812878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.812878 (E_RNA) where: Base-Base interactions energy: -66.188 where: short stacking energy: -57.964 Base-Backbone interact. energy: -0.001 local terms energy: -68.623842 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -17.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -122.583380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.583380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.583380 (E_RNA) where: Base-Base interactions energy: -60.947 where: short stacking energy: -51.408 Base-Backbone interact. energy: -0.062 local terms energy: -61.574316 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -12.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -92.498540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.498540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.498540 (E_RNA) where: Base-Base interactions energy: -34.500 where: short stacking energy: -29.701 Base-Backbone interact. energy: -0.407 local terms energy: -57.590900 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -2.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -96.283185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.283185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.283185 (E_RNA) where: Base-Base interactions energy: -33.187 where: short stacking energy: -31.830 Base-Backbone interact. energy: 0.337 local terms energy: -63.432871 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -8.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -93.582168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.582168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.582168 (E_RNA) where: Base-Base interactions energy: -33.081 where: short stacking energy: -33.081 Base-Backbone interact. energy: -0.001 local terms energy: -60.499319 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -8.313 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -13.375 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: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -78.659575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.659575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.659575 (E_RNA) where: Base-Base interactions energy: -24.386 where: short stacking energy: -21.434 Base-Backbone interact. energy: 0.219 local terms energy: -54.493074 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -11.227 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -2.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -85.460084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.460084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.460084 (E_RNA) where: Base-Base interactions energy: -29.013 where: short stacking energy: -28.758 Base-Backbone interact. energy: -0.002 local terms energy: -56.445740 where: bonds (distance) C4'-P energy: -11.670 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -5.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -86.185529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.185529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.185529 (E_RNA) where: Base-Base interactions energy: -39.691 where: short stacking energy: -38.160 Base-Backbone interact. energy: -0.200 local terms energy: -46.295176 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -11.039 flat angles C4'-P-C4' energy: -9.059 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: -8.771 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: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -72.893632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.893632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.893632 (E_RNA) where: Base-Base interactions energy: -25.131 where: short stacking energy: -25.131 Base-Backbone interact. energy: -0.151 local terms energy: -47.611704 where: bonds (distance) C4'-P energy: -10.939 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -5.297 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: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -66.136380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.136380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.136380 (E_RNA) where: Base-Base interactions energy: -23.051 where: short stacking energy: -23.051 Base-Backbone interact. energy: -0.189 local terms energy: -42.897103 where: bonds (distance) C4'-P energy: -8.838 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: 0.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -131.760484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.760484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.760484 (E_RNA) where: Base-Base interactions energy: -64.472 where: short stacking energy: -54.390 Base-Backbone interact. energy: -0.012 local terms energy: -67.277300 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -15.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -117.652321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.652321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.652321 (E_RNA) where: Base-Base interactions energy: -58.343 where: short stacking energy: -45.575 Base-Backbone interact. energy: -0.082 local terms energy: -59.228144 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -8.528 flat angles P-C4'-P energy: -8.890 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: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -105.647821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.647821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.647821 (E_RNA) where: Base-Base interactions energy: -41.530 where: short stacking energy: -39.067 Base-Backbone interact. energy: -1.122 local terms energy: -62.995538 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -7.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -97.052348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.052348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.052348 (E_RNA) where: Base-Base interactions energy: -46.697 where: short stacking energy: -41.163 Base-Backbone interact. energy: 1.898 local terms energy: -52.253942 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -8.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -105.384220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.384220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.384220 (E_RNA) where: Base-Base interactions energy: -39.151 where: short stacking energy: -39.151 Base-Backbone interact. energy: -0.019 local terms energy: -66.214173 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -15.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -83.691046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.691046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.691046 (E_RNA) where: Base-Base interactions energy: -31.304 where: short stacking energy: -27.877 Base-Backbone interact. energy: -0.187 local terms energy: -52.199658 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -9.970 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -7.496 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: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -75.653827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.653827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.653827 (E_RNA) where: Base-Base interactions energy: -34.005 where: short stacking energy: -23.048 Base-Backbone interact. energy: -0.011 local terms energy: -41.638137 where: bonds (distance) C4'-P energy: -11.421 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -9.258 flat angles P-C4'-P energy: -6.826 tors. eta vs tors. theta energy: 1.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -81.857684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.857684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.857684 (E_RNA) where: Base-Base interactions energy: -32.000 where: short stacking energy: -32.000 Base-Backbone interact. energy: -0.016 local terms energy: -49.841870 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -9.508 flat angles C4'-P-C4' energy: -10.660 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -10.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -71.549022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.549022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.549022 (E_RNA) where: Base-Base interactions energy: -28.068 where: short stacking energy: -28.068 Base-Backbone interact. energy: -0.076 local terms energy: -43.404851 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: 0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -61.202991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.202991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.202991 (E_RNA) where: Base-Base interactions energy: -17.185 where: short stacking energy: -16.462 Base-Backbone interact. energy: -0.221 local terms energy: -43.796342 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -10.318 flat angles P-C4'-P energy: -4.237 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: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -142.249743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.249743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.249743 (E_RNA) where: Base-Base interactions energy: -67.147 where: short stacking energy: -67.147 Base-Backbone interact. energy: -0.002 local terms energy: -75.100554 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -18.646 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: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -127.275372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.275372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.275372 (E_RNA) where: Base-Base interactions energy: -59.957 where: short stacking energy: -59.957 Base-Backbone interact. energy: -0.000 local terms energy: -67.317717 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -6.587 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -93.526810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.526810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.526810 (E_RNA) where: Base-Base interactions energy: -36.049 where: short stacking energy: -36.049 Base-Backbone interact. energy: -0.287 local terms energy: -57.189973 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -10.839 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -4.875 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: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -93.624314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.624314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.624314 (E_RNA) where: Base-Base interactions energy: -36.864 where: short stacking energy: -36.864 Base-Backbone interact. energy: -0.016 local terms energy: -56.744438 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -9.154 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -9.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -97.605327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.605327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.605327 (E_RNA) where: Base-Base interactions energy: -41.574 where: short stacking energy: -41.574 Base-Backbone interact. energy: -0.001 local terms energy: -56.030509 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -88.774326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.774326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.774326 (E_RNA) where: Base-Base interactions energy: -32.369 where: short stacking energy: -32.369 Base-Backbone interact. energy: -0.033 local terms energy: -56.372796 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -11.971 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -7.170 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: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -91.071302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.071302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.071302 (E_RNA) where: Base-Base interactions energy: -34.087 where: short stacking energy: -34.087 Base-Backbone interact. energy: -0.046 local terms energy: -56.938757 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -12.181 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -6.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -75.371327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.371327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.371327 (E_RNA) where: Base-Base interactions energy: -27.193 where: short stacking energy: -27.593 Base-Backbone interact. energy: 0.073 local terms energy: -48.250816 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -1.013 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: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -72.266268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.266268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.266268 (E_RNA) where: Base-Base interactions energy: -20.068 where: short stacking energy: -20.068 Base-Backbone interact. energy: -0.093 local terms energy: -52.105778 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -9.969 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -72.407830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.407830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.407830 (E_RNA) where: Base-Base interactions energy: -21.615 where: short stacking energy: -20.142 Base-Backbone interact. energy: -0.115 local terms energy: -50.678225 where: bonds (distance) C4'-P energy: -10.284 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -8.463 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -7.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -121.963784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.963784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.963784 (E_RNA) where: Base-Base interactions energy: -50.652 where: short stacking energy: -48.854 Base-Backbone interact. energy: -0.040 local terms energy: -71.271875 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -11.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -126.858192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.858192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.858192 (E_RNA) where: Base-Base interactions energy: -60.460 where: short stacking energy: -52.869 Base-Backbone interact. energy: -0.005 local terms energy: -66.393404 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -13.595 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: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -100.088685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.088685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.088685 (E_RNA) where: Base-Base interactions energy: -40.769 where: short stacking energy: -40.769 Base-Backbone interact. energy: -0.045 local terms energy: -59.274592 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -12.950 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -10.545 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: 182 Temperature: 1.050000 Total energy: -99.960713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.960713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.960713 (E_RNA) where: Base-Base interactions energy: -39.406 where: short stacking energy: -36.059 Base-Backbone interact. energy: -0.120 local terms energy: -60.434753 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -11.525 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -9.754 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: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -92.656735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.656735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.656735 (E_RNA) where: Base-Base interactions energy: -36.701 where: short stacking energy: -36.701 Base-Backbone interact. energy: -0.022 local terms energy: -55.933764 where: bonds (distance) C4'-P energy: -10.407 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -4.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -91.888818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.888818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.888818 (E_RNA) where: Base-Base interactions energy: -34.661 where: short stacking energy: -34.661 Base-Backbone interact. energy: -0.357 local terms energy: -56.870764 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -83.343486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.343486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.343486 (E_RNA) where: Base-Base interactions energy: -30.734 where: short stacking energy: -30.734 Base-Backbone interact. energy: -0.049 local terms energy: -52.560330 where: bonds (distance) C4'-P energy: -9.427 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -3.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -86.610812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.610812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.610812 (E_RNA) where: Base-Base interactions energy: -32.287 where: short stacking energy: -32.287 Base-Backbone interact. energy: 0.856 local terms energy: -55.179670 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -12.446 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -6.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -76.651885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.651885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.651885 (E_RNA) where: Base-Base interactions energy: -23.717 where: short stacking energy: -23.685 Base-Backbone interact. energy: -0.246 local terms energy: -52.688766 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -5.269 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: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -71.890503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.890503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.890503 (E_RNA) where: Base-Base interactions energy: -18.640 where: short stacking energy: -18.187 Base-Backbone interact. energy: -0.831 local terms energy: -52.418707 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -11.994 flat angles C4'-P-C4' energy: -11.847 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -4.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -110.616007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.616007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.616007 (E_RNA) where: Base-Base interactions energy: -47.138 where: short stacking energy: -46.985 Base-Backbone interact. energy: -0.003 local terms energy: -63.474723 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -11.948 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -13.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -106.646302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.646302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.646302 (E_RNA) where: Base-Base interactions energy: -43.664 where: short stacking energy: -43.664 Base-Backbone interact. energy: -0.009 local terms energy: -62.973263 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -10.463 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -14.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -100.237354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.237354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.237354 (E_RNA) where: Base-Base interactions energy: -41.434 where: short stacking energy: -41.434 Base-Backbone interact. energy: -0.002 local terms energy: -58.800904 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -9.636 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -13.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -131.375262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.375262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.375262 (E_RNA) where: Base-Base interactions energy: -63.245 where: short stacking energy: -63.245 Base-Backbone interact. energy: -0.000 local terms energy: -68.129724 where: bonds (distance) C4'-P energy: -10.160 bonds (distance) P-C4' energy: -10.967 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -19.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -86.033652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.033652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.033652 (E_RNA) where: Base-Base interactions energy: -34.811 where: short stacking energy: -21.621 Base-Backbone interact. energy: -0.566 local terms energy: -50.656115 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -10.452 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -0.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -72.918753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.918753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.918753 (E_RNA) where: Base-Base interactions energy: -24.122 where: short stacking energy: -24.122 Base-Backbone interact. energy: -0.167 local terms energy: -48.629515 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -9.258 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -3.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -85.193092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.193092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.193092 (E_RNA) where: Base-Base interactions energy: -34.303 where: short stacking energy: -34.303 Base-Backbone interact. energy: -0.148 local terms energy: -50.742635 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -4.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -78.500560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.500560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.500560 (E_RNA) where: Base-Base interactions energy: -25.955 where: short stacking energy: -25.955 Base-Backbone interact. energy: -0.218 local terms energy: -52.327243 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -9.548 flat angles P-C4'-P energy: -9.475 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: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -76.277197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.277197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.277197 (E_RNA) where: Base-Base interactions energy: -28.649 where: short stacking energy: -28.649 Base-Backbone interact. energy: -0.029 local terms energy: -47.599165 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -8.783 flat angles P-C4'-P energy: -10.012 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: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -74.566160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.566160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.566160 (E_RNA) where: Base-Base interactions energy: -27.515 where: short stacking energy: -27.515 Base-Backbone interact. energy: -0.747 local terms energy: -46.303861 where: bonds (distance) C4'-P energy: -11.331 bonds (distance) P-C4' energy: -11.590 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -3.560 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: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -138.217861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.217861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.217861 (E_RNA) where: Base-Base interactions energy: -59.806 where: short stacking energy: -59.806 Base-Backbone interact. energy: -0.000 local terms energy: -78.411589 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -19.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -118.407367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.407367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.407367 (E_RNA) where: Base-Base interactions energy: -47.900 where: short stacking energy: -47.900 Base-Backbone interact. energy: -0.008 local terms energy: -70.499105 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -14.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -132.067553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.067553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.067553 (E_RNA) where: Base-Base interactions energy: -61.745 where: short stacking energy: -61.745 Base-Backbone interact. energy: -0.001 local terms energy: -70.321909 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -90.623597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.623597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.623597 (E_RNA) where: Base-Base interactions energy: -34.233 where: short stacking energy: -34.233 Base-Backbone interact. energy: -0.045 local terms energy: -56.345602 where: bonds (distance) C4'-P energy: -4.827 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -10.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -97.292948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.292948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.292948 (E_RNA) where: Base-Base interactions energy: -45.845 where: short stacking energy: -33.904 Base-Backbone interact. energy: -0.800 local terms energy: -50.647578 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -4.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -85.316450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.316450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.316450 (E_RNA) where: Base-Base interactions energy: -25.739 where: short stacking energy: -25.739 Base-Backbone interact. energy: -0.158 local terms energy: -59.418903 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -6.847 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: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -75.794792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.794792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.794792 (E_RNA) where: Base-Base interactions energy: -23.304 where: short stacking energy: -21.548 Base-Backbone interact. energy: -0.061 local terms energy: -52.429871 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -9.898 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -73.803449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.803449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.803449 (E_RNA) where: Base-Base interactions energy: -31.781 where: short stacking energy: -31.781 Base-Backbone interact. energy: -0.027 local terms energy: -41.995833 where: bonds (distance) C4'-P energy: -10.656 bonds (distance) P-C4' energy: -10.452 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -0.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -75.780675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.780675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.780675 (E_RNA) where: Base-Base interactions energy: -22.050 where: short stacking energy: -22.050 Base-Backbone interact. energy: -0.279 local terms energy: -53.451621 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -2.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -70.582527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.582527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.582527 (E_RNA) where: Base-Base interactions energy: -23.520 where: short stacking energy: -23.520 Base-Backbone interact. energy: 0.750 local terms energy: -47.813122 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -5.642 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -113.890157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.890157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.890157 (E_RNA) where: Base-Base interactions energy: -52.022 where: short stacking energy: -52.022 Base-Backbone interact. energy: -0.268 local terms energy: -61.600211 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -12.467 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -10.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -104.917751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.917751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.917751 (E_RNA) where: Base-Base interactions energy: -46.526 where: short stacking energy: -46.526 Base-Backbone interact. energy: -0.096 local terms energy: -58.295692 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -10.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -99.235327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.235327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.235327 (E_RNA) where: Base-Base interactions energy: -37.387 where: short stacking energy: -37.387 Base-Backbone interact. energy: -0.092 local terms energy: -61.755416 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -104.198602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.198602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.198602 (E_RNA) where: Base-Base interactions energy: -45.469 where: short stacking energy: -34.905 Base-Backbone interact. energy: -0.395 local terms energy: -58.334575 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -6.907 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: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -89.555818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.555818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.555818 (E_RNA) where: Base-Base interactions energy: -39.956 where: short stacking energy: -32.298 Base-Backbone interact. energy: -0.042 local terms energy: -49.558240 where: bonds (distance) C4'-P energy: -7.044 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -84.876963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.876963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.876963 (E_RNA) where: Base-Base interactions energy: -32.245 where: short stacking energy: -27.849 Base-Backbone interact. energy: -0.039 local terms energy: -52.592592 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -12.030 flat angles C4'-P-C4' energy: -11.073 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -75.272117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.272117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.272117 (E_RNA) where: Base-Base interactions energy: -24.997 where: short stacking energy: -21.710 Base-Backbone interact. energy: -0.011 local terms energy: -50.263771 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -9.088 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -0.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -72.985576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.985576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.985576 (E_RNA) where: Base-Base interactions energy: -28.828 where: short stacking energy: -26.910 Base-Backbone interact. energy: -0.332 local terms energy: -43.824764 where: bonds (distance) C4'-P energy: -10.895 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -9.558 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -2.211 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: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -65.339265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.339265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.339265 (E_RNA) where: Base-Base interactions energy: -17.305 where: short stacking energy: -16.227 Base-Backbone interact. energy: -0.064 local terms energy: -47.970347 where: bonds (distance) C4'-P energy: -10.507 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: 3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -73.325109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.325109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.325109 (E_RNA) where: Base-Base interactions energy: -21.094 where: short stacking energy: -21.094 Base-Backbone interact. energy: 1.051 local terms energy: -53.282686 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -11.199 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -5.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -121.384988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.384988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.384988 (E_RNA) where: Base-Base interactions energy: -52.657 where: short stacking energy: -45.416 Base-Backbone interact. energy: -0.049 local terms energy: -68.679576 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -12.926 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -12.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -122.403272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.403272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.403272 (E_RNA) where: Base-Base interactions energy: -53.300 where: short stacking energy: -53.300 Base-Backbone interact. energy: -0.060 local terms energy: -69.043082 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -15.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -112.408831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.408831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.408831 (E_RNA) where: Base-Base interactions energy: -49.878 where: short stacking energy: -49.878 Base-Backbone interact. energy: -0.859 local terms energy: -61.672185 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -7.079 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: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -99.573032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.573032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.573032 (E_RNA) where: Base-Base interactions energy: -44.309 where: short stacking energy: -42.744 Base-Backbone interact. energy: -0.065 local terms energy: -55.198905 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -8.794 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -10.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -95.039930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.039930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.039930 (E_RNA) where: Base-Base interactions energy: -32.635 where: short stacking energy: -31.779 Base-Backbone interact. energy: -0.008 local terms energy: -62.397350 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: -12.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -97.474272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.474272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.474272 (E_RNA) where: Base-Base interactions energy: -38.750 where: short stacking energy: -37.607 Base-Backbone interact. energy: -0.146 local terms energy: -58.578093 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -10.036 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: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -90.424472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.424472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.424472 (E_RNA) where: Base-Base interactions energy: -35.112 where: short stacking energy: -35.112 Base-Backbone interact. energy: -0.045 local terms energy: -55.266555 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -3.966 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: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -85.813047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.813047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.813047 (E_RNA) where: Base-Base interactions energy: -27.713 where: short stacking energy: -27.713 Base-Backbone interact. energy: -0.226 local terms energy: -57.874641 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -6.415 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: 186 Temperature: 1.300000 Total energy: -75.373801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.373801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.373801 (E_RNA) where: Base-Base interactions energy: -19.343 where: short stacking energy: -20.143 Base-Backbone interact. energy: -2.038 local terms energy: -53.992191 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -11.783 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -1.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -73.167583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.167583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.167583 (E_RNA) where: Base-Base interactions energy: -23.027 where: short stacking energy: -22.809 Base-Backbone interact. energy: 0.853 local terms energy: -50.993307 where: bonds (distance) C4'-P energy: -10.469 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -124.464943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.464943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.464943 (E_RNA) where: Base-Base interactions energy: -52.428 where: short stacking energy: -52.124 Base-Backbone interact. energy: -0.001 local terms energy: -72.036414 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -15.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -122.891455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.891455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.891455 (E_RNA) where: Base-Base interactions energy: -54.743 where: short stacking energy: -54.743 Base-Backbone interact. energy: 0.590 local terms energy: -68.738880 where: bonds (distance) C4'-P energy: -10.141 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -9.403 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: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -111.926015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.926015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.926015 (E_RNA) where: Base-Base interactions energy: -48.472 where: short stacking energy: -48.472 Base-Backbone interact. energy: -0.004 local terms energy: -63.450109 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -10.614 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -17.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -100.003584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.003584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.003584 (E_RNA) where: Base-Base interactions energy: -39.355 where: short stacking energy: -39.355 Base-Backbone interact. energy: 0.025 local terms energy: -60.674180 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -6.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -96.979019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.979019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.979019 (E_RNA) where: Base-Base interactions energy: -39.535 where: short stacking energy: -39.535 Base-Backbone interact. energy: -0.017 local terms energy: -57.427814 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -7.864 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: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -89.532036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.532036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.532036 (E_RNA) where: Base-Base interactions energy: -34.001 where: short stacking energy: -29.983 Base-Backbone interact. energy: -0.534 local terms energy: -54.997752 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -12.285 flat angles C4'-P-C4' energy: -10.863 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -8.806 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: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -76.724780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.724780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.724780 (E_RNA) where: Base-Base interactions energy: -23.928 where: short stacking energy: -23.928 Base-Backbone interact. energy: -0.151 local terms energy: -52.645752 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -7.383 flat angles P-C4'-P energy: -10.234 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: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -72.169429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.169429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.169429 (E_RNA) where: Base-Base interactions energy: -29.026 where: short stacking energy: -25.731 Base-Backbone interact. energy: -0.124 local terms energy: -43.019505 where: bonds (distance) C4'-P energy: -7.435 bonds (distance) P-C4' energy: -8.697 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -1.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -73.121632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.121632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.121632 (E_RNA) where: Base-Base interactions energy: -26.266 where: short stacking energy: -26.366 Base-Backbone interact. energy: -0.935 local terms energy: -45.920601 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -10.130 flat angles P-C4'-P energy: -8.285 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: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -73.545540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.545540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.545540 (E_RNA) where: Base-Base interactions energy: -20.445 where: short stacking energy: -18.764 Base-Backbone interact. energy: -0.074 local terms energy: -53.026112 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -9.508 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -3.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -116.888336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.888336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.888336 (E_RNA) where: Base-Base interactions energy: -54.563 where: short stacking energy: -49.999 Base-Backbone interact. energy: 0.771 local terms energy: -63.097210 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -6.138 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: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -118.034432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.034432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.034432 (E_RNA) where: Base-Base interactions energy: -52.834 where: short stacking energy: -52.834 Base-Backbone interact. energy: -0.001 local terms energy: -65.198936 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -16.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -112.354470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.354470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.354470 (E_RNA) where: Base-Base interactions energy: -52.642 where: short stacking energy: -52.642 Base-Backbone interact. energy: 0.080 local terms energy: -59.791733 where: bonds (distance) C4'-P energy: -9.021 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -11.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -105.610375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.610375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.610375 (E_RNA) where: Base-Base interactions energy: -41.414 where: short stacking energy: -41.414 Base-Backbone interact. energy: -0.006 local terms energy: -64.190768 where: bonds (distance) C4'-P energy: -12.129 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -89.353439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.353439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.353439 (E_RNA) where: Base-Base interactions energy: -33.883 where: short stacking energy: -33.883 Base-Backbone interact. energy: -0.105 local terms energy: -55.366165 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -8.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -78.695890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.695890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.695890 (E_RNA) where: Base-Base interactions energy: -27.535 where: short stacking energy: -22.853 Base-Backbone interact. energy: -0.141 local terms energy: -51.019692 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: -2.982 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: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -79.987152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.987152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.987152 (E_RNA) where: Base-Base interactions energy: -30.954 where: short stacking energy: -30.954 Base-Backbone interact. energy: -0.182 local terms energy: -48.851218 where: bonds (distance) C4'-P energy: -11.020 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: 0.109 tors. eta vs tors. theta energy: -8.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -77.719127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.719127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.719127 (E_RNA) where: Base-Base interactions energy: -25.025 where: short stacking energy: -25.025 Base-Backbone interact. energy: -0.364 local terms energy: -52.330822 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -12.033 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -3.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -81.747922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.747922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.747922 (E_RNA) where: Base-Base interactions energy: -26.677 where: short stacking energy: -26.677 Base-Backbone interact. energy: 1.942 local terms energy: -57.012096 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -10.528 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -4.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -76.291173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.291173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.291173 (E_RNA) where: Base-Base interactions energy: -27.142 where: short stacking energy: -27.142 Base-Backbone interact. energy: -0.353 local terms energy: -48.796868 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -10.737 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -0.370 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: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -117.950044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.950044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.950044 (E_RNA) where: Base-Base interactions energy: -57.302 where: short stacking energy: -43.989 Base-Backbone interact. energy: -0.063 local terms energy: -60.584923 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -11.488 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -8.613 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: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -123.191633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.191633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.191633 (E_RNA) where: Base-Base interactions energy: -51.687 where: short stacking energy: -51.146 Base-Backbone interact. energy: -1.054 local terms energy: -70.450787 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -15.831 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: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -112.068358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.068358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.068358 (E_RNA) where: Base-Base interactions energy: -49.582 where: short stacking energy: -49.582 Base-Backbone interact. energy: -0.070 local terms energy: -62.416588 where: bonds (distance) C4'-P energy: -11.322 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -96.234909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.234909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.234909 (E_RNA) where: Base-Base interactions energy: -37.341 where: short stacking energy: -37.341 Base-Backbone interact. energy: -0.097 local terms energy: -58.796340 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -11.188 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -7.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -84.772733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.772733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.772733 (E_RNA) where: Base-Base interactions energy: -33.437 where: short stacking energy: -33.437 Base-Backbone interact. energy: -0.085 local terms energy: -51.250878 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -10.564 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -5.637 tors. eta vs tors. theta energy: -7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -93.830409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.830409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.830409 (E_RNA) where: Base-Base interactions energy: -42.977 where: short stacking energy: -42.977 Base-Backbone interact. energy: -0.057 local terms energy: -50.795479 where: bonds (distance) C4'-P energy: -9.992 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -6.611 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -9.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -73.205609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.205609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.205609 (E_RNA) where: Base-Base interactions energy: -22.528 where: short stacking energy: -22.528 Base-Backbone interact. energy: -0.391 local terms energy: -50.287029 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: 0.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -75.890607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.890607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.890607 (E_RNA) where: Base-Base interactions energy: -25.651 where: short stacking energy: -23.678 Base-Backbone interact. energy: -0.091 local terms energy: -50.148703 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -5.026 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: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -76.146272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.146272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.146272 (E_RNA) where: Base-Base interactions energy: -27.385 where: short stacking energy: -27.385 Base-Backbone interact. energy: -0.054 local terms energy: -48.707606 where: bonds (distance) C4'-P energy: -9.752 bonds (distance) P-C4' energy: -12.044 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -9.087 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: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -63.585564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.585564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.585564 (E_RNA) where: Base-Base interactions energy: -18.338 where: short stacking energy: -10.691 Base-Backbone interact. energy: -0.832 local terms energy: -44.415136 where: bonds (distance) C4'-P energy: -11.766 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -7.174 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: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -133.496150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.496150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.496150 (E_RNA) where: Base-Base interactions energy: -58.007 where: short stacking energy: -57.809 Base-Backbone interact. energy: -0.161 local terms energy: -75.327344 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -125.696942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.696942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.696942 (E_RNA) where: Base-Base interactions energy: -52.688 where: short stacking energy: -52.688 Base-Backbone interact. energy: -0.013 local terms energy: -72.996276 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -10.479 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: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -96.351111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.351111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.351111 (E_RNA) where: Base-Base interactions energy: -36.457 where: short stacking energy: -36.457 Base-Backbone interact. energy: -0.567 local terms energy: -59.327386 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -10.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -109.490478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.490478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.490478 (E_RNA) where: Base-Base interactions energy: -46.401 where: short stacking energy: -46.130 Base-Backbone interact. energy: -0.334 local terms energy: -62.754773 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -12.170 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: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -97.458320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.458320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.458320 (E_RNA) where: Base-Base interactions energy: -43.237 where: short stacking energy: -39.565 Base-Backbone interact. energy: -0.071 local terms energy: -54.150297 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -5.552 tors. eta vs tors. theta energy: -6.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -76.336803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.336803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.336803 (E_RNA) where: Base-Base interactions energy: -31.019 where: short stacking energy: -24.192 Base-Backbone interact. energy: -0.201 local terms energy: -45.116076 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -10.267 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -0.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -76.812981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.812981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.812981 (E_RNA) where: Base-Base interactions energy: -28.548 where: short stacking energy: -20.993 Base-Backbone interact. energy: 0.697 local terms energy: -48.962329 where: bonds (distance) C4'-P energy: -11.219 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -10.804 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -1.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -72.785261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.785261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.785261 (E_RNA) where: Base-Base interactions energy: -20.357 where: short stacking energy: -20.357 Base-Backbone interact. energy: -0.152 local terms energy: -52.275526 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -3.153 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: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -74.140538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.140538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.140538 (E_RNA) where: Base-Base interactions energy: -25.745 where: short stacking energy: -26.245 Base-Backbone interact. energy: 2.720 local terms energy: -51.115020 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -10.479 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -5.059 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: 190 Temperature: 1.350000 Total energy: -66.165150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.165150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.165150 (E_RNA) where: Base-Base interactions energy: -18.597 where: short stacking energy: -13.189 Base-Backbone interact. energy: -0.109 local terms energy: -47.459740 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -11.244 flat angles C4'-P-C4' energy: -9.798 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -1.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -123.855003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.855003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.855003 (E_RNA) where: Base-Base interactions energy: -59.194 where: short stacking energy: -49.784 Base-Backbone interact. energy: -1.698 local terms energy: -62.963454 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -9.561 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: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -120.233072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.233072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.233072 (E_RNA) where: Base-Base interactions energy: -54.984 where: short stacking energy: -38.601 Base-Backbone interact. energy: -0.046 local terms energy: -65.203375 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -9.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -94.558085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.558085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.558085 (E_RNA) where: Base-Base interactions energy: -40.418 where: short stacking energy: -40.418 Base-Backbone interact. energy: -0.111 local terms energy: -54.029170 where: bonds (distance) C4'-P energy: -9.612 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -9.013 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -10.514 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: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -102.670497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.670497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.670497 (E_RNA) where: Base-Base interactions energy: -38.973 where: short stacking energy: -38.973 Base-Backbone interact. energy: -0.055 local terms energy: -63.642653 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -10.287 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: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -93.046162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.046162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.046162 (E_RNA) where: Base-Base interactions energy: -38.666 where: short stacking energy: -37.595 Base-Backbone interact. energy: -0.334 local terms energy: -54.046115 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -10.315 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -8.135 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: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -84.357017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.357017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.357017 (E_RNA) where: Base-Base interactions energy: -29.674 where: short stacking energy: -28.365 Base-Backbone interact. energy: -0.060 local terms energy: -54.622400 where: bonds (distance) C4'-P energy: -10.858 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -7.074 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: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -74.172888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.172888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.172888 (E_RNA) where: Base-Base interactions energy: -21.823 where: short stacking energy: -21.376 Base-Backbone interact. energy: -0.468 local terms energy: -51.882224 where: bonds (distance) C4'-P energy: -10.887 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -8.577 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: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -82.491228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.491228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.491228 (E_RNA) where: Base-Base interactions energy: -28.705 where: short stacking energy: -28.559 Base-Backbone interact. energy: -0.116 local terms energy: -53.670137 where: bonds (distance) C4'-P energy: -10.416 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -2.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -67.708262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.708262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.708262 (E_RNA) where: Base-Base interactions energy: -17.114 where: short stacking energy: -15.982 Base-Backbone interact. energy: -0.069 local terms energy: -50.525539 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -10.904 flat angles P-C4'-P energy: -10.768 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: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -62.769932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.769932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.769932 (E_RNA) where: Base-Base interactions energy: -12.637 where: short stacking energy: -12.637 Base-Backbone interact. energy: -1.729 local terms energy: -48.403641 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -3.019 tors. eta vs tors. theta energy: 2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -121.100726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.100726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.100726 (E_RNA) where: Base-Base interactions energy: -55.339 where: short stacking energy: -54.819 Base-Backbone interact. energy: -0.220 local terms energy: -65.541582 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -14.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -116.502758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.502758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.502758 (E_RNA) where: Base-Base interactions energy: -49.569 where: short stacking energy: -43.306 Base-Backbone interact. energy: -0.184 local terms energy: -66.749871 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -12.109 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -14.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -109.527332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.527332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.527332 (E_RNA) where: Base-Base interactions energy: -40.979 where: short stacking energy: -40.979 Base-Backbone interact. energy: -0.053 local terms energy: -68.495354 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -11.770 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: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -96.287639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.287639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.287639 (E_RNA) where: Base-Base interactions energy: -44.305 where: short stacking energy: -39.177 Base-Backbone interact. energy: -0.050 local terms energy: -51.932755 where: bonds (distance) C4'-P energy: -9.865 bonds (distance) P-C4' energy: -10.868 flat angles C4'-P-C4' energy: -10.331 flat angles P-C4'-P energy: -12.909 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: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -93.684609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.684609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.684609 (E_RNA) where: Base-Base interactions energy: -33.339 where: short stacking energy: -33.339 Base-Backbone interact. energy: -0.189 local terms energy: -60.156219 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -10.474 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: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -87.514567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.514567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.514567 (E_RNA) where: Base-Base interactions energy: -29.205 where: short stacking energy: -29.205 Base-Backbone interact. energy: -0.112 local terms energy: -58.197821 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -11.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -77.643952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.643952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.643952 (E_RNA) where: Base-Base interactions energy: -32.980 where: short stacking energy: -32.980 Base-Backbone interact. energy: -0.207 local terms energy: -44.456550 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -11.394 flat angles C4'-P-C4' energy: -11.625 flat angles P-C4'-P energy: -6.637 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: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -82.459473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.459473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.459473 (E_RNA) where: Base-Base interactions energy: -30.739 where: short stacking energy: -28.802 Base-Backbone interact. energy: -0.218 local terms energy: -51.502023 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -12.272 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -3.482 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: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -72.439983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.439983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.439983 (E_RNA) where: Base-Base interactions energy: -25.759 where: short stacking energy: -25.759 Base-Backbone interact. energy: -0.001 local terms energy: -46.679381 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -11.144 flat angles C4'-P-C4' energy: -10.112 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -3.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -69.136705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.136705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.136705 (E_RNA) where: Base-Base interactions energy: -24.907 where: short stacking energy: -24.907 Base-Backbone interact. energy: -0.024 local terms energy: -44.206342 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -10.965 flat angles C4'-P-C4' energy: -10.870 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: 0.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -130.734098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.734098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.734098 (E_RNA) where: Base-Base interactions energy: -63.032 where: short stacking energy: -49.537 Base-Backbone interact. energy: -0.060 local terms energy: -67.642309 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -13.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -123.593872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.593872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.593872 (E_RNA) where: Base-Base interactions energy: -48.218 where: short stacking energy: -48.218 Base-Backbone interact. energy: 0.235 local terms energy: -75.610996 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -17.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -121.018990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.018990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.018990 (E_RNA) where: Base-Base interactions energy: -59.581 where: short stacking energy: -40.741 Base-Backbone interact. energy: -0.024 local terms energy: -61.414447 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -11.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -103.212522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.212522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.212522 (E_RNA) where: Base-Base interactions energy: -45.427 where: short stacking energy: -45.427 Base-Backbone interact. energy: -0.032 local terms energy: -57.753820 where: bonds (distance) C4'-P energy: -10.692 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -4.695 tors. eta vs tors. theta energy: -12.873 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: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -105.579086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.579086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.579086 (E_RNA) where: Base-Base interactions energy: -48.156 where: short stacking energy: -48.156 Base-Backbone interact. energy: -0.003 local terms energy: -57.419504 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -4.926 tors. eta vs tors. theta energy: -12.299 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: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -93.831250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.831250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.831250 (E_RNA) where: Base-Base interactions energy: -34.687 where: short stacking energy: -34.571 Base-Backbone interact. energy: 1.267 local terms energy: -60.411267 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -11.907 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -10.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -78.641598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.641598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.641598 (E_RNA) where: Base-Base interactions energy: -33.353 where: short stacking energy: -31.679 Base-Backbone interact. energy: -0.382 local terms energy: -44.907158 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -11.092 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -2.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -75.287638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.287638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.287638 (E_RNA) where: Base-Base interactions energy: -26.139 where: short stacking energy: -25.238 Base-Backbone interact. energy: 0.936 local terms energy: -50.084616 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: 0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -65.030155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.030155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.030155 (E_RNA) where: Base-Base interactions energy: -20.678 where: short stacking energy: -20.111 Base-Backbone interact. energy: -0.281 local terms energy: -44.070661 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -12.655 flat angles C4'-P-C4' energy: -11.815 flat angles P-C4'-P energy: -3.157 tors. eta vs tors. theta energy: -2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -79.301914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.301914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.301914 (E_RNA) where: Base-Base interactions energy: -22.800 where: short stacking energy: -22.800 Base-Backbone interact. energy: -0.108 local terms energy: -56.393539 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -131.372044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.372044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.372044 (E_RNA) where: Base-Base interactions energy: -57.467 where: short stacking energy: -55.265 Base-Backbone interact. energy: -0.073 local terms energy: -73.832282 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -16.860 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: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -112.249502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.249502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.249502 (E_RNA) where: Base-Base interactions energy: -49.388 where: short stacking energy: -43.700 Base-Backbone interact. energy: -0.137 local terms energy: -62.724403 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -9.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -112.699453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.699453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.699453 (E_RNA) where: Base-Base interactions energy: -48.544 where: short stacking energy: -44.312 Base-Backbone interact. energy: -0.240 local terms energy: -63.915573 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -11.686 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -12.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -100.804691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.804691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.804691 (E_RNA) where: Base-Base interactions energy: -39.106 where: short stacking energy: -37.218 Base-Backbone interact. energy: -1.074 local terms energy: -60.625362 where: bonds (distance) C4'-P energy: -10.584 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -8.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -97.372962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.372962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.372962 (E_RNA) where: Base-Base interactions energy: -33.747 where: short stacking energy: -33.747 Base-Backbone interact. energy: -0.009 local terms energy: -63.617339 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -11.225 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: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -80.757581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.757581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.757581 (E_RNA) where: Base-Base interactions energy: -23.630 where: short stacking energy: -23.630 Base-Backbone interact. energy: -0.207 local terms energy: -56.921214 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -5.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -81.252760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.252760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.252760 (E_RNA) where: Base-Base interactions energy: -28.651 where: short stacking energy: -25.225 Base-Backbone interact. energy: -0.183 local terms energy: -52.418865 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -1.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -81.696960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.696960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.696960 (E_RNA) where: Base-Base interactions energy: -33.575 where: short stacking energy: -33.575 Base-Backbone interact. energy: -0.274 local terms energy: -47.848118 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -12.231 flat angles P-C4'-P energy: -4.358 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: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -66.131361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.131361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.131361 (E_RNA) where: Base-Base interactions energy: -17.973 where: short stacking energy: -17.973 Base-Backbone interact. energy: -0.116 local terms energy: -48.042644 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -11.974 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -2.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -73.021160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.021160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.021160 (E_RNA) where: Base-Base interactions energy: -25.733 where: short stacking energy: -20.887 Base-Backbone interact. energy: -0.788 local terms energy: -46.500841 where: bonds (distance) C4'-P energy: -9.939 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -12.282 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -127.784757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.784757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.784757 (E_RNA) where: Base-Base interactions energy: -58.046 where: short stacking energy: -58.046 Base-Backbone interact. energy: -0.001 local terms energy: -69.737704 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -13.814 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: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -116.290030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.290030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.290030 (E_RNA) where: Base-Base interactions energy: -52.640 where: short stacking energy: -51.632 Base-Backbone interact. energy: -0.013 local terms energy: -63.636883 where: bonds (distance) C4'-P energy: -9.782 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -15.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -112.988292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.988292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.988292 (E_RNA) where: Base-Base interactions energy: -46.089 where: short stacking energy: -43.574 Base-Backbone interact. energy: -0.065 local terms energy: -66.834073 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -14.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -105.720788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.720788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.720788 (E_RNA) where: Base-Base interactions energy: -38.895 where: short stacking energy: -36.410 Base-Backbone interact. energy: -0.247 local terms energy: -66.579352 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -12.439 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -12.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -97.816475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.816475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.816475 (E_RNA) where: Base-Base interactions energy: -43.997 where: short stacking energy: -43.997 Base-Backbone interact. energy: -0.102 local terms energy: -53.717470 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -7.172 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -10.451 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: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -98.632189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.632189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.632189 (E_RNA) where: Base-Base interactions energy: -39.401 where: short stacking energy: -39.401 Base-Backbone interact. energy: -0.064 local terms energy: -59.167234 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -12.793 flat angles C4'-P-C4' energy: -10.990 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -11.864 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: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -79.752207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.752207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.752207 (E_RNA) where: Base-Base interactions energy: -21.849 where: short stacking energy: -21.849 Base-Backbone interact. energy: -1.232 local terms energy: -56.671415 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -3.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -79.239517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.239517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.239517 (E_RNA) where: Base-Base interactions energy: -28.070 where: short stacking energy: -28.070 Base-Backbone interact. energy: -0.099 local terms energy: -51.070246 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -7.486 flat angles P-C4'-P energy: -9.730 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: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -89.942592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.942592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.942592 (E_RNA) where: Base-Base interactions energy: -38.158 where: short stacking energy: -28.318 Base-Backbone interact. energy: 0.289 local terms energy: -52.074025 where: bonds (distance) C4'-P energy: -10.623 bonds (distance) P-C4' energy: -11.746 flat angles C4'-P-C4' energy: -9.364 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -10.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -71.287667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.287667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.287667 (E_RNA) where: Base-Base interactions energy: -30.804 where: short stacking energy: -18.312 Base-Backbone interact. energy: -0.149 local terms energy: -40.334770 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -9.912 flat angles P-C4'-P energy: -4.371 tors. eta vs tors. theta energy: -0.439 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: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -114.959657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.959657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.959657 (E_RNA) where: Base-Base interactions energy: -48.536 where: short stacking energy: -48.536 Base-Backbone interact. energy: -0.212 local terms energy: -66.211740 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -8.962 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: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -133.096959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.096959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.096959 (E_RNA) where: Base-Base interactions energy: -69.918 where: short stacking energy: -48.642 Base-Backbone interact. energy: -0.221 local terms energy: -62.957698 where: bonds (distance) C4'-P energy: -11.367 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -9.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -110.034773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.034773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.034773 (E_RNA) where: Base-Base interactions energy: -46.472 where: short stacking energy: -44.457 Base-Backbone interact. energy: -0.116 local terms energy: -63.447438 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -11.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -104.942232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.942232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.942232 (E_RNA) where: Base-Base interactions energy: -45.601 where: short stacking energy: -41.935 Base-Backbone interact. energy: -0.711 local terms energy: -58.630787 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -9.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -86.975099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.975099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.975099 (E_RNA) where: Base-Base interactions energy: -28.308 where: short stacking energy: -28.308 Base-Backbone interact. energy: -0.055 local terms energy: -58.612395 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -6.657 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: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -92.000748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.000748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.000748 (E_RNA) where: Base-Base interactions energy: -47.421 where: short stacking energy: -45.449 Base-Backbone interact. energy: -0.057 local terms energy: -44.523307 where: bonds (distance) C4'-P energy: -9.360 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -6.378 flat angles P-C4'-P energy: -5.426 tors. eta vs tors. theta energy: -8.061 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: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -72.138427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.138427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.138427 (E_RNA) where: Base-Base interactions energy: -24.318 where: short stacking energy: -19.883 Base-Backbone interact. energy: -0.733 local terms energy: -47.087663 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: 0.755 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: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -73.917776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.917776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.917776 (E_RNA) where: Base-Base interactions energy: -31.011 where: short stacking energy: -17.647 Base-Backbone interact. energy: -0.084 local terms energy: -42.822512 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -11.038 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: 1.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -66.324745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.324745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.324745 (E_RNA) where: Base-Base interactions energy: -20.730 where: short stacking energy: -20.730 Base-Backbone interact. energy: -0.078 local terms energy: -45.516211 where: bonds (distance) C4'-P energy: -11.214 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -11.455 flat angles P-C4'-P energy: -6.544 tors. eta vs tors. theta energy: 0.699 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: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -67.228337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.228337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.228337 (E_RNA) where: Base-Base interactions energy: -24.699 where: short stacking energy: -23.240 Base-Backbone interact. energy: -0.074 local terms energy: -42.455335 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -10.547 flat angles C4'-P-C4' energy: -9.920 flat angles P-C4'-P energy: -5.105 tors. eta vs tors. theta energy: -3.438 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: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -125.312505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.312505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.312505 (E_RNA) where: Base-Base interactions energy: -58.478 where: short stacking energy: -58.478 Base-Backbone interact. energy: -0.013 local terms energy: -66.822117 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -11.953 flat angles C4'-P-C4' energy: -11.762 flat angles P-C4'-P energy: -10.525 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: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -122.807812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.807812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.807812 (E_RNA) where: Base-Base interactions energy: -56.434 where: short stacking energy: -56.434 Base-Backbone interact. energy: -0.004 local terms energy: -66.370229 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -12.315 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -15.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -120.327423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.327423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.327423 (E_RNA) where: Base-Base interactions energy: -50.182 where: short stacking energy: -50.182 Base-Backbone interact. energy: -0.036 local terms energy: -70.108920 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -18.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -106.641668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.641668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.641668 (E_RNA) where: Base-Base interactions energy: -45.768 where: short stacking energy: -45.768 Base-Backbone interact. energy: -0.038 local terms energy: -60.835069 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -10.021 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: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -85.566249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.566249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.566249 (E_RNA) where: Base-Base interactions energy: -30.011 where: short stacking energy: -30.011 Base-Backbone interact. energy: -0.070 local terms energy: -55.484937 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -9.759 flat angles P-C4'-P energy: -4.198 tors. eta vs tors. theta energy: -9.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -90.559783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.559783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.559783 (E_RNA) where: Base-Base interactions energy: -34.276 where: short stacking energy: -31.932 Base-Backbone interact. energy: 0.166 local terms energy: -56.449679 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -6.017 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: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -83.847419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.847419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.847419 (E_RNA) where: Base-Base interactions energy: -27.147 where: short stacking energy: -26.488 Base-Backbone interact. energy: -0.270 local terms energy: -56.429624 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -10.741 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -6.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -76.445411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.445411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.445411 (E_RNA) where: Base-Base interactions energy: -23.192 where: short stacking energy: -23.192 Base-Backbone interact. energy: -0.112 local terms energy: -53.141029 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -11.533 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -2.357 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: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -68.957998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.957998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.957998 (E_RNA) where: Base-Base interactions energy: -18.767 where: short stacking energy: -18.767 Base-Backbone interact. energy: -0.085 local terms energy: -50.105476 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -5.797 flat angles P-C4'-P energy: -11.688 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: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -70.301950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.301950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.301950 (E_RNA) where: Base-Base interactions energy: -23.540 where: short stacking energy: -23.540 Base-Backbone interact. energy: -0.151 local terms energy: -46.611482 where: bonds (distance) C4'-P energy: -9.471 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -3.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -126.489835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.489835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.489835 (E_RNA) where: Base-Base interactions energy: -65.039 where: short stacking energy: -65.039 Base-Backbone interact. energy: -0.007 local terms energy: -61.443951 where: bonds (distance) C4'-P energy: -8.499 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -109.324160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.324160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.324160 (E_RNA) where: Base-Base interactions energy: -44.121 where: short stacking energy: -40.271 Base-Backbone interact. energy: -2.850 local terms energy: -62.352366 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -12.646 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -9.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -113.420067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.420067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.420067 (E_RNA) where: Base-Base interactions energy: -52.116 where: short stacking energy: -41.809 Base-Backbone interact. energy: -0.222 local terms energy: -61.081530 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -9.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -113.060464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.060464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.060464 (E_RNA) where: Base-Base interactions energy: -51.138 where: short stacking energy: -51.138 Base-Backbone interact. energy: -0.001 local terms energy: -61.921054 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -5.222 tors. eta vs tors. theta energy: -14.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -81.210531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.210531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.210531 (E_RNA) where: Base-Base interactions energy: -33.827 where: short stacking energy: -25.925 Base-Backbone interact. energy: -0.083 local terms energy: -47.300643 where: bonds (distance) C4'-P energy: -11.304 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -12.081 flat angles P-C4'-P energy: -4.452 tors. eta vs tors. theta energy: -5.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -103.341618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.341618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.341618 (E_RNA) where: Base-Base interactions energy: -42.518 where: short stacking energy: -42.518 Base-Backbone interact. energy: -0.083 local terms energy: -60.740262 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -12.791 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -12.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -85.794737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.794737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.794737 (E_RNA) where: Base-Base interactions energy: -33.036 where: short stacking energy: -33.036 Base-Backbone interact. energy: -0.043 local terms energy: -52.715817 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -12.132 flat angles C4'-P-C4' energy: -10.766 flat angles P-C4'-P energy: -3.073 tors. eta vs tors. theta energy: -12.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -70.786430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.786430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.786430 (E_RNA) where: Base-Base interactions energy: -25.188 where: short stacking energy: -25.070 Base-Backbone interact. energy: -0.155 local terms energy: -45.443343 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -9.514 flat angles P-C4'-P energy: -3.832 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: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -79.537122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.537122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.537122 (E_RNA) where: Base-Base interactions energy: -32.830 where: short stacking energy: -32.830 Base-Backbone interact. energy: -0.110 local terms energy: -46.597403 where: bonds (distance) C4'-P energy: -6.910 bonds (distance) P-C4' energy: -12.206 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -5.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -66.371854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.371854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.371854 (E_RNA) where: Base-Base interactions energy: -17.636 where: short stacking energy: -17.636 Base-Backbone interact. energy: -0.096 local terms energy: -48.639453 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -12.238 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -11.000 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: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -122.761804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.761804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.761804 (E_RNA) where: Base-Base interactions energy: -61.053 where: short stacking energy: -46.741 Base-Backbone interact. energy: -0.206 local terms energy: -61.502934 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -11.915 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -12.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -101.634055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.634055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.634055 (E_RNA) where: Base-Base interactions energy: -34.443 where: short stacking energy: -34.443 Base-Backbone interact. energy: -0.161 local terms energy: -67.030217 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -5.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -100.033129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.033129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.033129 (E_RNA) where: Base-Base interactions energy: -37.639 where: short stacking energy: -32.664 Base-Backbone interact. energy: -0.015 local terms energy: -62.378583 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -5.654 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: 199 Temperature: 1.050000 Total energy: -94.340053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.340053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.340053 (E_RNA) where: Base-Base interactions energy: -34.873 where: short stacking energy: -34.683 Base-Backbone interact. energy: -0.212 local terms energy: -59.254417 where: bonds (distance) C4'-P energy: -11.964 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -9.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -93.198016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.198016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.198016 (E_RNA) where: Base-Base interactions energy: -36.699 where: short stacking energy: -35.947 Base-Backbone interact. energy: -0.141 local terms energy: -56.357346 where: bonds (distance) C4'-P energy: -9.343 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -10.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -100.384425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.384425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.384425 (E_RNA) where: Base-Base interactions energy: -39.727 where: short stacking energy: -39.727 Base-Backbone interact. energy: -0.005 local terms energy: -60.652191 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -12.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -95.203426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.203426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.203426 (E_RNA) where: Base-Base interactions energy: -34.875 where: short stacking energy: -34.875 Base-Backbone interact. energy: -0.022 local terms energy: -60.307163 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -12.376 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -9.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -84.417778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.417778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.417778 (E_RNA) where: Base-Base interactions energy: -30.372 where: short stacking energy: -28.117 Base-Backbone interact. energy: -0.031 local terms energy: -54.014897 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -12.197 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -5.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -76.599777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.599777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.599777 (E_RNA) where: Base-Base interactions energy: -26.812 where: short stacking energy: -25.849 Base-Backbone interact. energy: -0.175 local terms energy: -49.613044 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -10.861 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -2.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -74.252293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.252293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.252293 (E_RNA) where: Base-Base interactions energy: -28.296 where: short stacking energy: -18.982 Base-Backbone interact. energy: -0.355 local terms energy: -45.601699 where: bonds (distance) C4'-P energy: -7.003 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -0.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -125.188038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.188038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.188038 (E_RNA) where: Base-Base interactions energy: -61.159 where: short stacking energy: -49.820 Base-Backbone interact. energy: -0.013 local terms energy: -64.015264 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -10.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -117.922274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.922274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.922274 (E_RNA) where: Base-Base interactions energy: -52.666 where: short stacking energy: -52.666 Base-Backbone interact. energy: -0.214 local terms energy: -65.042074 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -13.919 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: 200 Temperature: 1.000000 Total energy: -110.172021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.172021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.172021 (E_RNA) where: Base-Base interactions energy: -50.073 where: short stacking energy: -39.718 Base-Backbone interact. energy: -0.126 local terms energy: -59.972573 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -6.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -98.424716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.424716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.424716 (E_RNA) where: Base-Base interactions energy: -39.662 where: short stacking energy: -37.917 Base-Backbone interact. energy: -0.087 local terms energy: -58.675382 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -8.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -84.634469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.634469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.634469 (E_RNA) where: Base-Base interactions energy: -32.960 where: short stacking energy: -32.960 Base-Backbone interact. energy: -0.191 local terms energy: -51.484276 where: bonds (distance) C4'-P energy: -7.290 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -12.974 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -8.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -94.719229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.719229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.719229 (E_RNA) where: Base-Base interactions energy: -30.540 where: short stacking energy: -29.751 Base-Backbone interact. energy: -0.221 local terms energy: -63.958426 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -87.520824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.520824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.520824 (E_RNA) where: Base-Base interactions energy: -31.944 where: short stacking energy: -31.944 Base-Backbone interact. energy: -0.162 local terms energy: -55.415065 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -4.332 tors. eta vs tors. theta energy: -6.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -79.449502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.449502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.449502 (E_RNA) where: Base-Base interactions energy: -33.497 where: short stacking energy: -29.411 Base-Backbone interact. energy: -0.028 local terms energy: -45.924266 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -8.267 flat angles P-C4'-P energy: -7.311 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: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -62.506535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.506535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.506535 (E_RNA) where: Base-Base interactions energy: -20.893 where: short stacking energy: -20.798 Base-Backbone interact. energy: -0.114 local terms energy: -41.498721 where: bonds (distance) C4'-P energy: -10.861 bonds (distance) P-C4' energy: -11.763 flat angles C4'-P-C4' energy: -8.827 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -70.445980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.445980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.445980 (E_RNA) where: Base-Base interactions energy: -22.525 where: short stacking energy: -22.525 Base-Backbone interact. energy: -0.024 local terms energy: -47.897677 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -9.610 flat angles P-C4'-P energy: -9.989 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: 201 Temperature: 0.900000 Total energy: -138.774397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.774397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.774397 (E_RNA) where: Base-Base interactions energy: -67.030 where: short stacking energy: -56.833 Base-Backbone interact. energy: -0.026 local terms energy: -71.718972 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -12.189 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -9.270 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: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -124.441283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.441283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.441283 (E_RNA) where: Base-Base interactions energy: -54.358 where: short stacking energy: -54.358 Base-Backbone interact. energy: -0.046 local terms energy: -70.037608 where: bonds (distance) C4'-P energy: -11.032 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -114.478650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.478650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.478650 (E_RNA) where: Base-Base interactions energy: -45.191 where: short stacking energy: -45.191 Base-Backbone interact. energy: -0.004 local terms energy: -69.283657 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -14.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -104.994909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.994909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.994909 (E_RNA) where: Base-Base interactions energy: -41.624 where: short stacking energy: -38.562 Base-Backbone interact. energy: 0.209 local terms energy: -63.579799 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -12.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -88.205367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.205367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.205367 (E_RNA) where: Base-Base interactions energy: -38.188 where: short stacking energy: -34.831 Base-Backbone interact. energy: -0.210 local terms energy: -49.806737 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -12.171 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -1.215 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: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -80.076745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.076745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.076745 (E_RNA) where: Base-Base interactions energy: -33.584 where: short stacking energy: -30.547 Base-Backbone interact. energy: -0.023 local terms energy: -46.469839 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -4.204 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -3.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -94.606289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.606289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.606289 (E_RNA) where: Base-Base interactions energy: -39.339 where: short stacking energy: -38.108 Base-Backbone interact. energy: -0.192 local terms energy: -55.075096 where: bonds (distance) C4'-P energy: -10.473 bonds (distance) P-C4' energy: -9.140 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -11.501 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: 201 Temperature: 1.250000 Total energy: -76.898673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.898673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.898673 (E_RNA) where: Base-Base interactions energy: -27.803 where: short stacking energy: -28.578 Base-Backbone interact. energy: -0.229 local terms energy: -48.867527 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -11.024 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -5.349 tors. eta vs tors. theta energy: -1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -70.391190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.391190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.391190 (E_RNA) where: Base-Base interactions energy: -16.671 where: short stacking energy: -16.535 Base-Backbone interact. energy: -0.144 local terms energy: -53.576360 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -2.091 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: 201 Temperature: 1.350000 Total energy: -65.933354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.933354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.933354 (E_RNA) where: Base-Base interactions energy: -24.549 where: short stacking energy: -24.545 Base-Backbone interact. energy: 0.679 local terms energy: -42.063411 where: bonds (distance) C4'-P energy: -9.277 bonds (distance) P-C4' energy: -9.032 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -6.950 tors. eta vs tors. theta energy: -2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -143.619393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.619393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.619393 (E_RNA) where: Base-Base interactions energy: -73.496 where: short stacking energy: -52.685 Base-Backbone interact. energy: -0.282 local terms energy: -69.841517 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -15.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -132.373833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.373833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.373833 (E_RNA) where: Base-Base interactions energy: -57.540 where: short stacking energy: -54.524 Base-Backbone interact. energy: -0.097 local terms energy: -74.736931 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -17.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -117.003671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.003671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.003671 (E_RNA) where: Base-Base interactions energy: -52.540 where: short stacking energy: -52.540 Base-Backbone interact. energy: -0.009 local terms energy: -64.454698 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -95.811103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.811103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.811103 (E_RNA) where: Base-Base interactions energy: -34.253 where: short stacking energy: -30.999 Base-Backbone interact. energy: 0.502 local terms energy: -62.059796 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -8.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -105.844592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.844592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.844592 (E_RNA) where: Base-Base interactions energy: -48.598 where: short stacking energy: -45.800 Base-Backbone interact. energy: -0.090 local terms energy: -57.156676 where: bonds (distance) C4'-P energy: -11.112 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -11.819 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -12.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -91.721602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.721602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.721602 (E_RNA) where: Base-Base interactions energy: -31.850 where: short stacking energy: -31.850 Base-Backbone interact. energy: -0.059 local terms energy: -59.811729 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -11.958 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -9.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -73.825912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.825912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.825912 (E_RNA) where: Base-Base interactions energy: -23.164 where: short stacking energy: -23.164 Base-Backbone interact. energy: -0.101 local terms energy: -50.561103 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -9.395 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -5.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -82.834616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.834616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.834616 (E_RNA) where: Base-Base interactions energy: -26.616 where: short stacking energy: -26.616 Base-Backbone interact. energy: -0.099 local terms energy: -56.120596 where: bonds (distance) C4'-P energy: -11.587 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -12.439 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -5.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -76.235417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.235417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.235417 (E_RNA) where: Base-Base interactions energy: -27.789 where: short stacking energy: -26.842 Base-Backbone interact. energy: -0.053 local terms energy: -48.393390 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -2.710 tors. eta vs tors. theta energy: -5.090 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: 202 Temperature: 1.350000 Total energy: -69.167180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.167180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.167180 (E_RNA) where: Base-Base interactions energy: -21.539 where: short stacking energy: -15.539 Base-Backbone interact. energy: -1.207 local terms energy: -46.421824 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -5.074 tors. eta vs tors. theta energy: -0.178 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: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -141.047602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.047602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.047602 (E_RNA) where: Base-Base interactions energy: -73.442 where: short stacking energy: -53.910 Base-Backbone interact. energy: -0.264 local terms energy: -67.341521 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -14.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -117.688254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.688254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.688254 (E_RNA) where: Base-Base interactions energy: -57.478 where: short stacking energy: -57.478 Base-Backbone interact. energy: -0.080 local terms energy: -60.130494 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -4.802 tors. eta vs tors. theta energy: -14.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -106.427744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.427744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.427744 (E_RNA) where: Base-Base interactions energy: -49.460 where: short stacking energy: -36.838 Base-Backbone interact. energy: 0.473 local terms energy: -57.440677 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -12.359 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -8.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -109.561270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.561270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.561270 (E_RNA) where: Base-Base interactions energy: -47.348 where: short stacking energy: -47.348 Base-Backbone interact. energy: -0.108 local terms energy: -62.105476 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -8.089 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: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -118.002450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.002450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.002450 (E_RNA) where: Base-Base interactions energy: -47.778 where: short stacking energy: -47.778 Base-Backbone interact. energy: -0.336 local terms energy: -69.888927 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -12.033 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: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -91.550358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.550358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.550358 (E_RNA) where: Base-Base interactions energy: -30.248 where: short stacking energy: -30.248 Base-Backbone interact. energy: -0.005 local terms energy: -61.297309 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -7.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -82.243643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.243643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.243643 (E_RNA) where: Base-Base interactions energy: -25.728 where: short stacking energy: -25.728 Base-Backbone interact. energy: -0.135 local terms energy: -56.381119 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -89.429266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.429266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.429266 (E_RNA) where: Base-Base interactions energy: -33.146 where: short stacking energy: -32.172 Base-Backbone interact. energy: -0.178 local terms energy: -56.105337 where: bonds (distance) C4'-P energy: -8.574 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -71.114823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.114823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.114823 (E_RNA) where: Base-Base interactions energy: -19.968 where: short stacking energy: -18.476 Base-Backbone interact. energy: -0.225 local terms energy: -50.921705 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -11.534 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -3.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -81.957758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.957758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.957758 (E_RNA) where: Base-Base interactions energy: -26.116 where: short stacking energy: -26.116 Base-Backbone interact. energy: -0.063 local terms energy: -55.778271 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: -7.021 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: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -124.572200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.572200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.572200 (E_RNA) where: Base-Base interactions energy: -59.480 where: short stacking energy: -59.480 Base-Backbone interact. energy: -0.000 local terms energy: -65.091644 where: bonds (distance) C4'-P energy: -10.826 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -13.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -118.147376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.147376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.147376 (E_RNA) where: Base-Base interactions energy: -59.299 where: short stacking energy: -50.356 Base-Backbone interact. energy: -0.069 local terms energy: -58.780164 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -10.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -111.594031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.594031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.594031 (E_RNA) where: Base-Base interactions energy: -47.685 where: short stacking energy: -47.685 Base-Backbone interact. energy: -0.028 local terms energy: -63.881436 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -11.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -95.843195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.843195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.843195 (E_RNA) where: Base-Base interactions energy: -39.790 where: short stacking energy: -39.282 Base-Backbone interact. energy: -0.020 local terms energy: -56.032740 where: bonds (distance) C4'-P energy: -9.359 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -9.687 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -9.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -88.517290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.517290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.517290 (E_RNA) where: Base-Base interactions energy: -32.072 where: short stacking energy: -32.072 Base-Backbone interact. energy: -0.048 local terms energy: -56.397529 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -10.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -82.944901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.944901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.944901 (E_RNA) where: Base-Base interactions energy: -26.826 where: short stacking energy: -26.826 Base-Backbone interact. energy: -0.394 local terms energy: -55.725162 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -3.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -83.204884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.204884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.204884 (E_RNA) where: Base-Base interactions energy: -33.321 where: short stacking energy: -29.149 Base-Backbone interact. energy: -0.004 local terms energy: -49.879801 where: bonds (distance) C4'-P energy: -10.798 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -4.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -78.684241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.684241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.684241 (E_RNA) where: Base-Base interactions energy: -30.191 where: short stacking energy: -30.191 Base-Backbone interact. energy: -0.067 local terms energy: -48.425824 where: bonds (distance) C4'-P energy: -8.783 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -10.649 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -85.835933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.835933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.835933 (E_RNA) where: Base-Base interactions energy: -28.597 where: short stacking energy: -28.597 Base-Backbone interact. energy: -0.012 local terms energy: -57.227238 where: bonds (distance) C4'-P energy: -10.610 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -10.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -70.781576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.781576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.781576 (E_RNA) where: Base-Base interactions energy: -25.735 where: short stacking energy: -25.471 Base-Backbone interact. energy: -0.055 local terms energy: -44.991042 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -11.294 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: 1.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -131.217046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.217046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.217046 (E_RNA) where: Base-Base interactions energy: -57.965 where: short stacking energy: -54.084 Base-Backbone interact. energy: -0.062 local terms energy: -73.190225 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -15.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -107.610691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.610691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.610691 (E_RNA) where: Base-Base interactions energy: -43.689 where: short stacking energy: -43.689 Base-Backbone interact. energy: -0.221 local terms energy: -63.700926 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -13.718 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: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -108.701834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.701834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.701834 (E_RNA) where: Base-Base interactions energy: -44.696 where: short stacking energy: -44.166 Base-Backbone interact. energy: 0.981 local terms energy: -64.986845 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -9.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -117.866977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.866977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.866977 (E_RNA) where: Base-Base interactions energy: -57.210 where: short stacking energy: -45.317 Base-Backbone interact. energy: -0.303 local terms energy: -60.354002 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: -12.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -115.912543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.912543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.912543 (E_RNA) where: Base-Base interactions energy: -54.683 where: short stacking energy: -53.293 Base-Backbone interact. energy: -0.005 local terms energy: -61.224533 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -10.004 flat angles P-C4'-P energy: -4.316 tors. eta vs tors. theta energy: -17.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -97.487337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.487337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.487337 (E_RNA) where: Base-Base interactions energy: -37.513 where: short stacking energy: -37.513 Base-Backbone interact. energy: -0.259 local terms energy: -59.714773 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -5.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -83.099907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.099907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.099907 (E_RNA) where: Base-Base interactions energy: -35.595 where: short stacking energy: -31.716 Base-Backbone interact. energy: -1.410 local terms energy: -46.094470 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -11.262 flat angles C4'-P-C4' energy: -10.574 flat angles P-C4'-P energy: -10.452 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: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -75.659090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.659090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.659090 (E_RNA) where: Base-Base interactions energy: -33.435 where: short stacking energy: -33.435 Base-Backbone interact. energy: -0.122 local terms energy: -42.102690 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -7.649 flat angles P-C4'-P energy: -5.040 tors. eta vs tors. theta energy: -3.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -74.019434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.019434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.019434 (E_RNA) where: Base-Base interactions energy: -24.157 where: short stacking energy: -22.174 Base-Backbone interact. energy: -0.129 local terms energy: -49.732651 where: bonds (distance) C4'-P energy: -10.416 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -7.842 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: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -74.036002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.036002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.036002 (E_RNA) where: Base-Base interactions energy: -25.469 where: short stacking energy: -25.469 Base-Backbone interact. energy: -0.173 local terms energy: -48.394660 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -10.853 flat angles P-C4'-P energy: -8.336 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: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -123.006620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.006620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.006620 (E_RNA) where: Base-Base interactions energy: -56.618 where: short stacking energy: -56.618 Base-Backbone interact. energy: -0.093 local terms energy: -66.295139 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -12.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -120.882610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.882610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.882610 (E_RNA) where: Base-Base interactions energy: -50.978 where: short stacking energy: -50.978 Base-Backbone interact. energy: 0.603 local terms energy: -70.506874 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -15.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -110.539427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.539427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.539427 (E_RNA) where: Base-Base interactions energy: -47.432 where: short stacking energy: -47.432 Base-Backbone interact. energy: -0.151 local terms energy: -62.956080 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -11.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -97.121856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.121856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.121856 (E_RNA) where: Base-Base interactions energy: -35.251 where: short stacking energy: -34.300 Base-Backbone interact. energy: -0.018 local terms energy: -61.852876 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -9.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -102.827502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.827502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.827502 (E_RNA) where: Base-Base interactions energy: -44.077 where: short stacking energy: -42.057 Base-Backbone interact. energy: -0.057 local terms energy: -58.693137 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -11.140 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -12.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -91.123017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.123017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.123017 (E_RNA) where: Base-Base interactions energy: -29.867 where: short stacking energy: -24.763 Base-Backbone interact. energy: -0.011 local terms energy: -61.244317 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -7.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -82.287983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.287983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.287983 (E_RNA) where: Base-Base interactions energy: -29.304 where: short stacking energy: -21.417 Base-Backbone interact. energy: 1.095 local terms energy: -54.079240 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -12.767 flat angles P-C4'-P energy: -9.454 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: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -81.022109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.022109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.022109 (E_RNA) where: Base-Base interactions energy: -20.974 where: short stacking energy: -20.756 Base-Backbone interact. energy: -0.094 local terms energy: -59.954057 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -3.378 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: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -77.445720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.445720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.445720 (E_RNA) where: Base-Base interactions energy: -29.845 where: short stacking energy: -29.845 Base-Backbone interact. energy: -0.199 local terms energy: -47.402298 where: bonds (distance) C4'-P energy: -9.878 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -8.801 flat angles P-C4'-P energy: -4.494 tors. eta vs tors. theta energy: -10.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -65.304938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.304938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.304938 (E_RNA) where: Base-Base interactions energy: -27.054 where: short stacking energy: -27.054 Base-Backbone interact. energy: -0.016 local terms energy: -38.235565 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -8.583 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -2.036 tors. eta vs tors. theta energy: -2.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -132.288231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.288231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.288231 (E_RNA) where: Base-Base interactions energy: -58.606 where: short stacking energy: -58.606 Base-Backbone interact. energy: -0.001 local terms energy: -73.680994 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -16.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -120.377174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.377174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.377174 (E_RNA) where: Base-Base interactions energy: -56.481 where: short stacking energy: -56.481 Base-Backbone interact. energy: -0.022 local terms energy: -63.874124 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -15.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -110.570290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.570290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.570290 (E_RNA) where: Base-Base interactions energy: -52.203 where: short stacking energy: -45.524 Base-Backbone interact. energy: -0.028 local terms energy: -58.339595 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -6.339 tors. eta vs tors. theta energy: -9.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -101.566972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.566972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.566972 (E_RNA) where: Base-Base interactions energy: -39.239 where: short stacking energy: -39.239 Base-Backbone interact. energy: -0.004 local terms energy: -62.324435 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -9.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -97.212503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.212503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.212503 (E_RNA) where: Base-Base interactions energy: -42.166 where: short stacking energy: -37.126 Base-Backbone interact. energy: -0.029 local terms energy: -55.016756 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -10.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -95.622973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.622973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.622973 (E_RNA) where: Base-Base interactions energy: -34.825 where: short stacking energy: -34.825 Base-Backbone interact. energy: -0.033 local terms energy: -60.765312 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -8.409 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: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -87.457523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.457523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.457523 (E_RNA) where: Base-Base interactions energy: -34.025 where: short stacking energy: -33.422 Base-Backbone interact. energy: -0.685 local terms energy: -52.747810 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -12.344 flat angles P-C4'-P energy: -3.531 tors. eta vs tors. theta energy: -7.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -82.282299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.282299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.282299 (E_RNA) where: Base-Base interactions energy: -34.015 where: short stacking energy: -28.281 Base-Backbone interact. energy: -0.083 local terms energy: -48.185043 where: bonds (distance) C4'-P energy: -10.556 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -2.660 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: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -70.048420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.048420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.048420 (E_RNA) where: Base-Base interactions energy: -21.464 where: short stacking energy: -17.756 Base-Backbone interact. energy: -0.218 local terms energy: -48.365855 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -8.242 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: 2.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -81.710239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.710239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.710239 (E_RNA) where: Base-Base interactions energy: -38.267 where: short stacking energy: -38.119 Base-Backbone interact. energy: 0.277 local terms energy: -43.720548 where: bonds (distance) C4'-P energy: -9.325 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -10.324 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -3.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -134.803425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.803425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.803425 (E_RNA) where: Base-Base interactions energy: -63.811 where: short stacking energy: -57.211 Base-Backbone interact. energy: -0.076 local terms energy: -70.916013 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -122.546823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.546823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.546823 (E_RNA) where: Base-Base interactions energy: -54.059 where: short stacking energy: -52.827 Base-Backbone interact. energy: -0.119 local terms energy: -68.368889 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -16.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -109.539048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.539048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.539048 (E_RNA) where: Base-Base interactions energy: -43.126 where: short stacking energy: -43.126 Base-Backbone interact. energy: -0.020 local terms energy: -66.393022 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -12.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -97.960894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.960894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.960894 (E_RNA) where: Base-Base interactions energy: -40.129 where: short stacking energy: -40.129 Base-Backbone interact. energy: -0.049 local terms energy: -57.783325 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -8.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -85.635291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.635291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.635291 (E_RNA) where: Base-Base interactions energy: -37.447 where: short stacking energy: -34.327 Base-Backbone interact. energy: -0.005 local terms energy: -48.183641 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -11.655 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: -3.784 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: 208 Temperature: 1.150000 Total energy: -101.152393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.152393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.152393 (E_RNA) where: Base-Base interactions energy: -41.069 where: short stacking energy: -41.069 Base-Backbone interact. energy: -0.183 local terms energy: -59.900579 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -11.883 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -11.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -84.747593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.747593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.747593 (E_RNA) where: Base-Base interactions energy: -31.606 where: short stacking energy: -33.206 Base-Backbone interact. energy: -0.325 local terms energy: -52.817001 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -9.313 flat angles P-C4'-P energy: -6.093 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -78.028184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.028184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.028184 (E_RNA) where: Base-Base interactions energy: -30.576 where: short stacking energy: -22.399 Base-Backbone interact. energy: -0.317 local terms energy: -47.134414 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -12.655 flat angles C4'-P-C4' energy: -10.536 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -77.857837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.857837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.857837 (E_RNA) where: Base-Base interactions energy: -26.366 where: short stacking energy: -25.106 Base-Backbone interact. energy: -0.155 local terms energy: -51.336140 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -8.533 flat angles P-C4'-P energy: -11.030 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: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -69.408621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.408621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.408621 (E_RNA) where: Base-Base interactions energy: -23.607 where: short stacking energy: -22.198 Base-Backbone interact. energy: -0.393 local terms energy: -45.408366 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -10.318 flat angles C4'-P-C4' energy: -11.172 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -1.590 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: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -123.176741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.176741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.176741 (E_RNA) where: Base-Base interactions energy: -55.997 where: short stacking energy: -55.997 Base-Backbone interact. energy: 0.236 local terms energy: -67.416367 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -13.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -117.318126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.318126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.318126 (E_RNA) where: Base-Base interactions energy: -47.126 where: short stacking energy: -47.126 Base-Backbone interact. energy: -0.043 local terms energy: -70.149071 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -13.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -109.203498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.203498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.203498 (E_RNA) where: Base-Base interactions energy: -44.964 where: short stacking energy: -44.964 Base-Backbone interact. energy: 0.668 local terms energy: -64.908068 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -12.002 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -15.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -104.276894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.276894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.276894 (E_RNA) where: Base-Base interactions energy: -41.489 where: short stacking energy: -36.472 Base-Backbone interact. energy: -0.652 local terms energy: -62.135504 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -10.538 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: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -90.127071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.127071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.127071 (E_RNA) where: Base-Base interactions energy: -41.712 where: short stacking energy: -41.712 Base-Backbone interact. energy: -0.011 local terms energy: -48.404189 where: bonds (distance) C4'-P energy: -10.067 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -8.013 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -8.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -86.506453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.506453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.506453 (E_RNA) where: Base-Base interactions energy: -27.423 where: short stacking energy: -27.423 Base-Backbone interact. energy: -0.004 local terms energy: -59.079495 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -7.761 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: 209 Temperature: 1.200000 Total energy: -81.119006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.119006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.119006 (E_RNA) where: Base-Base interactions energy: -27.910 where: short stacking energy: -24.910 Base-Backbone interact. energy: -0.942 local terms energy: -52.266297 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -9.810 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -1.532 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: 209 Temperature: 1.250000 Total energy: -85.099805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.099805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.099805 (E_RNA) where: Base-Base interactions energy: -34.864 where: short stacking energy: -34.864 Base-Backbone interact. energy: -0.011 local terms energy: -50.224570 where: bonds (distance) C4'-P energy: -9.810 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -7.795 flat angles P-C4'-P energy: -5.716 tors. eta vs tors. theta energy: -10.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -80.133072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.133072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.133072 (E_RNA) where: Base-Base interactions energy: -31.363 where: short stacking energy: -31.363 Base-Backbone interact. energy: -0.212 local terms energy: -48.557829 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -71.185828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.185828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.185828 (E_RNA) where: Base-Base interactions energy: -25.030 where: short stacking energy: -24.805 Base-Backbone interact. energy: 0.131 local terms energy: -46.287368 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -6.511 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: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -116.357626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.357626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.357626 (E_RNA) where: Base-Base interactions energy: -46.488 where: short stacking energy: -46.488 Base-Backbone interact. energy: -1.060 local terms energy: -68.809280 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -15.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -117.577714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.577714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.577714 (E_RNA) where: Base-Base interactions energy: -50.121 where: short stacking energy: -49.688 Base-Backbone interact. energy: -0.076 local terms energy: -67.380775 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -12.364 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -12.178 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: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -94.536317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.536317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.536317 (E_RNA) where: Base-Base interactions energy: -37.088 where: short stacking energy: -37.088 Base-Backbone interact. energy: -0.013 local terms energy: -57.435389 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -10.056 flat angles P-C4'-P energy: -9.826 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: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -98.659737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.659737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.659737 (E_RNA) where: Base-Base interactions energy: -35.921 where: short stacking energy: -35.921 Base-Backbone interact. energy: -0.415 local terms energy: -62.324322 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -12.380 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -8.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -100.174427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.174427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.174427 (E_RNA) where: Base-Base interactions energy: -39.675 where: short stacking energy: -39.675 Base-Backbone interact. energy: 1.025 local terms energy: -61.524640 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -13.947 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -11.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -88.101764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.101764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.101764 (E_RNA) where: Base-Base interactions energy: -29.802 where: short stacking energy: -28.272 Base-Backbone interact. energy: -0.011 local terms energy: -58.289026 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -10.693 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: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -89.187519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.187519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.187519 (E_RNA) where: Base-Base interactions energy: -39.137 where: short stacking energy: -38.754 Base-Backbone interact. energy: 1.229 local terms energy: -51.279512 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -2.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -72.690489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.690489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.690489 (E_RNA) where: Base-Base interactions energy: -17.178 where: short stacking energy: -17.178 Base-Backbone interact. energy: -0.149 local terms energy: -55.363348 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -10.621 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: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -77.525430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.525430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.525430 (E_RNA) where: Base-Base interactions energy: -25.172 where: short stacking energy: -25.172 Base-Backbone interact. energy: -0.053 local terms energy: -52.300827 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -10.827 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -7.092 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: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -64.073016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.073016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.073016 (E_RNA) where: Base-Base interactions energy: -17.157 where: short stacking energy: -17.157 Base-Backbone interact. energy: -0.193 local terms energy: -46.723176 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -6.779 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: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -128.742849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.742849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.742849 (E_RNA) where: Base-Base interactions energy: -61.453 where: short stacking energy: -56.206 Base-Backbone interact. energy: -0.007 local terms energy: -67.283753 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -12.647 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -18.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -117.794388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.794388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.794388 (E_RNA) where: Base-Base interactions energy: -50.738 where: short stacking energy: -50.738 Base-Backbone interact. energy: -0.005 local terms energy: -67.051218 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -13.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -109.340833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.340833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.340833 (E_RNA) where: Base-Base interactions energy: -48.356 where: short stacking energy: -48.356 Base-Backbone interact. energy: -0.161 local terms energy: -60.823847 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -12.268 flat angles C4'-P-C4' energy: -11.112 flat angles P-C4'-P energy: -8.986 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: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -112.938755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.938755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.938755 (E_RNA) where: Base-Base interactions energy: -48.609 where: short stacking energy: -48.609 Base-Backbone interact. energy: -0.001 local terms energy: -64.328522 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -13.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -93.700059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.700059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.700059 (E_RNA) where: Base-Base interactions energy: -33.048 where: short stacking energy: -33.048 Base-Backbone interact. energy: -0.172 local terms energy: -60.480486 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -4.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -87.977792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.977792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.977792 (E_RNA) where: Base-Base interactions energy: -32.778 where: short stacking energy: -32.422 Base-Backbone interact. energy: -0.177 local terms energy: -55.022775 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -2.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -81.730419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.730419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.730419 (E_RNA) where: Base-Base interactions energy: -35.168 where: short stacking energy: -35.168 Base-Backbone interact. energy: -0.238 local terms energy: -46.324525 where: bonds (distance) C4'-P energy: -5.372 bonds (distance) P-C4' energy: -11.677 flat angles C4'-P-C4' energy: -10.772 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -10.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -73.233823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.233823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.233823 (E_RNA) where: Base-Base interactions energy: -21.456 where: short stacking energy: -18.683 Base-Backbone interact. energy: -0.082 local terms energy: -51.695915 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -11.883 flat angles P-C4'-P energy: -5.061 tors. eta vs tors. theta energy: -3.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -85.566508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.566508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.566508 (E_RNA) where: Base-Base interactions energy: -32.070 where: short stacking energy: -32.070 Base-Backbone interact. energy: -0.086 local terms energy: -53.410436 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -12.628 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -6.199 tors. eta vs tors. theta energy: -5.994 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: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -75.878411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.878411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.878411 (E_RNA) where: Base-Base interactions energy: -30.107 where: short stacking energy: -30.107 Base-Backbone interact. energy: -0.112 local terms energy: -45.659444 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -12.480 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: 2.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -132.945667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.945667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.945667 (E_RNA) where: Base-Base interactions energy: -62.397 where: short stacking energy: -62.397 Base-Backbone interact. energy: -0.004 local terms energy: -70.545337 where: bonds (distance) C4'-P energy: -9.828 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -18.803 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: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -125.540343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.540343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.540343 (E_RNA) where: Base-Base interactions energy: -59.983 where: short stacking energy: -51.110 Base-Backbone interact. energy: 0.936 local terms energy: -66.493057 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -16.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -105.864244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.864244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.864244 (E_RNA) where: Base-Base interactions energy: -40.018 where: short stacking energy: -40.018 Base-Backbone interact. energy: -0.064 local terms energy: -65.781792 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -12.423 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: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -101.658567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.658567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.658567 (E_RNA) where: Base-Base interactions energy: -43.284 where: short stacking energy: -43.284 Base-Backbone interact. energy: -0.096 local terms energy: -58.278443 where: bonds (distance) C4'-P energy: -8.417 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -10.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -85.732894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.732894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.732894 (E_RNA) where: Base-Base interactions energy: -35.938 where: short stacking energy: -27.468 Base-Backbone interact. energy: -0.219 local terms energy: -49.576725 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -10.900 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -1.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -82.214136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.214136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.214136 (E_RNA) where: Base-Base interactions energy: -27.082 where: short stacking energy: -25.693 Base-Backbone interact. energy: -0.314 local terms energy: -54.818115 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -89.929704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.929704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.929704 (E_RNA) where: Base-Base interactions energy: -37.222 where: short stacking energy: -37.222 Base-Backbone interact. energy: -0.036 local terms energy: -52.671065 where: bonds (distance) C4'-P energy: -10.618 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -9.408 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -11.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -74.186853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.186853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.186853 (E_RNA) where: Base-Base interactions energy: -30.243 where: short stacking energy: -30.243 Base-Backbone interact. energy: -0.286 local terms energy: -43.657948 where: bonds (distance) C4'-P energy: -7.693 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -9.929 flat angles P-C4'-P energy: -8.709 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: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -83.825641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.825641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.825641 (E_RNA) where: Base-Base interactions energy: -35.255 where: short stacking energy: -27.447 Base-Backbone interact. energy: -0.111 local terms energy: -48.459673 where: bonds (distance) C4'-P energy: -11.443 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -9.626 flat angles P-C4'-P energy: -6.030 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: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -71.227475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.227475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.227475 (E_RNA) where: Base-Base interactions energy: -22.715 where: short stacking energy: -22.532 Base-Backbone interact. energy: -0.151 local terms energy: -48.361089 where: bonds (distance) C4'-P energy: -11.513 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: 1.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -108.601164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.601164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.601164 (E_RNA) where: Base-Base interactions energy: -43.037 where: short stacking energy: -43.037 Base-Backbone interact. energy: 0.399 local terms energy: -65.962906 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -12.578 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: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -124.810607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.810607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.810607 (E_RNA) where: Base-Base interactions energy: -64.799 where: short stacking energy: -53.404 Base-Backbone interact. energy: -0.079 local terms energy: -59.932475 where: bonds (distance) C4'-P energy: -11.036 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -9.293 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: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -122.776265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.776265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.776265 (E_RNA) where: Base-Base interactions energy: -56.992 where: short stacking energy: -45.806 Base-Backbone interact. energy: -0.056 local terms energy: -65.728034 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -12.893 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: 213 Temperature: 1.050000 Total energy: -97.652524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.652524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.652524 (E_RNA) where: Base-Base interactions energy: -39.936 where: short stacking energy: -39.936 Base-Backbone interact. energy: -0.004 local terms energy: -57.712127 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -9.821 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -9.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -92.955610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.955610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.955610 (E_RNA) where: Base-Base interactions energy: -33.298 where: short stacking energy: -33.298 Base-Backbone interact. energy: -0.199 local terms energy: -59.458627 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -11.537 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -9.436 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: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -92.320504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.320504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.320504 (E_RNA) where: Base-Base interactions energy: -32.718 where: short stacking energy: -32.718 Base-Backbone interact. energy: -0.080 local terms energy: -59.522756 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -11.350 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -11.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -89.150685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.150685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.150685 (E_RNA) where: Base-Base interactions energy: -35.575 where: short stacking energy: -33.896 Base-Backbone interact. energy: -0.057 local terms energy: -53.519410 where: bonds (distance) C4'-P energy: -8.850 bonds (distance) P-C4' energy: -11.771 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -11.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -94.840307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.840307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.840307 (E_RNA) where: Base-Base interactions energy: -36.980 where: short stacking energy: -36.169 Base-Backbone interact. energy: -0.017 local terms energy: -57.842936 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -6.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -72.739127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.739127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.739127 (E_RNA) where: Base-Base interactions energy: -18.251 where: short stacking energy: -17.442 Base-Backbone interact. energy: -0.634 local terms energy: -53.854084 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -12.646 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -5.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -80.952736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.952736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.952736 (E_RNA) where: Base-Base interactions energy: -22.810 where: short stacking energy: -22.810 Base-Backbone interact. energy: -0.045 local terms energy: -58.098166 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -8.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -118.758966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.758966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.758966 (E_RNA) where: Base-Base interactions energy: -50.628 where: short stacking energy: -45.910 Base-Backbone interact. energy: -0.123 local terms energy: -68.007469 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -11.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -134.714476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.714476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.714476 (E_RNA) where: Base-Base interactions energy: -65.418 where: short stacking energy: -56.808 Base-Backbone interact. energy: 0.680 local terms energy: -69.975926 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -17.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -111.325843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.325843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.325843 (E_RNA) where: Base-Base interactions energy: -50.381 where: short stacking energy: -48.480 Base-Backbone interact. energy: -0.117 local terms energy: -60.827334 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -9.676 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -13.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -90.556556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.556556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.556556 (E_RNA) where: Base-Base interactions energy: -37.111 where: short stacking energy: -33.930 Base-Backbone interact. energy: 1.511 local terms energy: -54.956559 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -3.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -93.868263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.868263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.868263 (E_RNA) where: Base-Base interactions energy: -36.818 where: short stacking energy: -36.818 Base-Backbone interact. energy: -0.149 local terms energy: -56.900720 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -11.869 flat angles P-C4'-P energy: -10.211 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: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -105.621519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.621519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.621519 (E_RNA) where: Base-Base interactions energy: -42.599 where: short stacking energy: -42.599 Base-Backbone interact. energy: -0.217 local terms energy: -62.805491 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -11.761 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -83.593729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.593729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.593729 (E_RNA) where: Base-Base interactions energy: -27.678 where: short stacking energy: -27.678 Base-Backbone interact. energy: -0.295 local terms energy: -55.620225 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -10.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -68.824010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.824010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.824010 (E_RNA) where: Base-Base interactions energy: -24.690 where: short stacking energy: -22.637 Base-Backbone interact. energy: -0.292 local terms energy: -43.842312 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -12.101 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: 1.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -76.978731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.978731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.978731 (E_RNA) where: Base-Base interactions energy: -24.415 where: short stacking energy: -24.415 Base-Backbone interact. energy: -0.056 local terms energy: -52.507326 where: bonds (distance) C4'-P energy: -11.185 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -11.014 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -68.613766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.613766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.613766 (E_RNA) where: Base-Base interactions energy: -24.756 where: short stacking energy: -24.756 Base-Backbone interact. energy: -0.216 local terms energy: -43.642361 where: bonds (distance) C4'-P energy: -8.756 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -5.441 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: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -122.424164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.424164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.424164 (E_RNA) where: Base-Base interactions energy: -57.966 where: short stacking energy: -51.032 Base-Backbone interact. energy: -0.255 local terms energy: -64.203681 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -11.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -140.080328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.080328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.080328 (E_RNA) where: Base-Base interactions energy: -66.625 where: short stacking energy: -66.625 Base-Backbone interact. energy: -0.000 local terms energy: -73.455137 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -121.577555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.577555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.577555 (E_RNA) where: Base-Base interactions energy: -52.953 where: short stacking energy: -44.025 Base-Backbone interact. energy: -0.045 local terms energy: -68.580265 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -10.645 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: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -104.480757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.480757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.480757 (E_RNA) where: Base-Base interactions energy: -40.821 where: short stacking energy: -40.821 Base-Backbone interact. energy: -0.002 local terms energy: -63.658511 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -10.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -90.117545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.117545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.117545 (E_RNA) where: Base-Base interactions energy: -36.267 where: short stacking energy: -36.267 Base-Backbone interact. energy: -0.154 local terms energy: -53.696608 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -6.833 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -9.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -85.116189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.116189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.116189 (E_RNA) where: Base-Base interactions energy: -25.347 where: short stacking energy: -24.174 Base-Backbone interact. energy: -0.079 local terms energy: -59.690028 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -10.031 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -7.110 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: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -86.899081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.899081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.899081 (E_RNA) where: Base-Base interactions energy: -28.636 where: short stacking energy: -28.636 Base-Backbone interact. energy: -0.285 local terms energy: -57.977990 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -7.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -77.880262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.880262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.880262 (E_RNA) where: Base-Base interactions energy: -31.742 where: short stacking energy: -31.742 Base-Backbone interact. energy: -0.137 local terms energy: -46.001292 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -10.858 flat angles P-C4'-P energy: -5.496 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: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -74.447515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.447515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.447515 (E_RNA) where: Base-Base interactions energy: -26.530 where: short stacking energy: -26.530 Base-Backbone interact. energy: -0.265 local terms energy: -47.652780 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -11.520 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -4.980 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: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -67.473476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.473476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.473476 (E_RNA) where: Base-Base interactions energy: -25.220 where: short stacking energy: -25.220 Base-Backbone interact. energy: -0.367 local terms energy: -41.886857 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -7.073 flat angles P-C4'-P energy: -5.547 tors. eta vs tors. theta energy: -4.725 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: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -131.423788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.423788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.423788 (E_RNA) where: Base-Base interactions energy: -61.670 where: short stacking energy: -51.579 Base-Backbone interact. energy: -0.043 local terms energy: -69.710569 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -14.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -112.992955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.992955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.992955 (E_RNA) where: Base-Base interactions energy: -42.777 where: short stacking energy: -42.777 Base-Backbone interact. energy: -0.039 local terms energy: -70.176188 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -12.354 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: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -110.068987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.068987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.068987 (E_RNA) where: Base-Base interactions energy: -51.245 where: short stacking energy: -40.865 Base-Backbone interact. energy: -0.219 local terms energy: -58.605037 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -6.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -119.926940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.926940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.926940 (E_RNA) where: Base-Base interactions energy: -56.236 where: short stacking energy: -47.236 Base-Backbone interact. energy: -0.030 local terms energy: -63.660747 where: bonds (distance) C4'-P energy: -10.696 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -13.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -102.287960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.287960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.287960 (E_RNA) where: Base-Base interactions energy: -41.352 where: short stacking energy: -30.772 Base-Backbone interact. energy: -0.483 local terms energy: -60.452304 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -11.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -98.976110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.976110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.976110 (E_RNA) where: Base-Base interactions energy: -38.705 where: short stacking energy: -38.705 Base-Backbone interact. energy: -0.053 local terms energy: -60.217552 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -11.836 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: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -78.687199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.687199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.687199 (E_RNA) where: Base-Base interactions energy: -22.922 where: short stacking energy: -22.922 Base-Backbone interact. energy: -0.058 local terms energy: -55.706794 where: bonds (distance) C4'-P energy: -10.016 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -4.344 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: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -78.884386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.884386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.884386 (E_RNA) where: Base-Base interactions energy: -28.744 where: short stacking energy: -27.056 Base-Backbone interact. energy: -0.067 local terms energy: -50.073504 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -11.084 flat angles P-C4'-P energy: -8.570 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: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -70.241157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.241157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.241157 (E_RNA) where: Base-Base interactions energy: -21.064 where: short stacking energy: -15.874 Base-Backbone interact. energy: -0.179 local terms energy: -48.998057 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -9.446 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -71.430181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.430181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.430181 (E_RNA) where: Base-Base interactions energy: -30.494 where: short stacking energy: -30.494 Base-Backbone interact. energy: -0.019 local terms energy: -40.917392 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -9.911 flat angles P-C4'-P energy: -3.909 tors. eta vs tors. theta energy: -1.883 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: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -118.601554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.601554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.601554 (E_RNA) where: Base-Base interactions energy: -47.923 where: short stacking energy: -47.923 Base-Backbone interact. energy: -0.065 local terms energy: -70.613924 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -16.625 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: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -108.593090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.593090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.593090 (E_RNA) where: Base-Base interactions energy: -46.139 where: short stacking energy: -40.996 Base-Backbone interact. energy: -1.830 local terms energy: -60.624159 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -8.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -114.708862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.708862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.708862 (E_RNA) where: Base-Base interactions energy: -52.116 where: short stacking energy: -52.116 Base-Backbone interact. energy: -0.874 local terms energy: -61.719024 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -10.459 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: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -99.654412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.654412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.654412 (E_RNA) where: Base-Base interactions energy: -39.561 where: short stacking energy: -39.561 Base-Backbone interact. energy: -0.055 local terms energy: -60.038520 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -7.937 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -9.300 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: 217 Temperature: 1.100000 Total energy: -94.016318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.016318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.016318 (E_RNA) where: Base-Base interactions energy: -35.522 where: short stacking energy: -36.422 Base-Backbone interact. energy: 0.327 local terms energy: -58.820527 where: bonds (distance) C4'-P energy: -7.833 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -8.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -94.640640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.640640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.640640 (E_RNA) where: Base-Base interactions energy: -36.654 where: short stacking energy: -31.983 Base-Backbone interact. energy: -0.203 local terms energy: -57.784359 where: bonds (distance) C4'-P energy: -11.637 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -3.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -79.855866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.855866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.855866 (E_RNA) where: Base-Base interactions energy: -23.197 where: short stacking energy: -23.197 Base-Backbone interact. energy: -0.146 local terms energy: -56.513109 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -4.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -76.817814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.817814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.817814 (E_RNA) where: Base-Base interactions energy: -30.873 where: short stacking energy: -30.873 Base-Backbone interact. energy: -0.071 local terms energy: -45.873951 where: bonds (distance) C4'-P energy: -10.371 bonds (distance) P-C4' energy: -10.607 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -4.287 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: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -80.952749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.952749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.952749 (E_RNA) where: Base-Base interactions energy: -36.720 where: short stacking energy: -32.563 Base-Backbone interact. energy: -0.038 local terms energy: -44.194068 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -9.817 flat angles C4'-P-C4' energy: -9.415 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -4.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -69.782856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.782856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.782856 (E_RNA) where: Base-Base interactions energy: -22.357 where: short stacking energy: -14.909 Base-Backbone interact. energy: -0.233 local terms energy: -47.192676 where: bonds (distance) C4'-P energy: -10.964 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: 2.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -127.218508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.218508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.218508 (E_RNA) where: Base-Base interactions energy: -55.104 where: short stacking energy: -55.104 Base-Backbone interact. energy: -0.074 local terms energy: -72.039790 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -15.629 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: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -137.169466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.169466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.169466 (E_RNA) where: Base-Base interactions energy: -60.241 where: short stacking energy: -53.132 Base-Backbone interact. energy: -0.073 local terms energy: -76.855163 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -110.267797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.267797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.267797 (E_RNA) where: Base-Base interactions energy: -49.762 where: short stacking energy: -48.657 Base-Backbone interact. energy: -0.232 local terms energy: -60.273172 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -9.360 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -14.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -101.110508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.110508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.110508 (E_RNA) where: Base-Base interactions energy: -32.938 where: short stacking energy: -32.938 Base-Backbone interact. energy: -0.102 local terms energy: -68.070139 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -9.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -93.144834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.144834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.144834 (E_RNA) where: Base-Base interactions energy: -30.420 where: short stacking energy: -30.420 Base-Backbone interact. energy: -0.117 local terms energy: -62.608201 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -6.263 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: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -83.090161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.090161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.090161 (E_RNA) where: Base-Base interactions energy: -31.197 where: short stacking energy: -31.197 Base-Backbone interact. energy: -0.161 local terms energy: -51.732326 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -4.346 tors. eta vs tors. theta energy: -4.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -73.503617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.503617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.503617 (E_RNA) where: Base-Base interactions energy: -29.799 where: short stacking energy: -19.368 Base-Backbone interact. energy: -0.269 local terms energy: -43.436091 where: bonds (distance) C4'-P energy: -11.005 bonds (distance) P-C4' energy: -10.486 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -75.726802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.726802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.726802 (E_RNA) where: Base-Base interactions energy: -27.026 where: short stacking energy: -27.026 Base-Backbone interact. energy: -0.236 local terms energy: -48.464613 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -3.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -68.437290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.437290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.437290 (E_RNA) where: Base-Base interactions energy: -18.489 where: short stacking energy: -18.489 Base-Backbone interact. energy: -0.088 local terms energy: -49.860740 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -9.937 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -4.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -73.493382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.493382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.493382 (E_RNA) where: Base-Base interactions energy: -26.086 where: short stacking energy: -18.894 Base-Backbone interact. energy: -0.066 local terms energy: -47.340837 where: bonds (distance) C4'-P energy: -4.996 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -4.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -131.076008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.076008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.076008 (E_RNA) where: Base-Base interactions energy: -59.115 where: short stacking energy: -59.115 Base-Backbone interact. energy: 0.001 local terms energy: -71.961502 where: bonds (distance) C4'-P energy: -10.566 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -131.185349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.185349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.185349 (E_RNA) where: Base-Base interactions energy: -53.380 where: short stacking energy: -53.380 Base-Backbone interact. energy: -0.002 local terms energy: -77.803451 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -15.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -109.007364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.007364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.007364 (E_RNA) where: Base-Base interactions energy: -51.146 where: short stacking energy: -48.514 Base-Backbone interact. energy: -0.100 local terms energy: -57.761722 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -12.498 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -8.314 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: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -103.681267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.681267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.681267 (E_RNA) where: Base-Base interactions energy: -45.076 where: short stacking energy: -45.076 Base-Backbone interact. energy: -0.035 local terms energy: -58.570765 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -12.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -100.161254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.161254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.161254 (E_RNA) where: Base-Base interactions energy: -42.991 where: short stacking energy: -42.991 Base-Backbone interact. energy: -0.180 local terms energy: -56.990655 where: bonds (distance) C4'-P energy: -7.790 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -8.803 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: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -81.131628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.131628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.131628 (E_RNA) where: Base-Base interactions energy: -27.229 where: short stacking energy: -19.194 Base-Backbone interact. energy: -0.110 local terms energy: -53.793094 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -12.573 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -1.904 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: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -72.741724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.741724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.741724 (E_RNA) where: Base-Base interactions energy: -20.169 where: short stacking energy: -20.169 Base-Backbone interact. energy: -0.357 local terms energy: -52.215765 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -0.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -81.485417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.485417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.485417 (E_RNA) where: Base-Base interactions energy: -30.337 where: short stacking energy: -30.337 Base-Backbone interact. energy: -0.069 local terms energy: -51.079561 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -3.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -78.868024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.868024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.868024 (E_RNA) where: Base-Base interactions energy: -29.719 where: short stacking energy: -29.719 Base-Backbone interact. energy: -0.359 local terms energy: -48.789722 where: bonds (distance) C4'-P energy: -11.111 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -10.210 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -5.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -72.599945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.599945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.599945 (E_RNA) where: Base-Base interactions energy: -19.953 where: short stacking energy: -19.953 Base-Backbone interact. energy: -0.138 local terms energy: -52.508931 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: 2.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -128.309457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.309457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.309457 (E_RNA) where: Base-Base interactions energy: -55.263 where: short stacking energy: -54.596 Base-Backbone interact. energy: -0.178 local terms energy: -72.868029 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -17.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -117.584172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.584172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.584172 (E_RNA) where: Base-Base interactions energy: -50.402 where: short stacking energy: -50.402 Base-Backbone interact. energy: -0.055 local terms energy: -67.126897 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -5.155 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -103.600298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.600298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.600298 (E_RNA) where: Base-Base interactions energy: -42.071 where: short stacking energy: -41.280 Base-Backbone interact. energy: -0.313 local terms energy: -61.216669 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -10.956 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: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -96.052133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.052133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.052133 (E_RNA) where: Base-Base interactions energy: -47.834 where: short stacking energy: -41.430 Base-Backbone interact. energy: -1.175 local terms energy: -47.043219 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -10.672 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -7.661 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: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -97.604571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.604571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.604571 (E_RNA) where: Base-Base interactions energy: -40.091 where: short stacking energy: -33.526 Base-Backbone interact. energy: -0.017 local terms energy: -57.497030 where: bonds (distance) C4'-P energy: -9.604 bonds (distance) P-C4' energy: -11.721 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -8.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -87.293591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.293591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.293591 (E_RNA) where: Base-Base interactions energy: -32.888 where: short stacking energy: -32.888 Base-Backbone interact. energy: -0.184 local terms energy: -54.222336 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -11.022 flat angles C4'-P-C4' energy: -9.904 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -6.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -81.088018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.088018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.088018 (E_RNA) where: Base-Base interactions energy: -28.058 where: short stacking energy: -28.058 Base-Backbone interact. energy: 0.801 local terms energy: -53.831065 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -5.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -72.909893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.909893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.909893 (E_RNA) where: Base-Base interactions energy: -21.868 where: short stacking energy: -21.868 Base-Backbone interact. energy: -0.179 local terms energy: -50.862760 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -8.253 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -1.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -66.995446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.995446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.995446 (E_RNA) where: Base-Base interactions energy: -17.027 where: short stacking energy: -15.841 Base-Backbone interact. energy: -0.009 local terms energy: -49.959992 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -13.587 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -8.712 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: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -74.105580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.105580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.105580 (E_RNA) where: Base-Base interactions energy: -28.795 where: short stacking energy: -28.795 Base-Backbone interact. energy: -0.063 local terms energy: -45.248437 where: bonds (distance) C4'-P energy: -9.343 bonds (distance) P-C4' energy: -11.844 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -7.896 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: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -127.679630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.679630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.679630 (E_RNA) where: Base-Base interactions energy: -54.702 where: short stacking energy: -54.702 Base-Backbone interact. energy: -0.132 local terms energy: -72.845769 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -123.994569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.994569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.994569 (E_RNA) where: Base-Base interactions energy: -52.693 where: short stacking energy: -52.693 Base-Backbone interact. energy: -0.033 local terms energy: -71.268540 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -16.966 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: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -103.856259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.856259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.856259 (E_RNA) where: Base-Base interactions energy: -44.075 where: short stacking energy: -44.075 Base-Backbone interact. energy: -0.047 local terms energy: -59.733402 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -4.082 tors. eta vs tors. theta energy: -11.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -97.989970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.989970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.989970 (E_RNA) where: Base-Base interactions energy: -36.373 where: short stacking energy: -36.373 Base-Backbone interact. energy: -0.022 local terms energy: -61.594760 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -11.789 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -8.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -95.344619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.344619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.344619 (E_RNA) where: Base-Base interactions energy: -33.109 where: short stacking energy: -33.109 Base-Backbone interact. energy: -0.076 local terms energy: -62.159572 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -9.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -87.424800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.424800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.424800 (E_RNA) where: Base-Base interactions energy: -36.911 where: short stacking energy: -36.911 Base-Backbone interact. energy: -0.018 local terms energy: -50.496465 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -12.079 flat angles C4'-P-C4' energy: -9.169 flat angles P-C4'-P energy: -4.929 tors. eta vs tors. theta energy: -9.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -79.568411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.568411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.568411 (E_RNA) where: Base-Base interactions energy: -20.905 where: short stacking energy: -20.905 Base-Backbone interact. energy: -0.019 local terms energy: -58.643478 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -77.705610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.705610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.705610 (E_RNA) where: Base-Base interactions energy: -24.351 where: short stacking energy: -17.403 Base-Backbone interact. energy: -0.158 local terms energy: -53.196341 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -2.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -66.524192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.524192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.524192 (E_RNA) where: Base-Base interactions energy: -19.966 where: short stacking energy: -19.966 Base-Backbone interact. energy: 0.209 local terms energy: -46.766490 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -10.786 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: 2.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -71.597467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.597467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.597467 (E_RNA) where: Base-Base interactions energy: -25.423 where: short stacking energy: -25.301 Base-Backbone interact. energy: -0.170 local terms energy: -46.003890 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -7.399 flat angles P-C4'-P energy: -8.865 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: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -138.516965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.516965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.516965 (E_RNA) where: Base-Base interactions energy: -65.391 where: short stacking energy: -65.391 Base-Backbone interact. energy: -0.000 local terms energy: -73.125668 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -123.780854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.780854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.780854 (E_RNA) where: Base-Base interactions energy: -52.549 where: short stacking energy: -38.410 Base-Backbone interact. energy: -0.803 local terms energy: -70.429238 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -10.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -114.105676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.105676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.105676 (E_RNA) where: Base-Base interactions energy: -51.401 where: short stacking energy: -43.983 Base-Backbone interact. energy: -0.092 local terms energy: -62.613044 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -9.046 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -16.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -112.014637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.014637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.014637 (E_RNA) where: Base-Base interactions energy: -43.752 where: short stacking energy: -43.752 Base-Backbone interact. energy: -0.000 local terms energy: -68.262332 where: bonds (distance) C4'-P energy: -11.048 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -18.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -94.851301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.851301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.851301 (E_RNA) where: Base-Base interactions energy: -45.970 where: short stacking energy: -41.020 Base-Backbone interact. energy: -0.002 local terms energy: -48.878903 where: bonds (distance) C4'-P energy: -11.360 bonds (distance) P-C4' energy: -11.443 flat angles C4'-P-C4' energy: -8.202 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -9.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -85.113882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.113882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.113882 (E_RNA) where: Base-Base interactions energy: -28.381 where: short stacking energy: -28.381 Base-Backbone interact. energy: -0.082 local terms energy: -56.650841 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -69.133411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.133411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.133411 (E_RNA) where: Base-Base interactions energy: -22.063 where: short stacking energy: -14.503 Base-Backbone interact. energy: -0.286 local terms energy: -46.784234 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -7.551 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: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -68.128210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.128210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.128210 (E_RNA) where: Base-Base interactions energy: -20.971 where: short stacking energy: -20.971 Base-Backbone interact. energy: -0.694 local terms energy: -46.463828 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -7.619 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: 2.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -69.709984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.709984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.709984 (E_RNA) where: Base-Base interactions energy: -26.298 where: short stacking energy: -26.298 Base-Backbone interact. energy: -0.458 local terms energy: -42.954074 where: bonds (distance) C4'-P energy: -9.053 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -7.635 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -1.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -68.460734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.460734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.460734 (E_RNA) where: Base-Base interactions energy: -11.629 where: short stacking energy: -11.629 Base-Backbone interact. energy: -0.026 local terms energy: -56.805637 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -11.124 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -3.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -138.062682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.062682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.062682 (E_RNA) where: Base-Base interactions energy: -59.344 where: short stacking energy: -59.344 Base-Backbone interact. energy: -0.010 local terms energy: -78.707922 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -11.159 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: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -120.817555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.817555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.817555 (E_RNA) where: Base-Base interactions energy: -52.883 where: short stacking energy: -52.883 Base-Backbone interact. energy: -0.054 local terms energy: -67.880474 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -14.054 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: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -106.290947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.290947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.290947 (E_RNA) where: Base-Base interactions energy: -42.910 where: short stacking energy: -40.430 Base-Backbone interact. energy: -0.046 local terms energy: -63.334738 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -12.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -102.009750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.009750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.009750 (E_RNA) where: Base-Base interactions energy: -40.615 where: short stacking energy: -40.615 Base-Backbone interact. energy: -0.014 local terms energy: -61.380960 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -11.895 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: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -95.123416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.123416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.123416 (E_RNA) where: Base-Base interactions energy: -40.196 where: short stacking energy: -40.088 Base-Backbone interact. energy: -0.024 local terms energy: -54.903633 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -10.586 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -6.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -81.105516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.105516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.105516 (E_RNA) where: Base-Base interactions energy: -32.015 where: short stacking energy: -32.015 Base-Backbone interact. energy: -0.028 local terms energy: -49.062988 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -11.879 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -75.199518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.199518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.199518 (E_RNA) where: Base-Base interactions energy: -31.378 where: short stacking energy: -23.123 Base-Backbone interact. energy: -0.644 local terms energy: -43.177482 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -7.144 flat angles P-C4'-P energy: -4.621 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: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -69.415925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.415925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.415925 (E_RNA) where: Base-Base interactions energy: -23.045 where: short stacking energy: -20.402 Base-Backbone interact. energy: -0.824 local terms energy: -45.547032 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -9.706 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: 2.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -74.048777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.048777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.048777 (E_RNA) where: Base-Base interactions energy: -25.997 where: short stacking energy: -25.997 Base-Backbone interact. energy: -0.209 local terms energy: -47.842549 where: bonds (distance) C4'-P energy: -9.645 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -10.520 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -4.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -69.091097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.091097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.091097 (E_RNA) where: Base-Base interactions energy: -23.737 where: short stacking energy: -23.239 Base-Backbone interact. energy: -0.280 local terms energy: -45.074122 where: bonds (distance) C4'-P energy: -9.873 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -11.065 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -2.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -123.758795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.758795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.758795 (E_RNA) where: Base-Base interactions energy: -53.181 where: short stacking energy: -52.629 Base-Backbone interact. energy: -0.196 local terms energy: -70.381613 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -16.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -108.277097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.277097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.277097 (E_RNA) where: Base-Base interactions energy: -46.605 where: short stacking energy: -43.895 Base-Backbone interact. energy: -0.236 local terms energy: -61.435872 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -7.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -101.368314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.368314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.368314 (E_RNA) where: Base-Base interactions energy: -41.655 where: short stacking energy: -36.750 Base-Backbone interact. energy: -0.474 local terms energy: -59.239378 where: bonds (distance) C4'-P energy: -11.242 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: -11.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -103.600781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.600781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.600781 (E_RNA) where: Base-Base interactions energy: -44.767 where: short stacking energy: -44.767 Base-Backbone interact. energy: -0.197 local terms energy: -58.636739 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -9.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -85.890081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.890081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.890081 (E_RNA) where: Base-Base interactions energy: -39.455 where: short stacking energy: -28.516 Base-Backbone interact. energy: -0.370 local terms energy: -46.065095 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -10.840 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -0.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -82.605665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.605665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.605665 (E_RNA) where: Base-Base interactions energy: -25.986 where: short stacking energy: -25.637 Base-Backbone interact. energy: -0.543 local terms energy: -56.076229 where: bonds (distance) C4'-P energy: -10.650 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -11.451 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: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -79.615316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.615316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.615316 (E_RNA) where: Base-Base interactions energy: -25.515 where: short stacking energy: -25.515 Base-Backbone interact. energy: 1.412 local terms energy: -55.512472 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -6.353 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: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -83.995180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.995180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.995180 (E_RNA) where: Base-Base interactions energy: -34.815 where: short stacking energy: -33.564 Base-Backbone interact. energy: -0.140 local terms energy: -49.040250 where: bonds (distance) C4'-P energy: -10.087 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -11.723 flat angles P-C4'-P energy: -3.967 tors. eta vs tors. theta energy: -7.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -84.345195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.345195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.345195 (E_RNA) where: Base-Base interactions energy: -33.377 where: short stacking energy: -33.377 Base-Backbone interact. energy: -0.006 local terms energy: -50.962191 where: bonds (distance) C4'-P energy: -11.398 bonds (distance) P-C4' energy: -8.350 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -11.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -71.858808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.858808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.858808 (E_RNA) where: Base-Base interactions energy: -24.267 where: short stacking energy: -15.635 Base-Backbone interact. energy: -0.164 local terms energy: -47.428192 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: 3.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -114.108802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.108802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.108802 (E_RNA) where: Base-Base interactions energy: -46.423 where: short stacking energy: -45.640 Base-Backbone interact. energy: -0.078 local terms energy: -67.607646 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -11.971 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -120.528097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.528097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.528097 (E_RNA) where: Base-Base interactions energy: -54.398 where: short stacking energy: -54.398 Base-Backbone interact. energy: -0.082 local terms energy: -66.048875 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -17.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -107.602034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.602034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.602034 (E_RNA) where: Base-Base interactions energy: -42.913 where: short stacking energy: -39.656 Base-Backbone interact. energy: -0.110 local terms energy: -64.579450 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -13.517 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: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -96.914514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.914514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.914514 (E_RNA) where: Base-Base interactions energy: -33.951 where: short stacking energy: -29.983 Base-Backbone interact. energy: -0.169 local terms energy: -62.794608 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -10.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -90.754973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.754973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.754973 (E_RNA) where: Base-Base interactions energy: -31.519 where: short stacking energy: -31.519 Base-Backbone interact. energy: -1.324 local terms energy: -57.911874 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -5.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -84.013674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.013674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.013674 (E_RNA) where: Base-Base interactions energy: -31.276 where: short stacking energy: -29.779 Base-Backbone interact. energy: -0.100 local terms energy: -52.638424 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -10.073 flat angles C4'-P-C4' energy: -11.863 flat angles P-C4'-P energy: -11.390 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: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -86.812639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.812639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.812639 (E_RNA) where: Base-Base interactions energy: -27.871 where: short stacking energy: -23.605 Base-Backbone interact. energy: -0.090 local terms energy: -58.851806 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -10.742 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: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -62.400800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.400800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.400800 (E_RNA) where: Base-Base interactions energy: -14.220 where: short stacking energy: -14.220 Base-Backbone interact. energy: -0.205 local terms energy: -47.976630 where: bonds (distance) C4'-P energy: -10.477 bonds (distance) P-C4' energy: -10.903 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -9.506 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: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -72.771165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.771165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.771165 (E_RNA) where: Base-Base interactions energy: -21.919 where: short stacking energy: -21.919 Base-Backbone interact. energy: -0.047 local terms energy: -50.805004 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -9.231 flat angles C4'-P-C4' energy: -12.573 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -5.042 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: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -81.589175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.589175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.589175 (E_RNA) where: Base-Base interactions energy: -28.034 where: short stacking energy: -28.434 Base-Backbone interact. energy: -0.078 local terms energy: -53.477389 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -11.547 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -127.602283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.602283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.602283 (E_RNA) where: Base-Base interactions energy: -61.566 where: short stacking energy: -40.986 Base-Backbone interact. energy: -0.192 local terms energy: -65.844730 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -8.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -122.535861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.535861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.535861 (E_RNA) where: Base-Base interactions energy: -57.155 where: short stacking energy: -37.534 Base-Backbone interact. energy: -0.029 local terms energy: -65.352310 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -10.519 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: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -114.106159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.106159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.106159 (E_RNA) where: Base-Base interactions energy: -45.180 where: short stacking energy: -45.180 Base-Backbone interact. energy: -0.123 local terms energy: -68.803304 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -8.704 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: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -97.589513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.589513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.589513 (E_RNA) where: Base-Base interactions energy: -34.721 where: short stacking energy: -34.721 Base-Backbone interact. energy: 0.104 local terms energy: -62.971813 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: -7.900 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: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -114.535701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.535701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.535701 (E_RNA) where: Base-Base interactions energy: -48.550 where: short stacking energy: -48.550 Base-Backbone interact. energy: -0.076 local terms energy: -65.909971 where: bonds (distance) C4'-P energy: -10.481 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -13.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -80.602702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.602702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.602702 (E_RNA) where: Base-Base interactions energy: -27.611 where: short stacking energy: -24.426 Base-Backbone interact. energy: -0.140 local terms energy: -52.851872 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -9.068 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: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -84.445244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.445244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.445244 (E_RNA) where: Base-Base interactions energy: -31.361 where: short stacking energy: -31.361 Base-Backbone interact. energy: -0.053 local terms energy: -53.030931 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -6.492 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: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -79.229412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.229412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.229412 (E_RNA) where: Base-Base interactions energy: -30.952 where: short stacking energy: -30.354 Base-Backbone interact. energy: -0.881 local terms energy: -47.396249 where: bonds (distance) C4'-P energy: -9.290 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -8.123 flat angles P-C4'-P energy: -4.919 tors. eta vs tors. theta energy: -8.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -81.144317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.144317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.144317 (E_RNA) where: Base-Base interactions energy: -36.752 where: short stacking energy: -36.752 Base-Backbone interact. energy: -0.098 local terms energy: -44.294267 where: bonds (distance) C4'-P energy: -7.094 bonds (distance) P-C4' energy: -11.917 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -68.428609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.428609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.428609 (E_RNA) where: Base-Base interactions energy: -24.841 where: short stacking energy: -24.841 Base-Backbone interact. energy: -0.221 local terms energy: -43.366655 where: bonds (distance) C4'-P energy: -9.069 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -10.751 flat angles P-C4'-P energy: -5.435 tors. eta vs tors. theta energy: -2.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -109.436682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.436682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.436682 (E_RNA) where: Base-Base interactions energy: -45.602 where: short stacking energy: -45.575 Base-Backbone interact. energy: 0.110 local terms energy: -63.944678 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -10.395 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -11.390 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: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -117.480585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.480585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.480585 (E_RNA) where: Base-Base interactions energy: -49.749 where: short stacking energy: -49.749 Base-Backbone interact. energy: -0.002 local terms energy: -67.729775 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -13.637 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: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -143.021103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.021103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.021103 (E_RNA) where: Base-Base interactions energy: -74.540 where: short stacking energy: -47.709 Base-Backbone interact. energy: -0.163 local terms energy: -68.317298 where: bonds (distance) C4'-P energy: -11.384 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -113.560705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.560705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.560705 (E_RNA) where: Base-Base interactions energy: -49.310 where: short stacking energy: -47.773 Base-Backbone interact. energy: -0.021 local terms energy: -64.230119 where: bonds (distance) C4'-P energy: -11.255 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -14.013 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: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -90.772707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.772707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.772707 (E_RNA) where: Base-Base interactions energy: -38.162 where: short stacking energy: -29.444 Base-Backbone interact. energy: -0.349 local terms energy: -52.261353 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -12.009 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -5.548 tors. eta vs tors. theta energy: -4.439 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: 227 Temperature: 1.150000 Total energy: -94.050122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.050122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.050122 (E_RNA) where: Base-Base interactions energy: -37.033 where: short stacking energy: -37.033 Base-Backbone interact. energy: -0.082 local terms energy: -56.935112 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -6.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -77.355696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.355696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.355696 (E_RNA) where: Base-Base interactions energy: -27.278 where: short stacking energy: -25.112 Base-Backbone interact. energy: -0.425 local terms energy: -49.653213 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -10.434 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -0.953 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: 227 Temperature: 1.250000 Total energy: -75.561719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.561719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.561719 (E_RNA) where: Base-Base interactions energy: -31.295 where: short stacking energy: -25.704 Base-Backbone interact. energy: -0.757 local terms energy: -43.509259 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -11.186 flat angles P-C4'-P energy: -4.612 tors. eta vs tors. theta energy: -4.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -77.974793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.974793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.974793 (E_RNA) where: Base-Base interactions energy: -30.169 where: short stacking energy: -28.916 Base-Backbone interact. energy: -0.266 local terms energy: -47.539579 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -1.892 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -6.288 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: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -74.254683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.254683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.254683 (E_RNA) where: Base-Base interactions energy: -23.555 where: short stacking energy: -23.555 Base-Backbone interact. energy: -0.222 local terms energy: -50.477325 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -10.248 flat angles P-C4'-P energy: -7.548 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: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -103.780261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.780261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.780261 (E_RNA) where: Base-Base interactions energy: -44.452 where: short stacking energy: -38.415 Base-Backbone interact. energy: 0.312 local terms energy: -59.640706 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -11.178 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -7.713 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: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -129.781646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.781646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.781646 (E_RNA) where: Base-Base interactions energy: -65.961 where: short stacking energy: -48.678 Base-Backbone interact. energy: -0.049 local terms energy: -63.771205 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -10.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -144.176297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.176297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.176297 (E_RNA) where: Base-Base interactions energy: -74.166 where: short stacking energy: -56.059 Base-Backbone interact. energy: -0.005 local terms energy: -70.005468 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -6.993 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: 228 Temperature: 1.050000 Total energy: -107.679943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.679943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.679943 (E_RNA) where: Base-Base interactions energy: -44.716 where: short stacking energy: -44.716 Base-Backbone interact. energy: -0.168 local terms energy: -62.796400 where: bonds (distance) C4'-P energy: -9.715 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -11.545 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -14.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -86.004812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.004812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.004812 (E_RNA) where: Base-Base interactions energy: -32.589 where: short stacking energy: -32.189 Base-Backbone interact. energy: -0.117 local terms energy: -53.298752 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -7.363 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: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -79.455574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.455574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.455574 (E_RNA) where: Base-Base interactions energy: -25.088 where: short stacking energy: -21.573 Base-Backbone interact. energy: -0.054 local terms energy: -54.313783 where: bonds (distance) C4'-P energy: -9.273 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -5.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -84.322542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.322542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.322542 (E_RNA) where: Base-Base interactions energy: -29.401 where: short stacking energy: -29.401 Base-Backbone interact. energy: -0.004 local terms energy: -54.917686 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -10.503 flat angles P-C4'-P energy: -5.140 tors. eta vs tors. theta energy: -10.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -65.795452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.795452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.795452 (E_RNA) where: Base-Base interactions energy: -23.816 where: short stacking energy: -19.012 Base-Backbone interact. energy: -0.261 local terms energy: -41.718919 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -6.460 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: 1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -73.159028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.159028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.159028 (E_RNA) where: Base-Base interactions energy: -25.089 where: short stacking energy: -25.089 Base-Backbone interact. energy: -0.087 local terms energy: -47.982990 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -10.399 flat angles C4'-P-C4' energy: -11.718 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -3.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -65.216832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.216832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.216832 (E_RNA) where: Base-Base interactions energy: -26.819 where: short stacking energy: -22.385 Base-Backbone interact. energy: -0.201 local terms energy: -38.196853 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -10.736 flat angles C4'-P-C4' energy: -8.283 flat angles P-C4'-P energy: -6.388 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: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -120.238109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.238109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.238109 (E_RNA) where: Base-Base interactions energy: -53.912 where: short stacking energy: -44.636 Base-Backbone interact. energy: -0.208 local terms energy: -66.117761 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -11.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -138.891551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.891551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.891551 (E_RNA) where: Base-Base interactions energy: -76.712 where: short stacking energy: -52.833 Base-Backbone interact. energy: -0.144 local terms energy: -62.036429 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -11.711 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -11.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -102.837885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.837885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.837885 (E_RNA) where: Base-Base interactions energy: -50.237 where: short stacking energy: -42.959 Base-Backbone interact. energy: -0.196 local terms energy: -52.404776 where: bonds (distance) C4'-P energy: -9.881 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -7.471 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: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -99.027897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.027897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.027897 (E_RNA) where: Base-Base interactions energy: -43.998 where: short stacking energy: -43.998 Base-Backbone interact. energy: -0.274 local terms energy: -54.755844 where: bonds (distance) C4'-P energy: -10.312 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -8.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -93.585820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.585820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.585820 (E_RNA) where: Base-Base interactions energy: -40.673 where: short stacking energy: -39.390 Base-Backbone interact. energy: -0.074 local terms energy: -52.838796 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -12.289 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -3.651 tors. eta vs tors. theta energy: -7.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -89.530752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.530752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.530752 (E_RNA) where: Base-Base interactions energy: -39.864 where: short stacking energy: -39.864 Base-Backbone interact. energy: -0.083 local terms energy: -49.583640 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -8.066 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -6.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -76.868504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.868504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.868504 (E_RNA) where: Base-Base interactions energy: -22.191 where: short stacking energy: -22.191 Base-Backbone interact. energy: -0.047 local terms energy: -54.629594 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -3.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -65.716230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.716230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.716230 (E_RNA) where: Base-Base interactions energy: -16.792 where: short stacking energy: -16.792 Base-Backbone interact. energy: -0.049 local terms energy: -48.875290 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: 1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -72.494083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.494083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.494083 (E_RNA) where: Base-Base interactions energy: -24.301 where: short stacking energy: -24.301 Base-Backbone interact. energy: 0.370 local terms energy: -48.562824 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -10.073 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: 0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -75.483710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.483710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.483710 (E_RNA) where: Base-Base interactions energy: -26.796 where: short stacking energy: -24.344 Base-Backbone interact. energy: -0.307 local terms energy: -48.380356 where: bonds (distance) C4'-P energy: -10.390 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -9.126 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -3.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -157.751424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.751424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.751424 (E_RNA) where: Base-Base interactions energy: -82.725 where: short stacking energy: -65.100 Base-Backbone interact. energy: -0.223 local terms energy: -74.803158 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -3.104 tors. eta vs tors. theta energy: -21.617 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: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -143.527871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.527871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.527871 (E_RNA) where: Base-Base interactions energy: -81.254 where: short stacking energy: -63.179 Base-Backbone interact. energy: -0.004 local terms energy: -62.270034 where: bonds (distance) C4'-P energy: -7.649 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -9.706 flat angles P-C4'-P energy: -9.699 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: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -101.956126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.956126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.956126 (E_RNA) where: Base-Base interactions energy: -36.039 where: short stacking energy: -32.183 Base-Backbone interact. energy: -0.077 local terms energy: -65.839395 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -10.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -97.125528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.125528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.125528 (E_RNA) where: Base-Base interactions energy: -44.371 where: short stacking energy: -43.897 Base-Backbone interact. energy: -0.004 local terms energy: -52.751035 where: bonds (distance) C4'-P energy: -10.581 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -11.779 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -9.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -91.588114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.588114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.588114 (E_RNA) where: Base-Base interactions energy: -37.163 where: short stacking energy: -34.034 Base-Backbone interact. energy: -0.172 local terms energy: -54.253105 where: bonds (distance) C4'-P energy: -10.558 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -5.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -87.937989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.937989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.937989 (E_RNA) where: Base-Base interactions energy: -32.435 where: short stacking energy: -32.435 Base-Backbone interact. energy: 0.704 local terms energy: -56.206838 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -5.689 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: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -80.088106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.088106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.088106 (E_RNA) where: Base-Base interactions energy: -28.673 where: short stacking energy: -28.673 Base-Backbone interact. energy: -0.209 local terms energy: -51.205793 where: bonds (distance) C4'-P energy: -10.588 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -73.073177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.073177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.073177 (E_RNA) where: Base-Base interactions energy: -20.480 where: short stacking energy: -20.288 Base-Backbone interact. energy: -0.302 local terms energy: -52.290739 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -72.526172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.526172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.526172 (E_RNA) where: Base-Base interactions energy: -20.749 where: short stacking energy: -17.252 Base-Backbone interact. energy: -0.264 local terms energy: -51.513342 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -8.913 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: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -79.023033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.023033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.023033 (E_RNA) where: Base-Base interactions energy: -31.218 where: short stacking energy: -30.855 Base-Backbone interact. energy: -0.110 local terms energy: -47.694057 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -3.148 tors. eta vs tors. theta energy: -3.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -155.727462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.727462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.727462 (E_RNA) where: Base-Base interactions energy: -84.247 where: short stacking energy: -65.469 Base-Backbone interact. energy: -0.001 local terms energy: -71.478735 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -11.189 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -18.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -136.423631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.423631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.423631 (E_RNA) where: Base-Base interactions energy: -68.707 where: short stacking energy: -49.251 Base-Backbone interact. energy: -0.009 local terms energy: -67.707645 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -13.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -111.611227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.611227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.611227 (E_RNA) where: Base-Base interactions energy: -51.539 where: short stacking energy: -51.539 Base-Backbone interact. energy: -0.104 local terms energy: -59.968712 where: bonds (distance) C4'-P energy: -7.833 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -13.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -104.492483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.492483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.492483 (E_RNA) where: Base-Base interactions energy: -46.286 where: short stacking energy: -46.286 Base-Backbone interact. energy: -0.007 local terms energy: -58.199968 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -10.612 flat angles P-C4'-P energy: -11.377 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: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -91.724450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.724450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.724450 (E_RNA) where: Base-Base interactions energy: -34.959 where: short stacking energy: -34.959 Base-Backbone interact. energy: -0.046 local terms energy: -56.719274 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -10.452 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -9.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -87.904395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.904395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.904395 (E_RNA) where: Base-Base interactions energy: -36.759 where: short stacking energy: -37.759 Base-Backbone interact. energy: -0.129 local terms energy: -51.016248 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -12.235 flat angles C4'-P-C4' energy: -11.777 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -4.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -87.647837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.647837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.647837 (E_RNA) where: Base-Base interactions energy: -26.171 where: short stacking energy: -27.171 Base-Backbone interact. energy: -1.083 local terms energy: -60.393956 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -9.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -76.932977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.932977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.932977 (E_RNA) where: Base-Base interactions energy: -21.385 where: short stacking energy: -20.783 Base-Backbone interact. energy: 1.247 local terms energy: -56.795618 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -70.829645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.829645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.829645 (E_RNA) where: Base-Base interactions energy: -27.247 where: short stacking energy: -26.249 Base-Backbone interact. energy: 0.747 local terms energy: -44.330004 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -5.377 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -71.739020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.739020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.739020 (E_RNA) where: Base-Base interactions energy: -22.229 where: short stacking energy: -19.566 Base-Backbone interact. energy: -0.338 local terms energy: -49.172452 where: bonds (distance) C4'-P energy: -11.161 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -154.781000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.781000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.781000 (E_RNA) where: Base-Base interactions energy: -82.290 where: short stacking energy: -59.807 Base-Backbone interact. energy: -0.176 local terms energy: -72.315259 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -11.064 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: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -118.917221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.917221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.917221 (E_RNA) where: Base-Base interactions energy: -54.005 where: short stacking energy: -54.005 Base-Backbone interact. energy: -0.001 local terms energy: -64.911143 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -12.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -108.194010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.194010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.194010 (E_RNA) where: Base-Base interactions energy: -47.882 where: short stacking energy: -33.179 Base-Backbone interact. energy: -0.785 local terms energy: -59.527064 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -11.606 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -6.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -101.952334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.952334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.952334 (E_RNA) where: Base-Base interactions energy: -50.583 where: short stacking energy: -50.583 Base-Backbone interact. energy: -0.096 local terms energy: -51.272624 where: bonds (distance) C4'-P energy: -6.069 bonds (distance) P-C4' energy: -11.001 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -10.888 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: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -87.215020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.215020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.215020 (E_RNA) where: Base-Base interactions energy: -33.298 where: short stacking energy: -33.298 Base-Backbone interact. energy: -0.070 local terms energy: -53.847029 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -11.440 flat angles C4'-P-C4' energy: -11.179 flat angles P-C4'-P energy: -10.804 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: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -80.237973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.237973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.237973 (E_RNA) where: Base-Base interactions energy: -25.110 where: short stacking energy: -24.288 Base-Backbone interact. energy: -0.236 local terms energy: -54.892018 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -12.070 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -0.131 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: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -89.344820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.344820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.344820 (E_RNA) where: Base-Base interactions energy: -34.809 where: short stacking energy: -34.809 Base-Backbone interact. energy: -0.009 local terms energy: -54.527009 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -9.000 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -10.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -73.978954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.978954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.978954 (E_RNA) where: Base-Base interactions energy: -27.764 where: short stacking energy: -27.764 Base-Backbone interact. energy: 3.152 local terms energy: -49.366771 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -11.161 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -1.108 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: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -84.042423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.042423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.042423 (E_RNA) where: Base-Base interactions energy: -30.841 where: short stacking energy: -30.841 Base-Backbone interact. energy: -0.055 local terms energy: -53.146984 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -11.977 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -3.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -70.347643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.347643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.347643 (E_RNA) where: Base-Base interactions energy: -21.239 where: short stacking energy: -21.089 Base-Backbone interact. energy: -0.693 local terms energy: -48.415843 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -10.537 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -140.698255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.698255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.698255 (E_RNA) where: Base-Base interactions energy: -67.290 where: short stacking energy: -50.563 Base-Backbone interact. energy: -0.095 local terms energy: -73.313487 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -108.672324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.672324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.672324 (E_RNA) where: Base-Base interactions energy: -46.302 where: short stacking energy: -45.844 Base-Backbone interact. energy: -0.961 local terms energy: -61.409882 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -8.237 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: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -121.774814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.774814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.774814 (E_RNA) where: Base-Base interactions energy: -50.476 where: short stacking energy: -50.476 Base-Backbone interact. energy: -0.001 local terms energy: -71.298116 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -15.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -115.829137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.829137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.829137 (E_RNA) where: Base-Base interactions energy: -49.403 where: short stacking energy: -49.403 Base-Backbone interact. energy: -0.018 local terms energy: -66.408379 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -11.064 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -17.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -86.142822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.142822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.142822 (E_RNA) where: Base-Base interactions energy: -43.675 where: short stacking energy: -28.597 Base-Backbone interact. energy: -0.366 local terms energy: -42.101752 where: bonds (distance) C4'-P energy: -7.210 bonds (distance) P-C4' energy: -8.293 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: 0.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -81.132159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.132159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.132159 (E_RNA) where: Base-Base interactions energy: -26.553 where: short stacking energy: -26.553 Base-Backbone interact. energy: -0.031 local terms energy: -54.547422 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -5.753 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: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -86.107615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.107615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.107615 (E_RNA) where: Base-Base interactions energy: -32.341 where: short stacking energy: -32.341 Base-Backbone interact. energy: -0.071 local terms energy: -53.695790 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -6.607 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -9.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -75.673784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.673784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.673784 (E_RNA) where: Base-Base interactions energy: -24.867 where: short stacking energy: -24.867 Base-Backbone interact. energy: -0.071 local terms energy: -50.735495 where: bonds (distance) C4'-P energy: -4.528 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -10.602 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: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -67.274927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.274927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.274927 (E_RNA) where: Base-Base interactions energy: -17.765 where: short stacking energy: -17.765 Base-Backbone interact. energy: -0.526 local terms energy: -48.983420 where: bonds (distance) C4'-P energy: -10.295 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -9.911 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -2.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -69.305142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.305142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.305142 (E_RNA) where: Base-Base interactions energy: -23.838 where: short stacking energy: -13.631 Base-Backbone interact. energy: 0.057 local terms energy: -45.524964 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -10.879 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: 2.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -130.510245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.510245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.510245 (E_RNA) where: Base-Base interactions energy: -66.857 where: short stacking energy: -56.605 Base-Backbone interact. energy: -0.116 local terms energy: -63.537718 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -10.258 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -15.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -100.978834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.978834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.978834 (E_RNA) where: Base-Base interactions energy: -40.970 where: short stacking energy: -41.240 Base-Backbone interact. energy: -0.053 local terms energy: -59.955398 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -7.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -106.933465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.933465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.933465 (E_RNA) where: Base-Base interactions energy: -42.775 where: short stacking energy: -42.775 Base-Backbone interact. energy: -0.018 local terms energy: -64.140365 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -11.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -108.863853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.863853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.863853 (E_RNA) where: Base-Base interactions energy: -49.961 where: short stacking energy: -49.961 Base-Backbone interact. energy: -0.125 local terms energy: -58.778159 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -90.239392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.239392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.239392 (E_RNA) where: Base-Base interactions energy: -31.947 where: short stacking energy: -31.384 Base-Backbone interact. energy: -0.205 local terms energy: -58.087405 where: bonds (distance) C4'-P energy: -10.527 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -6.976 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: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -94.639326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.639326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.639326 (E_RNA) where: Base-Base interactions energy: -37.202 where: short stacking energy: -37.202 Base-Backbone interact. energy: 1.999 local terms energy: -59.437034 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -7.141 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: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -79.287518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.287518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.287518 (E_RNA) where: Base-Base interactions energy: -26.743 where: short stacking energy: -26.743 Base-Backbone interact. energy: -0.054 local terms energy: -52.489926 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -0.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -80.969794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.969794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.969794 (E_RNA) where: Base-Base interactions energy: -31.585 where: short stacking energy: -31.585 Base-Backbone interact. energy: -0.016 local terms energy: -49.368400 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: -6.310 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: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -74.022967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.022967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.022967 (E_RNA) where: Base-Base interactions energy: -27.363 where: short stacking energy: -25.453 Base-Backbone interact. energy: -0.033 local terms energy: -46.627069 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -10.926 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -1.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -71.355768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.355768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.355768 (E_RNA) where: Base-Base interactions energy: -24.276 where: short stacking energy: -23.505 Base-Backbone interact. energy: -0.148 local terms energy: -46.931917 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -9.624 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -161.504740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.504740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.504740 (E_RNA) where: Base-Base interactions energy: -87.772 where: short stacking energy: -56.777 Base-Backbone interact. energy: -0.091 local terms energy: -73.642010 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -107.474638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.474638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.474638 (E_RNA) where: Base-Base interactions energy: -41.138 where: short stacking energy: -41.138 Base-Backbone interact. energy: -0.237 local terms energy: -66.099508 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -9.944 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: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -102.269465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.269465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.269465 (E_RNA) where: Base-Base interactions energy: -40.645 where: short stacking energy: -40.233 Base-Backbone interact. energy: 0.476 local terms energy: -62.100867 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -11.418 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -10.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -97.630127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.630127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.630127 (E_RNA) where: Base-Base interactions energy: -43.474 where: short stacking energy: -43.474 Base-Backbone interact. energy: -0.138 local terms energy: -54.018238 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -8.106 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -6.619 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: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -99.624536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.624536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.624536 (E_RNA) where: Base-Base interactions energy: -35.912 where: short stacking energy: -35.912 Base-Backbone interact. energy: -0.003 local terms energy: -63.709371 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -7.883 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: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -90.761950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.761950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.761950 (E_RNA) where: Base-Base interactions energy: -31.560 where: short stacking energy: -29.503 Base-Backbone interact. energy: 0.228 local terms energy: -59.430245 where: bonds (distance) C4'-P energy: -10.953 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -9.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -73.318929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.318929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.318929 (E_RNA) where: Base-Base interactions energy: -27.085 where: short stacking energy: -27.063 Base-Backbone interact. energy: -0.129 local terms energy: -46.104370 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -8.193 flat angles P-C4'-P energy: -7.278 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: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -75.272349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.272349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.272349 (E_RNA) where: Base-Base interactions energy: -19.312 where: short stacking energy: -19.312 Base-Backbone interact. energy: -0.193 local terms energy: -55.768065 where: bonds (distance) C4'-P energy: -10.485 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -11.658 flat angles P-C4'-P energy: -12.084 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: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -76.830796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.830796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.830796 (E_RNA) where: Base-Base interactions energy: -28.337 where: short stacking energy: -28.016 Base-Backbone interact. energy: -0.140 local terms energy: -48.354068 where: bonds (distance) C4'-P energy: -9.799 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -5.112 tors. eta vs tors. theta energy: -4.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -73.623854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.623854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.623854 (E_RNA) where: Base-Base interactions energy: -27.635 where: short stacking energy: -26.379 Base-Backbone interact. energy: -0.109 local terms energy: -45.879497 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -11.675 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -2.710 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: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -166.464437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.464437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.464437 (E_RNA) where: Base-Base interactions energy: -93.490 where: short stacking energy: -64.192 Base-Backbone interact. energy: -0.044 local terms energy: -72.929506 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -18.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -94.335066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.335066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.335066 (E_RNA) where: Base-Base interactions energy: -42.834 where: short stacking energy: -37.515 Base-Backbone interact. energy: -0.020 local terms energy: -51.481070 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -11.077 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -6.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -106.337556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.337556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.337556 (E_RNA) where: Base-Base interactions energy: -41.155 where: short stacking energy: -41.155 Base-Backbone interact. energy: -0.007 local terms energy: -65.175361 where: bonds (distance) C4'-P energy: -9.886 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -12.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -124.069656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.069656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.069656 (E_RNA) where: Base-Base interactions energy: -56.355 where: short stacking energy: -51.767 Base-Backbone interact. energy: -0.000 local terms energy: -67.714224 where: bonds (distance) C4'-P energy: -10.577 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -17.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -94.641833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.641833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.641833 (E_RNA) where: Base-Base interactions energy: -33.310 where: short stacking energy: -33.310 Base-Backbone interact. energy: -0.306 local terms energy: -61.025756 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -8.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -74.543895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.543895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.543895 (E_RNA) where: Base-Base interactions energy: -23.267 where: short stacking energy: -23.680 Base-Backbone interact. energy: -0.720 local terms energy: -50.557048 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -9.373 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -84.868126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.868126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.868126 (E_RNA) where: Base-Base interactions energy: -27.087 where: short stacking energy: -26.301 Base-Backbone interact. energy: -0.226 local terms energy: -57.555002 where: bonds (distance) C4'-P energy: -9.468 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -9.127 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: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -81.050118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.050118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.050118 (E_RNA) where: Base-Base interactions energy: -33.601 where: short stacking energy: -33.194 Base-Backbone interact. energy: -0.199 local terms energy: -47.249435 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -10.472 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -5.532 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: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -77.944878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.944878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.944878 (E_RNA) where: Base-Base interactions energy: -26.498 where: short stacking energy: -17.890 Base-Backbone interact. energy: -0.051 local terms energy: -51.396505 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -1.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -72.644403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.644403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.644403 (E_RNA) where: Base-Base interactions energy: -28.541 where: short stacking energy: -28.541 Base-Backbone interact. energy: -0.011 local terms energy: -44.092196 where: bonds (distance) C4'-P energy: -8.128 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -8.540 flat angles P-C4'-P energy: -7.070 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: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -165.148629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.148629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.148629 (E_RNA) where: Base-Base interactions energy: -90.515 where: short stacking energy: -60.702 Base-Backbone interact. energy: -0.039 local terms energy: -74.594217 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -19.805 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -109.588182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.588182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.588182 (E_RNA) where: Base-Base interactions energy: -52.760 where: short stacking energy: -49.122 Base-Backbone interact. energy: -0.049 local terms energy: -56.779790 where: bonds (distance) C4'-P energy: -8.767 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -10.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -106.647637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.647637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.647637 (E_RNA) where: Base-Base interactions energy: -39.668 where: short stacking energy: -36.502 Base-Backbone interact. energy: -0.661 local terms energy: -66.318626 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -11.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -106.006395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.006395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.006395 (E_RNA) where: Base-Base interactions energy: -44.290 where: short stacking energy: -40.705 Base-Backbone interact. energy: -0.076 local terms energy: -61.640956 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -13.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -94.724783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.724783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.724783 (E_RNA) where: Base-Base interactions energy: -32.027 where: short stacking energy: -27.143 Base-Backbone interact. energy: -0.031 local terms energy: -62.667479 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -6.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -92.207973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.207973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.207973 (E_RNA) where: Base-Base interactions energy: -40.259 where: short stacking energy: -40.259 Base-Backbone interact. energy: -0.629 local terms energy: -51.319487 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -4.495 tors. eta vs tors. theta energy: -8.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -75.893237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.893237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.893237 (E_RNA) where: Base-Base interactions energy: -26.817 where: short stacking energy: -26.817 Base-Backbone interact. energy: -0.065 local terms energy: -49.010876 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -8.349 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -5.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -73.411731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.411731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.411731 (E_RNA) where: Base-Base interactions energy: -25.873 where: short stacking energy: -25.043 Base-Backbone interact. energy: -0.278 local terms energy: -47.260917 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -11.646 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: -5.494 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: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -67.814921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.814921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.814921 (E_RNA) where: Base-Base interactions energy: -23.364 where: short stacking energy: -23.095 Base-Backbone interact. energy: -0.366 local terms energy: -44.085121 where: bonds (distance) C4'-P energy: -8.360 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -10.262 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -4.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -71.975770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.975770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.975770 (E_RNA) where: Base-Base interactions energy: -30.712 where: short stacking energy: -30.712 Base-Backbone interact. energy: 0.152 local terms energy: -41.416116 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -6.890 flat angles C4'-P-C4' energy: -8.222 flat angles P-C4'-P energy: -10.100 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: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -171.447720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.447720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.447720 (E_RNA) where: Base-Base interactions energy: -97.399 where: short stacking energy: -64.534 Base-Backbone interact. energy: -0.074 local terms energy: -73.974466 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -19.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -107.091667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.091667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.091667 (E_RNA) where: Base-Base interactions energy: -50.741 where: short stacking energy: -38.003 Base-Backbone interact. energy: -0.055 local terms energy: -56.295314 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -12.850 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -5.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -132.420058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.420058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.420058 (E_RNA) where: Base-Base interactions energy: -60.813 where: short stacking energy: -43.405 Base-Backbone interact. energy: -0.012 local terms energy: -71.595397 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -12.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -97.881663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.881663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.881663 (E_RNA) where: Base-Base interactions energy: -38.394 where: short stacking energy: -36.745 Base-Backbone interact. energy: 0.533 local terms energy: -60.021375 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -7.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -88.335323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.335323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.335323 (E_RNA) where: Base-Base interactions energy: -34.457 where: short stacking energy: -32.448 Base-Backbone interact. energy: -0.083 local terms energy: -53.795902 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -10.245 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -9.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -80.713892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.713892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.713892 (E_RNA) where: Base-Base interactions energy: -26.717 where: short stacking energy: -19.379 Base-Backbone interact. energy: -0.189 local terms energy: -53.807905 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -10.474 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -78.786406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.786406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.786406 (E_RNA) where: Base-Base interactions energy: -22.502 where: short stacking energy: -22.502 Base-Backbone interact. energy: -0.135 local terms energy: -56.149548 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -11.679 flat angles P-C4'-P energy: -6.057 tors. eta vs tors. theta energy: -6.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -77.590411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.590411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.590411 (E_RNA) where: Base-Base interactions energy: -28.504 where: short stacking energy: -27.963 Base-Backbone interact. energy: -0.173 local terms energy: -48.913657 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -4.619 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: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -78.704530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.704530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.704530 (E_RNA) where: Base-Base interactions energy: -23.624 where: short stacking energy: -12.556 Base-Backbone interact. energy: -0.240 local terms energy: -54.840865 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -11.833 flat angles P-C4'-P energy: -6.330 tors. eta vs tors. theta energy: -5.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -71.818298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.818298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.818298 (E_RNA) where: Base-Base interactions energy: -20.144 where: short stacking energy: -20.144 Base-Backbone interact. energy: -0.099 local terms energy: -51.575401 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -5.516 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -168.766075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.766075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.766075 (E_RNA) where: Base-Base interactions energy: -93.942 where: short stacking energy: -64.359 Base-Backbone interact. energy: -0.002 local terms energy: -74.822014 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -19.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -165.654565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.654565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.654565 (E_RNA) where: Base-Base interactions energy: -90.992 where: short stacking energy: -55.524 Base-Backbone interact. energy: -0.045 local terms energy: -74.617317 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -22.017 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: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -104.647937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.647937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.647937 (E_RNA) where: Base-Base interactions energy: -46.629 where: short stacking energy: -46.629 Base-Backbone interact. energy: -0.015 local terms energy: -58.004005 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -10.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -104.510052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.510052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.510052 (E_RNA) where: Base-Base interactions energy: -39.473 where: short stacking energy: -39.473 Base-Backbone interact. energy: 0.589 local terms energy: -65.626128 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -10.008 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: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -88.990352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.990352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.990352 (E_RNA) where: Base-Base interactions energy: -31.427 where: short stacking energy: -31.427 Base-Backbone interact. energy: -0.102 local terms energy: -57.461560 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -6.079 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: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -85.418189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.418189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.418189 (E_RNA) where: Base-Base interactions energy: -34.716 where: short stacking energy: -28.943 Base-Backbone interact. energy: -0.162 local terms energy: -50.540034 where: bonds (distance) C4'-P energy: -10.701 bonds (distance) P-C4' energy: -10.929 flat angles C4'-P-C4' energy: -11.997 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -6.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -74.373183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.373183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.373183 (E_RNA) where: Base-Base interactions energy: -21.402 where: short stacking energy: -18.936 Base-Backbone interact. energy: -0.045 local terms energy: -52.926122 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -2.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -73.002954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.002954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.002954 (E_RNA) where: Base-Base interactions energy: -25.627 where: short stacking energy: -19.265 Base-Backbone interact. energy: -0.347 local terms energy: -47.029196 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -5.529 tors. eta vs tors. theta energy: -4.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -85.407452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.407452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.407452 (E_RNA) where: Base-Base interactions energy: -29.141 where: short stacking energy: -29.141 Base-Backbone interact. energy: 0.871 local terms energy: -57.137548 where: bonds (distance) C4'-P energy: -9.956 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -7.964 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: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -65.160977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.160977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.160977 (E_RNA) where: Base-Base interactions energy: -19.129 where: short stacking energy: -19.214 Base-Backbone interact. energy: -0.135 local terms energy: -45.896143 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -4.544 tors. eta vs tors. theta energy: -0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -181.246516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.246516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.246516 (E_RNA) where: Base-Base interactions energy: -105.087 where: short stacking energy: -69.071 Base-Backbone interact. energy: -0.024 local terms energy: -76.135750 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -12.582 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: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -171.383301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.383301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.383301 (E_RNA) where: Base-Base interactions energy: -103.945 where: short stacking energy: -63.440 Base-Backbone interact. energy: 0.843 local terms energy: -68.281944 where: bonds (distance) C4'-P energy: -11.259 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -111.238378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.238378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.238378 (E_RNA) where: Base-Base interactions energy: -42.885 where: short stacking energy: -42.885 Base-Backbone interact. energy: -0.072 local terms energy: -68.281209 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -98.033294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.033294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.033294 (E_RNA) where: Base-Base interactions energy: -34.148 where: short stacking energy: -34.148 Base-Backbone interact. energy: 0.550 local terms energy: -64.435507 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -9.958 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: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -98.663370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.663370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.663370 (E_RNA) where: Base-Base interactions energy: -38.477 where: short stacking energy: -38.477 Base-Backbone interact. energy: -0.001 local terms energy: -60.185730 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -7.852 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: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -97.467381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.467381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.467381 (E_RNA) where: Base-Base interactions energy: -43.375 where: short stacking energy: -38.354 Base-Backbone interact. energy: -0.107 local terms energy: -53.985336 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -6.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -79.525922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.525922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.525922 (E_RNA) where: Base-Base interactions energy: -33.891 where: short stacking energy: -26.503 Base-Backbone interact. energy: 0.597 local terms energy: -46.231665 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: 0.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -82.965767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.965767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.965767 (E_RNA) where: Base-Base interactions energy: -34.031 where: short stacking energy: -33.823 Base-Backbone interact. energy: -0.053 local terms energy: -48.882385 where: bonds (distance) C4'-P energy: -7.381 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -12.020 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -7.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -64.750150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.750150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.750150 (E_RNA) where: Base-Base interactions energy: -9.735 where: short stacking energy: -9.735 Base-Backbone interact. energy: -0.193 local terms energy: -54.822507 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -2.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -71.126822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.126822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.126822 (E_RNA) where: Base-Base interactions energy: -30.551 where: short stacking energy: -21.376 Base-Backbone interact. energy: -0.028 local terms energy: -40.547622 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -9.422 flat angles P-C4'-P energy: -4.206 tors. eta vs tors. theta energy: -0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -154.182348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.182348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.182348 (E_RNA) where: Base-Base interactions energy: -87.330 where: short stacking energy: -63.213 Base-Backbone interact. energy: -0.002 local terms energy: -66.850208 where: bonds (distance) C4'-P energy: -9.676 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -161.977000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.977000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.977000 (E_RNA) where: Base-Base interactions energy: -91.349 where: short stacking energy: -56.284 Base-Backbone interact. energy: -0.045 local terms energy: -70.583471 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -19.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -112.975060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.975060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.975060 (E_RNA) where: Base-Base interactions energy: -43.989 where: short stacking energy: -43.989 Base-Backbone interact. energy: -0.000 local terms energy: -68.986145 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -11.378 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: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -104.877035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.877035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.877035 (E_RNA) where: Base-Base interactions energy: -42.941 where: short stacking energy: -42.941 Base-Backbone interact. energy: -0.027 local terms energy: -61.908974 where: bonds (distance) C4'-P energy: -10.771 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -11.609 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: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -102.756356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.756356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.756356 (E_RNA) where: Base-Base interactions energy: -38.464 where: short stacking energy: -35.865 Base-Backbone interact. energy: -0.033 local terms energy: -64.259244 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -11.868 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -85.370095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.370095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.370095 (E_RNA) where: Base-Base interactions energy: -30.417 where: short stacking energy: -30.417 Base-Backbone interact. energy: -0.000 local terms energy: -54.952931 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -8.469 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -8.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -89.423431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.423431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.423431 (E_RNA) where: Base-Base interactions energy: -32.116 where: short stacking energy: -32.116 Base-Backbone interact. energy: -0.088 local terms energy: -57.219046 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -9.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -81.750836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.750836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.750836 (E_RNA) where: Base-Base interactions energy: -27.775 where: short stacking energy: -27.775 Base-Backbone interact. energy: -0.055 local terms energy: -53.920324 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: 0.472 tors. eta vs tors. theta energy: -7.908 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: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -70.516447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.516447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.516447 (E_RNA) where: Base-Base interactions energy: -21.629 where: short stacking energy: -22.229 Base-Backbone interact. energy: 0.027 local terms energy: -48.914508 where: bonds (distance) C4'-P energy: -6.992 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -9.551 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -68.677697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.677697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.677697 (E_RNA) where: Base-Base interactions energy: -24.735 where: short stacking energy: -24.735 Base-Backbone interact. energy: -0.127 local terms energy: -43.815493 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -10.189 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: 0.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -164.618343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.618343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.618343 (E_RNA) where: Base-Base interactions energy: -93.807 where: short stacking energy: -62.321 Base-Backbone interact. energy: -0.025 local terms energy: -70.786318 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -160.851542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.851542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.851542 (E_RNA) where: Base-Base interactions energy: -89.316 where: short stacking energy: -58.760 Base-Backbone interact. energy: -2.597 local terms energy: -68.939139 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -18.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -123.383181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.383181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.383181 (E_RNA) where: Base-Base interactions energy: -58.721 where: short stacking energy: -50.445 Base-Backbone interact. energy: -0.048 local terms energy: -64.613643 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -12.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -94.165877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.165877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.165877 (E_RNA) where: Base-Base interactions energy: -44.966 where: short stacking energy: -33.754 Base-Backbone interact. energy: -0.053 local terms energy: -49.147201 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -8.803 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -1.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -95.768650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.768650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.768650 (E_RNA) where: Base-Base interactions energy: -32.086 where: short stacking energy: -33.505 Base-Backbone interact. energy: -0.718 local terms energy: -62.964349 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -9.120 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: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -83.823489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.823489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.823489 (E_RNA) where: Base-Base interactions energy: -33.850 where: short stacking energy: -33.850 Base-Backbone interact. energy: -0.621 local terms energy: -49.352044 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -10.941 flat angles P-C4'-P energy: -8.442 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: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -82.854643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.854643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.854643 (E_RNA) where: Base-Base interactions energy: -25.913 where: short stacking energy: -25.913 Base-Backbone interact. energy: -0.121 local terms energy: -56.821165 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -1.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -87.914984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.914984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.914984 (E_RNA) where: Base-Base interactions energy: -37.277 where: short stacking energy: -30.979 Base-Backbone interact. energy: -0.106 local terms energy: -50.532164 where: bonds (distance) C4'-P energy: -9.674 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -5.436 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: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -75.476662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.476662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.476662 (E_RNA) where: Base-Base interactions energy: -23.413 where: short stacking energy: -23.408 Base-Backbone interact. energy: -0.128 local terms energy: -51.935567 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -11.375 flat angles C4'-P-C4' energy: -12.435 flat angles P-C4'-P energy: -8.247 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: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -69.192511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.192511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.192511 (E_RNA) where: Base-Base interactions energy: -21.008 where: short stacking energy: -16.989 Base-Backbone interact. energy: -1.312 local terms energy: -46.872183 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -10.782 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: 1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -166.666663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.666663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.666663 (E_RNA) where: Base-Base interactions energy: -90.546 where: short stacking energy: -63.721 Base-Backbone interact. energy: -0.007 local terms energy: -76.113670 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -19.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -143.853799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.853799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.853799 (E_RNA) where: Base-Base interactions energy: -76.694 where: short stacking energy: -46.855 Base-Backbone interact. energy: 0.309 local terms energy: -67.468621 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -102.398820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.398820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.398820 (E_RNA) where: Base-Base interactions energy: -36.943 where: short stacking energy: -36.943 Base-Backbone interact. energy: -0.046 local terms energy: -65.410431 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -7.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -116.099793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.099793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.099793 (E_RNA) where: Base-Base interactions energy: -51.155 where: short stacking energy: -51.093 Base-Backbone interact. energy: -0.026 local terms energy: -64.919155 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -12.607 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -15.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -91.244879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.244879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.244879 (E_RNA) where: Base-Base interactions energy: -33.456 where: short stacking energy: -29.726 Base-Backbone interact. energy: -0.134 local terms energy: -57.654355 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -7.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -92.697015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.697015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.697015 (E_RNA) where: Base-Base interactions energy: -33.183 where: short stacking energy: -33.183 Base-Backbone interact. energy: -0.128 local terms energy: -59.385784 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -11.162 flat angles C4'-P-C4' energy: -12.198 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -9.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -76.975597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.975597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.975597 (E_RNA) where: Base-Base interactions energy: -30.318 where: short stacking energy: -29.122 Base-Backbone interact. energy: -0.109 local terms energy: -46.548088 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -9.078 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -3.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -76.086716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.086716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.086716 (E_RNA) where: Base-Base interactions energy: -29.658 where: short stacking energy: -24.641 Base-Backbone interact. energy: -0.328 local terms energy: -46.100979 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -10.770 flat angles P-C4'-P energy: -3.748 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -67.540448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.540448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.540448 (E_RNA) where: Base-Base interactions energy: -22.096 where: short stacking energy: -22.096 Base-Backbone interact. energy: -0.101 local terms energy: -45.342653 where: bonds (distance) C4'-P energy: -7.583 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -2.582 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: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -71.903579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.903579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.903579 (E_RNA) where: Base-Base interactions energy: -28.769 where: short stacking energy: -28.769 Base-Backbone interact. energy: -0.094 local terms energy: -43.040714 where: bonds (distance) C4'-P energy: -11.119 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -9.421 flat angles P-C4'-P energy: -3.323 tors. eta vs tors. theta energy: -4.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -161.916388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.916388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.916388 (E_RNA) where: Base-Base interactions energy: -88.149 where: short stacking energy: -60.271 Base-Backbone interact. energy: 0.285 local terms energy: -74.053007 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -12.305 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -166.203722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.203722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.203722 (E_RNA) where: Base-Base interactions energy: -96.332 where: short stacking energy: -66.295 Base-Backbone interact. energy: -0.019 local terms energy: -69.853442 where: bonds (distance) C4'-P energy: -11.508 bonds (distance) P-C4' energy: -9.431 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -102.335860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.335860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.335860 (E_RNA) where: Base-Base interactions energy: -42.026 where: short stacking energy: -38.704 Base-Backbone interact. energy: 0.958 local terms energy: -61.267658 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -7.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -97.037818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.037818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.037818 (E_RNA) where: Base-Base interactions energy: -37.543 where: short stacking energy: -37.190 Base-Backbone interact. energy: 0.425 local terms energy: -59.919595 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -5.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -89.417939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.417939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.417939 (E_RNA) where: Base-Base interactions energy: -31.825 where: short stacking energy: -31.825 Base-Backbone interact. energy: -0.163 local terms energy: -57.430759 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -4.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -73.049963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.049963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.049963 (E_RNA) where: Base-Base interactions energy: -27.501 where: short stacking energy: -26.066 Base-Backbone interact. energy: -0.465 local terms energy: -45.083568 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -10.353 flat angles P-C4'-P energy: -4.544 tors. eta vs tors. theta energy: 1.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -84.055257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.055257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.055257 (E_RNA) where: Base-Base interactions energy: -33.311 where: short stacking energy: -33.311 Base-Backbone interact. energy: -0.218 local terms energy: -50.525852 where: bonds (distance) C4'-P energy: -8.716 bonds (distance) P-C4' energy: -11.054 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -10.287 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: 244 Temperature: 1.250000 Total energy: -79.044195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.044195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.044195 (E_RNA) where: Base-Base interactions energy: -29.683 where: short stacking energy: -27.273 Base-Backbone interact. energy: -0.052 local terms energy: -49.309075 where: bonds (distance) C4'-P energy: -8.208 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -10.671 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -4.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -66.104164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.104164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.104164 (E_RNA) where: Base-Base interactions energy: -20.799 where: short stacking energy: -22.599 Base-Backbone interact. energy: -0.123 local terms energy: -45.181823 where: bonds (distance) C4'-P energy: -11.074 bonds (distance) P-C4' energy: -11.533 flat angles C4'-P-C4' energy: -8.941 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -3.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -71.503994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.503994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.503994 (E_RNA) where: Base-Base interactions energy: -22.454 where: short stacking energy: -21.407 Base-Backbone interact. energy: -0.220 local terms energy: -48.829778 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -10.503 flat angles P-C4'-P energy: -4.331 tors. eta vs tors. theta energy: -6.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -169.417131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.417131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.417131 (E_RNA) where: Base-Base interactions energy: -96.559 where: short stacking energy: -63.592 Base-Backbone interact. energy: 0.985 local terms energy: -73.843788 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -161.167886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.167886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.167886 (E_RNA) where: Base-Base interactions energy: -83.011 where: short stacking energy: -58.296 Base-Backbone interact. energy: -0.016 local terms energy: -78.141429 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -19.391 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: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -102.284625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.284625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.284625 (E_RNA) where: Base-Base interactions energy: -43.047 where: short stacking energy: -42.517 Base-Backbone interact. energy: 1.239 local terms energy: -60.477019 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -9.080 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: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -92.189466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.189466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.189466 (E_RNA) where: Base-Base interactions energy: -39.186 where: short stacking energy: -28.756 Base-Backbone interact. energy: -0.073 local terms energy: -52.930198 where: bonds (distance) C4'-P energy: -9.356 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -86.374714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.374714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.374714 (E_RNA) where: Base-Base interactions energy: -28.341 where: short stacking energy: -28.036 Base-Backbone interact. energy: -0.109 local terms energy: -57.924313 where: bonds (distance) C4'-P energy: -9.750 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -12.300 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -8.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -91.205425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.205425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.205425 (E_RNA) where: Base-Base interactions energy: -33.565 where: short stacking energy: -31.538 Base-Backbone interact. energy: -0.449 local terms energy: -57.191533 where: bonds (distance) C4'-P energy: -10.129 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -12.348 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: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -86.720938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.720938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.720938 (E_RNA) where: Base-Base interactions energy: -31.960 where: short stacking energy: -26.732 Base-Backbone interact. energy: 1.379 local terms energy: -56.139470 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -11.185 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -5.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -76.187045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.187045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.187045 (E_RNA) where: Base-Base interactions energy: -28.877 where: short stacking energy: -28.877 Base-Backbone interact. energy: -0.950 local terms energy: -46.359866 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -10.272 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -0.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -69.324014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.324014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.324014 (E_RNA) where: Base-Base interactions energy: -20.336 where: short stacking energy: -20.336 Base-Backbone interact. energy: 0.141 local terms energy: -49.129020 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -64.711585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.711585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.711585 (E_RNA) where: Base-Base interactions energy: -15.125 where: short stacking energy: -15.125 Base-Backbone interact. energy: -0.177 local terms energy: -49.409019 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: 1.477 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: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -163.917748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.917748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.917748 (E_RNA) where: Base-Base interactions energy: -89.719 where: short stacking energy: -64.388 Base-Backbone interact. energy: -0.005 local terms energy: -74.194352 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -162.831698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.831698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.831698 (E_RNA) where: Base-Base interactions energy: -87.273 where: short stacking energy: -60.269 Base-Backbone interact. energy: -0.003 local terms energy: -75.556173 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -98.035612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.035612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.035612 (E_RNA) where: Base-Base interactions energy: -36.981 where: short stacking energy: -32.965 Base-Backbone interact. energy: -0.143 local terms energy: -60.911825 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -9.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -97.788736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.788736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.788736 (E_RNA) where: Base-Base interactions energy: -36.957 where: short stacking energy: -36.957 Base-Backbone interact. energy: -0.037 local terms energy: -60.795223 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -10.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -96.293073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.293073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.293073 (E_RNA) where: Base-Base interactions energy: -38.212 where: short stacking energy: -38.212 Base-Backbone interact. energy: -0.060 local terms energy: -58.021380 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -8.555 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -10.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -92.149927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.149927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.149927 (E_RNA) where: Base-Base interactions energy: -31.930 where: short stacking energy: -31.706 Base-Backbone interact. energy: -0.077 local terms energy: -60.142928 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -6.947 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: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -82.446516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.446516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.446516 (E_RNA) where: Base-Base interactions energy: -22.393 where: short stacking energy: -22.393 Base-Backbone interact. energy: -0.013 local terms energy: -60.039895 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -11.380 flat angles P-C4'-P energy: -12.097 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: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -72.093307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.093307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.093307 (E_RNA) where: Base-Base interactions energy: -27.940 where: short stacking energy: -27.940 Base-Backbone interact. energy: -0.090 local terms energy: -44.063597 where: bonds (distance) C4'-P energy: -9.971 bonds (distance) P-C4' energy: -11.426 flat angles C4'-P-C4' energy: -8.265 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -4.504 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: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -70.405415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.405415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.405415 (E_RNA) where: Base-Base interactions energy: -23.560 where: short stacking energy: -23.560 Base-Backbone interact. energy: 0.144 local terms energy: -46.988680 where: bonds (distance) C4'-P energy: -5.175 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -6.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -74.122191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.122191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.122191 (E_RNA) where: Base-Base interactions energy: -26.113 where: short stacking energy: -20.168 Base-Backbone interact. energy: -0.216 local terms energy: -47.793118 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -11.045 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -3.954 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: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -157.767876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.767876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.767876 (E_RNA) where: Base-Base interactions energy: -85.603 where: short stacking energy: -57.043 Base-Backbone interact. energy: -0.851 local terms energy: -71.313874 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -15.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -126.520882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.520882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.520882 (E_RNA) where: Base-Base interactions energy: -57.728 where: short stacking energy: -41.302 Base-Backbone interact. energy: 0.712 local terms energy: -69.504522 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -11.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -97.203102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.203102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.203102 (E_RNA) where: Base-Base interactions energy: -39.358 where: short stacking energy: -38.386 Base-Backbone interact. energy: -0.158 local terms energy: -57.686542 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -10.275 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: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -100.289359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.289359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.289359 (E_RNA) where: Base-Base interactions energy: -32.900 where: short stacking energy: -32.900 Base-Backbone interact. energy: -0.060 local terms energy: -67.328784 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -9.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -86.513690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.513690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.513690 (E_RNA) where: Base-Base interactions energy: -33.798 where: short stacking energy: -33.433 Base-Backbone interact. energy: -0.213 local terms energy: -52.502655 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -5.055 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -81.669490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.669490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.669490 (E_RNA) where: Base-Base interactions energy: -32.861 where: short stacking energy: -32.861 Base-Backbone interact. energy: -0.016 local terms energy: -48.791870 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -3.841 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: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -77.726393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.726393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.726393 (E_RNA) where: Base-Base interactions energy: -23.136 where: short stacking energy: -23.136 Base-Backbone interact. energy: -0.182 local terms energy: -54.409154 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -3.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -75.110066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.110066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.110066 (E_RNA) where: Base-Base interactions energy: -22.925 where: short stacking energy: -22.925 Base-Backbone interact. energy: 0.568 local terms energy: -52.753307 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -11.207 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -12.505 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: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -75.826121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.826121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.826121 (E_RNA) where: Base-Base interactions energy: -30.959 where: short stacking energy: -30.467 Base-Backbone interact. energy: -1.073 local terms energy: -43.794040 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -7.580 flat angles P-C4'-P energy: -7.293 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: 247 Temperature: 1.350000 Total energy: -80.881950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.881950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.881950 (E_RNA) where: Base-Base interactions energy: -39.613 where: short stacking energy: -39.613 Base-Backbone interact. energy: -0.062 local terms energy: -41.207532 where: bonds (distance) C4'-P energy: -9.438 bonds (distance) P-C4' energy: -11.915 flat angles C4'-P-C4' energy: -9.361 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -3.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -148.484599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.484599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.484599 (E_RNA) where: Base-Base interactions energy: -76.455 where: short stacking energy: -49.103 Base-Backbone interact. energy: 0.480 local terms energy: -72.509529 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -16.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -104.711627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.711627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.711627 (E_RNA) where: Base-Base interactions energy: -45.898 where: short stacking energy: -45.898 Base-Backbone interact. energy: 1.700 local terms energy: -60.512827 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -9.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -104.034844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.034844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.034844 (E_RNA) where: Base-Base interactions energy: -40.324 where: short stacking energy: -40.324 Base-Backbone interact. energy: -0.009 local terms energy: -63.702487 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -10.689 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: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -93.376078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.376078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.376078 (E_RNA) where: Base-Base interactions energy: -40.525 where: short stacking energy: -40.525 Base-Backbone interact. energy: -0.031 local terms energy: -52.819524 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -4.989 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: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -84.549126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.549126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.549126 (E_RNA) where: Base-Base interactions energy: -29.627 where: short stacking energy: -29.627 Base-Backbone interact. energy: -0.202 local terms energy: -54.720074 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -85.577066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.577066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.577066 (E_RNA) where: Base-Base interactions energy: -35.677 where: short stacking energy: -26.930 Base-Backbone interact. energy: -0.101 local terms energy: -49.798706 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -9.005 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -5.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -90.885056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.885056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.885056 (E_RNA) where: Base-Base interactions energy: -36.471 where: short stacking energy: -36.471 Base-Backbone interact. energy: -0.150 local terms energy: -54.264557 where: bonds (distance) C4'-P energy: -11.039 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -6.294 tors. eta vs tors. theta energy: -8.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -77.887050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.887050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.887050 (E_RNA) where: Base-Base interactions energy: -26.272 where: short stacking energy: -26.272 Base-Backbone interact. energy: -0.057 local terms energy: -51.557361 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -6.243 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: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -72.089024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.089024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.089024 (E_RNA) where: Base-Base interactions energy: -29.935 where: short stacking energy: -29.935 Base-Backbone interact. energy: -0.037 local terms energy: -42.117469 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -10.940 flat angles C4'-P-C4' energy: -9.513 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -74.409877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.409877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.409877 (E_RNA) where: Base-Base interactions energy: -25.536 where: short stacking energy: -25.536 Base-Backbone interact. energy: -2.129 local terms energy: -46.744704 where: bonds (distance) C4'-P energy: -7.058 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -10.569 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: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -144.700991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.700991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.700991 (E_RNA) where: Base-Base interactions energy: -77.073 where: short stacking energy: -52.546 Base-Backbone interact. energy: -0.170 local terms energy: -67.457489 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -13.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -111.095337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.095337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.095337 (E_RNA) where: Base-Base interactions energy: -46.612 where: short stacking energy: -46.612 Base-Backbone interact. energy: -0.008 local terms energy: -64.474416 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -8.932 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: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -109.497024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.497024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.497024 (E_RNA) where: Base-Base interactions energy: -49.106 where: short stacking energy: -47.631 Base-Backbone interact. energy: -0.136 local terms energy: -60.254891 where: bonds (distance) C4'-P energy: -12.167 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -8.609 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: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -103.455937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.455937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.455937 (E_RNA) where: Base-Base interactions energy: -47.041 where: short stacking energy: -37.373 Base-Backbone interact. energy: -0.035 local terms energy: -56.380138 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -97.688187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.688187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.688187 (E_RNA) where: Base-Base interactions energy: -38.161 where: short stacking energy: -38.261 Base-Backbone interact. energy: -0.002 local terms energy: -59.525417 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -11.455 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: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -87.781329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.781329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.781329 (E_RNA) where: Base-Base interactions energy: -32.979 where: short stacking energy: -32.979 Base-Backbone interact. energy: 0.334 local terms energy: -55.136490 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -8.326 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: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -87.135192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.135192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.135192 (E_RNA) where: Base-Base interactions energy: -36.471 where: short stacking energy: -36.459 Base-Backbone interact. energy: -0.485 local terms energy: -50.179807 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -11.091 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -83.749738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.749738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.749738 (E_RNA) where: Base-Base interactions energy: -27.008 where: short stacking energy: -27.008 Base-Backbone interact. energy: -0.291 local terms energy: -56.450869 where: bonds (distance) C4'-P energy: -10.059 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -12.731 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: -9.152 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: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -80.834060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.834060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.834060 (E_RNA) where: Base-Base interactions energy: -35.575 where: short stacking energy: -34.209 Base-Backbone interact. energy: -0.463 local terms energy: -44.796745 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -10.584 flat angles P-C4'-P energy: -6.397 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: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -73.288061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.288061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.288061 (E_RNA) where: Base-Base interactions energy: -19.400 where: short stacking energy: -19.400 Base-Backbone interact. energy: -0.011 local terms energy: -53.876986 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -8.912 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: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -150.842144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.842144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.842144 (E_RNA) where: Base-Base interactions energy: -80.715 where: short stacking energy: -58.961 Base-Backbone interact. energy: -2.380 local terms energy: -67.746654 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -11.805 flat angles C4'-P-C4' energy: -12.344 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -17.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -113.992001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.992001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.992001 (E_RNA) where: Base-Base interactions energy: -46.529 where: short stacking energy: -41.266 Base-Backbone interact. energy: -0.957 local terms energy: -66.506359 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -13.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -105.471517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.471517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.471517 (E_RNA) where: Base-Base interactions energy: -38.659 where: short stacking energy: -38.441 Base-Backbone interact. energy: -0.389 local terms energy: -66.423919 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -96.352802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.352802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.352802 (E_RNA) where: Base-Base interactions energy: -38.374 where: short stacking energy: -38.374 Base-Backbone interact. energy: -0.022 local terms energy: -57.956557 where: bonds (distance) C4'-P energy: -10.403 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -6.864 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: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -101.268510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.268510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.268510 (E_RNA) where: Base-Base interactions energy: -45.556 where: short stacking energy: -45.556 Base-Backbone interact. energy: -0.000 local terms energy: -55.712004 where: bonds (distance) C4'-P energy: -9.326 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -12.280 flat angles P-C4'-P energy: -5.054 tors. eta vs tors. theta energy: -14.241 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: 250 Temperature: 1.150000 Total energy: -84.932552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.932552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.932552 (E_RNA) where: Base-Base interactions energy: -29.179 where: short stacking energy: -29.179 Base-Backbone interact. energy: -0.030 local terms energy: -55.723242 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: -5.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -84.819170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.819170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.819170 (E_RNA) where: Base-Base interactions energy: -30.679 where: short stacking energy: -30.679 Base-Backbone interact. energy: -0.007 local terms energy: -54.133235 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -5.518 tors. eta vs tors. theta energy: -7.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -72.341503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.341503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.341503 (E_RNA) where: Base-Base interactions energy: -20.882 where: short stacking energy: -19.570 Base-Backbone interact. energy: -0.262 local terms energy: -51.197090 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -6.325 tors. eta vs tors. theta energy: 1.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -80.482525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.482525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.482525 (E_RNA) where: Base-Base interactions energy: -29.365 where: short stacking energy: -28.653 Base-Backbone interact. energy: -0.289 local terms energy: -50.828605 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -9.472 flat angles C4'-P-C4' energy: -12.253 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -6.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -65.806028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.806028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.806028 (E_RNA) where: Base-Base interactions energy: -22.465 where: short stacking energy: -21.254 Base-Backbone interact. energy: -0.038 local terms energy: -43.303248 where: bonds (distance) C4'-P energy: -8.746 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -6.931 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -2.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -145.042498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.042498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.042498 (E_RNA) where: Base-Base interactions energy: -77.971 where: short stacking energy: -49.262 Base-Backbone interact. energy: -0.046 local terms energy: -67.025783 where: bonds (distance) C4'-P energy: -10.407 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -15.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -109.759909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.759909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.759909 (E_RNA) where: Base-Base interactions energy: -49.159 where: short stacking energy: -42.145 Base-Backbone interact. energy: 0.279 local terms energy: -60.879801 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -6.932 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: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -105.387401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.387401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.387401 (E_RNA) where: Base-Base interactions energy: -41.966 where: short stacking energy: -41.283 Base-Backbone interact. energy: -0.100 local terms energy: -63.321076 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -12.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -103.866701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.866701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.866701 (E_RNA) where: Base-Base interactions energy: -36.475 where: short stacking energy: -36.475 Base-Backbone interact. energy: -0.013 local terms energy: -67.378279 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -9.420 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: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -99.808539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.808539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.808539 (E_RNA) where: Base-Base interactions energy: -42.265 where: short stacking energy: -42.265 Base-Backbone interact. energy: -0.033 local terms energy: -57.510725 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -11.502 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -6.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -80.278244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.278244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.278244 (E_RNA) where: Base-Base interactions energy: -33.451 where: short stacking energy: -31.532 Base-Backbone interact. energy: 1.696 local terms energy: -48.523170 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -2.597 tors. eta vs tors. theta energy: -5.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -81.261926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.261926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.261926 (E_RNA) where: Base-Base interactions energy: -28.100 where: short stacking energy: -26.946 Base-Backbone interact. energy: -0.128 local terms energy: -53.033965 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -10.961 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -75.595417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.595417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.595417 (E_RNA) where: Base-Base interactions energy: -28.549 where: short stacking energy: -13.528 Base-Backbone interact. energy: -0.207 local terms energy: -46.839462 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -7.996 flat angles C4'-P-C4' energy: -9.880 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -5.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -79.230651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.230651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.230651 (E_RNA) where: Base-Base interactions energy: -38.908 where: short stacking energy: -38.656 Base-Backbone interact. energy: -0.004 local terms energy: -40.319081 where: bonds (distance) C4'-P energy: -9.691 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -11.732 flat angles P-C4'-P energy: -0.226 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: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -65.237188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.237188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.237188 (E_RNA) where: Base-Base interactions energy: -23.507 where: short stacking energy: -23.507 Base-Backbone interact. energy: 0.043 local terms energy: -41.773258 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: 2.931 tors. eta vs tors. theta energy: -4.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -118.325718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.325718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.325718 (E_RNA) where: Base-Base interactions energy: -52.458 where: short stacking energy: -32.621 Base-Backbone interact. energy: -0.056 local terms energy: -65.810953 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -7.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -131.016942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.016942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.016942 (E_RNA) where: Base-Base interactions energy: -63.294 where: short stacking energy: -48.044 Base-Backbone interact. energy: -0.095 local terms energy: -67.627766 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -8.088 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: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -104.254223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.254223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.254223 (E_RNA) where: Base-Base interactions energy: -47.134 where: short stacking energy: -47.134 Base-Backbone interact. energy: -0.037 local terms energy: -57.083226 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -12.460 flat angles C4'-P-C4' energy: -9.191 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -12.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -98.525012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.525012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.525012 (E_RNA) where: Base-Base interactions energy: -42.482 where: short stacking energy: -35.603 Base-Backbone interact. energy: -0.112 local terms energy: -55.930680 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -8.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -104.081597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.081597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.081597 (E_RNA) where: Base-Base interactions energy: -44.201 where: short stacking energy: -44.201 Base-Backbone interact. energy: -0.297 local terms energy: -59.583410 where: bonds (distance) C4'-P energy: -8.815 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -9.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -82.493302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.493302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.493302 (E_RNA) where: Base-Base interactions energy: -32.865 where: short stacking energy: -28.272 Base-Backbone interact. energy: -0.316 local terms energy: -49.312849 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -11.949 flat angles P-C4'-P energy: -5.426 tors. eta vs tors. theta energy: -4.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -92.943569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.943569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.943569 (E_RNA) where: Base-Base interactions energy: -39.974 where: short stacking energy: -40.174 Base-Backbone interact. energy: -0.038 local terms energy: -52.930979 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -12.905 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -5.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -77.716664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.716664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.716664 (E_RNA) where: Base-Base interactions energy: -23.612 where: short stacking energy: -23.612 Base-Backbone interact. energy: 0.158 local terms energy: -54.262584 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -12.050 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -5.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -78.180323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.180323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.180323 (E_RNA) where: Base-Base interactions energy: -20.284 where: short stacking energy: -20.284 Base-Backbone interact. energy: -0.430 local terms energy: -57.465899 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -3.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -78.649696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.649696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.649696 (E_RNA) where: Base-Base interactions energy: -28.011 where: short stacking energy: -27.504 Base-Backbone interact. energy: -0.121 local terms energy: -50.517042 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -2.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -114.391644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.391644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.391644 (E_RNA) where: Base-Base interactions energy: -44.762 where: short stacking energy: -44.762 Base-Backbone interact. energy: -2.493 local terms energy: -67.137460 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -10.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -121.672933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.672933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.672933 (E_RNA) where: Base-Base interactions energy: -57.615 where: short stacking energy: -43.562 Base-Backbone interact. energy: -0.065 local terms energy: -63.992369 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -9.387 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -14.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -111.686471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.686471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.686471 (E_RNA) where: Base-Base interactions energy: -46.721 where: short stacking energy: -38.869 Base-Backbone interact. energy: -0.007 local terms energy: -64.957725 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -11.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -103.635555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.635555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.635555 (E_RNA) where: Base-Base interactions energy: -44.820 where: short stacking energy: -35.264 Base-Backbone interact. energy: -1.162 local terms energy: -57.653971 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -6.231 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: 253 Temperature: 1.100000 Total energy: -92.612528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.612528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.612528 (E_RNA) where: Base-Base interactions energy: -37.478 where: short stacking energy: -30.956 Base-Backbone interact. energy: -0.117 local terms energy: -55.018055 where: bonds (distance) C4'-P energy: -10.855 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -9.464 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: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -99.183838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.183838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.183838 (E_RNA) where: Base-Base interactions energy: -37.177 where: short stacking energy: -33.841 Base-Backbone interact. energy: -0.107 local terms energy: -61.899748 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -8.668 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: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -85.241600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.241600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.241600 (E_RNA) where: Base-Base interactions energy: -28.280 where: short stacking energy: -28.580 Base-Backbone interact. energy: 1.784 local terms energy: -58.745321 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -5.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -69.312374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.312374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.312374 (E_RNA) where: Base-Base interactions energy: -21.952 where: short stacking energy: -21.287 Base-Backbone interact. energy: -0.322 local terms energy: -47.038629 where: bonds (distance) C4'-P energy: -9.932 bonds (distance) P-C4' energy: -11.036 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -9.669 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: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -69.122363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.122363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.122363 (E_RNA) where: Base-Base interactions energy: -24.156 where: short stacking energy: -24.156 Base-Backbone interact. energy: -0.198 local terms energy: -44.768534 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -7.411 flat angles C4'-P-C4' energy: -11.290 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -83.397654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.397654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.397654 (E_RNA) where: Base-Base interactions energy: -27.715 where: short stacking energy: -27.715 Base-Backbone interact. energy: -0.112 local terms energy: -55.570347 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -134.449186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.449186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.449186 (E_RNA) where: Base-Base interactions energy: -60.930 where: short stacking energy: -60.930 Base-Backbone interact. energy: 0.284 local terms energy: -73.803364 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -10.269 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: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -117.417920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.417920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.417920 (E_RNA) where: Base-Base interactions energy: -53.061 where: short stacking energy: -53.061 Base-Backbone interact. energy: -0.059 local terms energy: -64.298450 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -9.819 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -12.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -106.557733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.557733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.557733 (E_RNA) where: Base-Base interactions energy: -42.721 where: short stacking energy: -42.854 Base-Backbone interact. energy: -0.472 local terms energy: -63.364085 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -9.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -107.725551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.725551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.725551 (E_RNA) where: Base-Base interactions energy: -45.428 where: short stacking energy: -37.142 Base-Backbone interact. energy: -0.778 local terms energy: -61.518834 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -11.428 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: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -96.915974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.915974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.915974 (E_RNA) where: Base-Base interactions energy: -42.425 where: short stacking energy: -42.925 Base-Backbone interact. energy: -0.052 local terms energy: -54.438504 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -7.228 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -7.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -94.022933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.022933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.022933 (E_RNA) where: Base-Base interactions energy: -38.606 where: short stacking energy: -32.066 Base-Backbone interact. energy: -0.141 local terms energy: -55.274963 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -9.984 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -8.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -81.017078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.017078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.017078 (E_RNA) where: Base-Base interactions energy: -27.497 where: short stacking energy: -27.295 Base-Backbone interact. energy: -0.002 local terms energy: -53.518564 where: bonds (distance) C4'-P energy: -10.345 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -3.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -77.255284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.255284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.255284 (E_RNA) where: Base-Base interactions energy: -25.559 where: short stacking energy: -24.824 Base-Backbone interact. energy: -0.080 local terms energy: -51.615563 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -2.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -84.386323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.386323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.386323 (E_RNA) where: Base-Base interactions energy: -30.596 where: short stacking energy: -30.596 Base-Backbone interact. energy: -1.068 local terms energy: -52.722203 where: bonds (distance) C4'-P energy: -5.874 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -9.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -90.692929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.692929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.692929 (E_RNA) where: Base-Base interactions energy: -34.299 where: short stacking energy: -27.742 Base-Backbone interact. energy: -0.016 local terms energy: -56.378641 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -4.324 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: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -140.366980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.366980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.366980 (E_RNA) where: Base-Base interactions energy: -67.856 where: short stacking energy: -67.856 Base-Backbone interact. energy: 0.679 local terms energy: -73.189846 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -13.947 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -20.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -107.949528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.949528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.949528 (E_RNA) where: Base-Base interactions energy: -44.807 where: short stacking energy: -44.807 Base-Backbone interact. energy: -0.104 local terms energy: -63.038542 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -10.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -105.792834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.792834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.792834 (E_RNA) where: Base-Base interactions energy: -40.508 where: short stacking energy: -40.508 Base-Backbone interact. energy: -0.858 local terms energy: -64.426582 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -10.621 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: 255 Temperature: 1.050000 Total energy: -101.706664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.706664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.706664 (E_RNA) where: Base-Base interactions energy: -36.600 where: short stacking energy: -36.600 Base-Backbone interact. energy: -0.000 local terms energy: -65.105736 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -7.467 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: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -97.533230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.533230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.533230 (E_RNA) where: Base-Base interactions energy: -40.328 where: short stacking energy: -40.928 Base-Backbone interact. energy: -0.112 local terms energy: -57.093341 where: bonds (distance) C4'-P energy: -9.319 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -7.638 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: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -93.336830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.336830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.336830 (E_RNA) where: Base-Base interactions energy: -35.013 where: short stacking energy: -35.013 Base-Backbone interact. energy: 0.913 local terms energy: -59.236063 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -12.051 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -9.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -80.625578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.625578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.625578 (E_RNA) where: Base-Base interactions energy: -29.198 where: short stacking energy: -29.198 Base-Backbone interact. energy: -0.063 local terms energy: -51.364344 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -8.130 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: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -84.528093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.528093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.528093 (E_RNA) where: Base-Base interactions energy: -33.002 where: short stacking energy: -23.612 Base-Backbone interact. energy: -0.044 local terms energy: -51.482117 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -9.297 flat angles P-C4'-P energy: -6.903 tors. eta vs tors. theta energy: -7.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -71.692863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.692863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.692863 (E_RNA) where: Base-Base interactions energy: -24.665 where: short stacking energy: -24.665 Base-Backbone interact. energy: -0.056 local terms energy: -46.972572 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -11.092 flat angles P-C4'-P energy: -6.826 tors. eta vs tors. theta energy: -1.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -69.324772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.324772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.324772 (E_RNA) where: Base-Base interactions energy: -20.982 where: short stacking energy: -20.982 Base-Backbone interact. energy: 0.022 local terms energy: -48.364322 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -11.343 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -132.855082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.855082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.855082 (E_RNA) where: Base-Base interactions energy: -63.187 where: short stacking energy: -63.187 Base-Backbone interact. energy: -0.009 local terms energy: -69.659313 where: bonds (distance) C4'-P energy: -10.915 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -20.090 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: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -129.605631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.605631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.605631 (E_RNA) where: Base-Base interactions energy: -62.228 where: short stacking energy: -52.670 Base-Backbone interact. energy: -0.025 local terms energy: -67.352116 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -12.330 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -15.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -107.103957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.103957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.103957 (E_RNA) where: Base-Base interactions energy: -44.519 where: short stacking energy: -44.519 Base-Backbone interact. energy: -0.104 local terms energy: -62.480987 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -9.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -105.641382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.641382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.641382 (E_RNA) where: Base-Base interactions energy: -43.030 where: short stacking energy: -43.030 Base-Backbone interact. energy: -0.004 local terms energy: -62.607961 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -11.643 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: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -87.909940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.909940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.909940 (E_RNA) where: Base-Base interactions energy: -38.640 where: short stacking energy: -38.640 Base-Backbone interact. energy: -0.573 local terms energy: -48.697335 where: bonds (distance) C4'-P energy: -7.575 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -11.455 flat angles P-C4'-P energy: -5.949 tors. eta vs tors. theta energy: -9.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -90.094020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.094020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.094020 (E_RNA) where: Base-Base interactions energy: -31.333 where: short stacking energy: -31.333 Base-Backbone interact. energy: -0.008 local terms energy: -58.753238 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -7.270 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: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -85.578483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.578483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.578483 (E_RNA) where: Base-Base interactions energy: -32.103 where: short stacking energy: -32.103 Base-Backbone interact. energy: -0.056 local terms energy: -53.419569 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -9.559 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -9.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -89.151700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.151700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.151700 (E_RNA) where: Base-Base interactions energy: -34.446 where: short stacking energy: -31.700 Base-Backbone interact. energy: -0.039 local terms energy: -54.665764 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -10.357 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -8.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -67.212210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.212210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.212210 (E_RNA) where: Base-Base interactions energy: -18.783 where: short stacking energy: -15.896 Base-Backbone interact. energy: -1.142 local terms energy: -47.286920 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -12.871 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -3.618 tors. eta vs tors. theta energy: -2.822 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: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -74.363616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.363616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.363616 (E_RNA) where: Base-Base interactions energy: -33.658 where: short stacking energy: -33.658 Base-Backbone interact. energy: -0.037 local terms energy: -40.668080 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -9.333 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -3.422 tors. eta vs tors. theta energy: -2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -125.204264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.204264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.204264 (E_RNA) where: Base-Base interactions energy: -54.382 where: short stacking energy: -54.382 Base-Backbone interact. energy: -0.002 local terms energy: -70.821100 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -11.901 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -14.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -119.580130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.580130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.580130 (E_RNA) where: Base-Base interactions energy: -50.862 where: short stacking energy: -50.862 Base-Backbone interact. energy: -0.051 local terms energy: -68.667390 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -114.993395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.993395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.993395 (E_RNA) where: Base-Base interactions energy: -56.374 where: short stacking energy: -45.512 Base-Backbone interact. energy: -0.366 local terms energy: -58.252896 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -10.262 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -10.875 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: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -103.224758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.224758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.224758 (E_RNA) where: Base-Base interactions energy: -41.722 where: short stacking energy: -41.722 Base-Backbone interact. energy: -0.064 local terms energy: -61.438928 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -9.355 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: 257 Temperature: 1.100000 Total energy: -100.626601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.626601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.626601 (E_RNA) where: Base-Base interactions energy: -46.297 where: short stacking energy: -45.637 Base-Backbone interact. energy: -0.802 local terms energy: -53.527674 where: bonds (distance) C4'-P energy: -9.956 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -10.114 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -10.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -84.518605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.518605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.518605 (E_RNA) where: Base-Base interactions energy: -36.464 where: short stacking energy: -36.464 Base-Backbone interact. energy: -0.176 local terms energy: -47.878348 where: bonds (distance) C4'-P energy: -8.345 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -6.213 tors. eta vs tors. theta energy: -5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -80.890143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.890143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.890143 (E_RNA) where: Base-Base interactions energy: -23.688 where: short stacking energy: -22.259 Base-Backbone interact. energy: -0.012 local terms energy: -57.190263 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -11.307 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -5.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -76.304716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.304716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.304716 (E_RNA) where: Base-Base interactions energy: -26.935 where: short stacking energy: -18.259 Base-Backbone interact. energy: -0.019 local terms energy: -49.350352 where: bonds (distance) C4'-P energy: -11.053 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -5.416 tors. eta vs tors. theta energy: -1.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -78.515395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.515395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.515395 (E_RNA) where: Base-Base interactions energy: -32.157 where: short stacking energy: -32.157 Base-Backbone interact. energy: -0.033 local terms energy: -46.325238 where: bonds (distance) C4'-P energy: -10.552 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -11.248 flat angles P-C4'-P energy: -5.228 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: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -77.133472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.133472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.133472 (E_RNA) where: Base-Base interactions energy: -30.402 where: short stacking energy: -28.949 Base-Backbone interact. energy: -0.119 local terms energy: -46.612274 where: bonds (distance) C4'-P energy: -11.798 bonds (distance) P-C4' energy: -6.379 flat angles C4'-P-C4' energy: -12.335 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -4.514 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: 258 Temperature: 0.900000 Total energy: -129.825911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.825911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.825911 (E_RNA) where: Base-Base interactions energy: -55.242 where: short stacking energy: -55.242 Base-Backbone interact. energy: -0.006 local terms energy: -74.578056 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -14.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -124.331764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.331764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.331764 (E_RNA) where: Base-Base interactions energy: -63.247 where: short stacking energy: -53.236 Base-Backbone interact. energy: 0.144 local terms energy: -61.228835 where: bonds (distance) C4'-P energy: -9.210 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -11.407 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -15.515 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: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -106.585842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.585842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.585842 (E_RNA) where: Base-Base interactions energy: -42.948 where: short stacking energy: -42.948 Base-Backbone interact. energy: -0.005 local terms energy: -63.633356 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -4.777 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -85.831471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.831471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.831471 (E_RNA) where: Base-Base interactions energy: -26.366 where: short stacking energy: -26.366 Base-Backbone interact. energy: -0.019 local terms energy: -59.446048 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -7.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -89.725188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.725188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.725188 (E_RNA) where: Base-Base interactions energy: -33.567 where: short stacking energy: -26.957 Base-Backbone interact. energy: -0.070 local terms energy: -56.087584 where: bonds (distance) C4'-P energy: -11.161 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -5.649 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: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -86.460215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.460215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.460215 (E_RNA) where: Base-Base interactions energy: -30.049 where: short stacking energy: -24.147 Base-Backbone interact. energy: -0.106 local terms energy: -56.304917 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -6.340 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: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -82.357888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.357888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.357888 (E_RNA) where: Base-Base interactions energy: -30.125 where: short stacking energy: -17.594 Base-Backbone interact. energy: 0.295 local terms energy: -52.527578 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -7.718 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: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -84.977167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.977167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.977167 (E_RNA) where: Base-Base interactions energy: -26.991 where: short stacking energy: -18.148 Base-Backbone interact. energy: -0.428 local terms energy: -57.557782 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -10.769 flat angles P-C4'-P energy: -9.376 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: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -83.368942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.368942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.368942 (E_RNA) where: Base-Base interactions energy: -40.789 where: short stacking energy: -25.846 Base-Backbone interact. energy: -0.199 local terms energy: -42.381239 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -8.708 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -5.821 tors. eta vs tors. theta energy: -3.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -70.983813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.983813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.983813 (E_RNA) where: Base-Base interactions energy: -20.972 where: short stacking energy: -20.972 Base-Backbone interact. energy: -0.079 local terms energy: -49.932804 where: bonds (distance) C4'-P energy: -10.552 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -4.715 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: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -116.900112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.900112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.900112 (E_RNA) where: Base-Base interactions energy: -45.512 where: short stacking energy: -45.512 Base-Backbone interact. energy: -0.075 local terms energy: -71.313731 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -13.165 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: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -119.440604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.440604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.440604 (E_RNA) where: Base-Base interactions energy: -58.422 where: short stacking energy: -46.462 Base-Backbone interact. energy: -0.061 local terms energy: -60.956876 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -10.580 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -10.991 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: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -101.619979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.619979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.619979 (E_RNA) where: Base-Base interactions energy: -39.671 where: short stacking energy: -39.671 Base-Backbone interact. energy: -0.055 local terms energy: -61.894753 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -10.457 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: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -88.931660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.931660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.931660 (E_RNA) where: Base-Base interactions energy: -34.277 where: short stacking energy: -33.862 Base-Backbone interact. energy: -1.246 local terms energy: -53.408675 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -86.409101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.409101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.409101 (E_RNA) where: Base-Base interactions energy: -35.623 where: short stacking energy: -36.423 Base-Backbone interact. energy: 0.644 local terms energy: -51.430039 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -8.815 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -10.080 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: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -96.701910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.701910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.701910 (E_RNA) where: Base-Base interactions energy: -42.090 where: short stacking energy: -37.604 Base-Backbone interact. energy: -0.197 local terms energy: -54.414497 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -10.544 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -7.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -92.468305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.468305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.468305 (E_RNA) where: Base-Base interactions energy: -37.070 where: short stacking energy: -25.692 Base-Backbone interact. energy: 0.913 local terms energy: -56.311606 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -4.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -75.310152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.310152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.310152 (E_RNA) where: Base-Base interactions energy: -26.144 where: short stacking energy: -25.910 Base-Backbone interact. energy: 0.030 local terms energy: -49.196354 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -11.486 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -0.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -76.294638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.294638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.294638 (E_RNA) where: Base-Base interactions energy: -17.318 where: short stacking energy: -17.318 Base-Backbone interact. energy: -0.001 local terms energy: -58.975409 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -12.785 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -10.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -68.525242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.525242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.525242 (E_RNA) where: Base-Base interactions energy: -23.621 where: short stacking energy: -23.621 Base-Backbone interact. energy: -0.566 local terms energy: -44.338382 where: bonds (distance) C4'-P energy: -10.461 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -8.674 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -3.791 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: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -119.165869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.165869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.165869 (E_RNA) where: Base-Base interactions energy: -55.816 where: short stacking energy: -43.236 Base-Backbone interact. energy: -0.013 local terms energy: -63.336722 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -8.301 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: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -109.065147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.065147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.065147 (E_RNA) where: Base-Base interactions energy: -46.572 where: short stacking energy: -38.027 Base-Backbone interact. energy: -0.120 local terms energy: -62.373352 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -11.200 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -6.683 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: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -106.211412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.211412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.211412 (E_RNA) where: Base-Base interactions energy: -40.643 where: short stacking energy: -40.643 Base-Backbone interact. energy: -0.012 local terms energy: -65.556107 where: bonds (distance) C4'-P energy: -11.050 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -11.925 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: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -105.219869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.219869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.219869 (E_RNA) where: Base-Base interactions energy: -47.843 where: short stacking energy: -47.843 Base-Backbone interact. energy: -0.064 local terms energy: -57.313520 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -10.653 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -9.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -90.076091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.076091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.076091 (E_RNA) where: Base-Base interactions energy: -27.220 where: short stacking energy: -27.220 Base-Backbone interact. energy: -0.247 local terms energy: -62.609039 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -5.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -89.640232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.640232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.640232 (E_RNA) where: Base-Base interactions energy: -41.711 where: short stacking energy: -35.067 Base-Backbone interact. energy: -0.104 local terms energy: -47.825284 where: bonds (distance) C4'-P energy: -11.454 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -11.210 flat angles P-C4'-P energy: -8.252 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: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -81.341659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.341659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.341659 (E_RNA) where: Base-Base interactions energy: -28.938 where: short stacking energy: -28.671 Base-Backbone interact. energy: -0.004 local terms energy: -52.398892 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -12.498 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -2.500 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: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -83.401575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.401575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.401575 (E_RNA) where: Base-Base interactions energy: -38.479 where: short stacking energy: -22.950 Base-Backbone interact. energy: -0.146 local terms energy: -44.776591 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -9.181 flat angles P-C4'-P energy: -3.714 tors. eta vs tors. theta energy: -1.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -74.663224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.663224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.663224 (E_RNA) where: Base-Base interactions energy: -34.892 where: short stacking energy: -33.931 Base-Backbone interact. energy: -0.060 local terms energy: -39.711245 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -8.027 flat angles P-C4'-P energy: -1.439 tors. eta vs tors. theta energy: -3.214 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: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -78.218989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.218989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.218989 (E_RNA) where: Base-Base interactions energy: -27.283 where: short stacking energy: -26.272 Base-Backbone interact. energy: -0.436 local terms energy: -50.500047 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -122.316641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.316641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.316641 (E_RNA) where: Base-Base interactions energy: -52.880 where: short stacking energy: -52.880 Base-Backbone interact. energy: -0.205 local terms energy: -69.231715 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -14.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -110.801654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.801654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.801654 (E_RNA) where: Base-Base interactions energy: -47.807 where: short stacking energy: -47.807 Base-Backbone interact. energy: -0.006 local terms energy: -62.988770 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -9.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -95.146380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.146380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.146380 (E_RNA) where: Base-Base interactions energy: -41.557 where: short stacking energy: -41.557 Base-Backbone interact. energy: -0.073 local terms energy: -53.516418 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -9.998 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -8.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -105.002383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.002383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.002383 (E_RNA) where: Base-Base interactions energy: -50.317 where: short stacking energy: -50.317 Base-Backbone interact. energy: -0.041 local terms energy: -54.644279 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -3.151 tors. eta vs tors. theta energy: -12.480 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: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -101.775958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.775958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.775958 (E_RNA) where: Base-Base interactions energy: -44.759 where: short stacking energy: -44.148 Base-Backbone interact. energy: -0.314 local terms energy: -56.703494 where: bonds (distance) C4'-P energy: -5.704 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -12.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -98.977618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.977618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.977618 (E_RNA) where: Base-Base interactions energy: -40.594 where: short stacking energy: -40.594 Base-Backbone interact. energy: -0.008 local terms energy: -58.375529 where: bonds (distance) C4'-P energy: -8.444 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -7.403 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: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -82.298253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.298253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.298253 (E_RNA) where: Base-Base interactions energy: -35.277 where: short stacking energy: -35.277 Base-Backbone interact. energy: -0.036 local terms energy: -46.985124 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -10.455 flat angles P-C4'-P energy: -4.773 tors. eta vs tors. theta energy: -5.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -79.446084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.446084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.446084 (E_RNA) where: Base-Base interactions energy: -36.156 where: short stacking energy: -32.171 Base-Backbone interact. energy: -0.971 local terms energy: -42.318928 where: bonds (distance) C4'-P energy: -8.087 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -9.869 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -2.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -80.958914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.958914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.958914 (E_RNA) where: Base-Base interactions energy: -29.526 where: short stacking energy: -29.350 Base-Backbone interact. energy: -0.243 local terms energy: -51.189686 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -9.284 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -6.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -74.060606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.060606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.060606 (E_RNA) where: Base-Base interactions energy: -26.634 where: short stacking energy: -26.634 Base-Backbone interact. energy: -0.007 local terms energy: -47.419104 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -11.673 flat angles P-C4'-P energy: -6.895 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: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -135.097870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.097870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.097870 (E_RNA) where: Base-Base interactions energy: -62.174 where: short stacking energy: -52.318 Base-Backbone interact. energy: -0.129 local terms energy: -72.794799 where: bonds (distance) C4'-P energy: -11.558 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -20.366 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: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -106.144132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.144132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.144132 (E_RNA) where: Base-Base interactions energy: -41.686 where: short stacking energy: -41.686 Base-Backbone interact. energy: -0.104 local terms energy: -64.354228 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -11.642 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -11.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -108.751153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.751153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.751153 (E_RNA) where: Base-Base interactions energy: -45.977 where: short stacking energy: -45.977 Base-Backbone interact. energy: -0.050 local terms energy: -62.723957 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -12.516 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -12.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -92.263925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.263925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.263925 (E_RNA) where: Base-Base interactions energy: -36.904 where: short stacking energy: -36.904 Base-Backbone interact. energy: -0.014 local terms energy: -55.346009 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -5.953 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: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -99.398200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.398200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.398200 (E_RNA) where: Base-Base interactions energy: -42.257 where: short stacking energy: -42.257 Base-Backbone interact. energy: -0.329 local terms energy: -56.812046 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -2.271 tors. eta vs tors. theta energy: -9.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -78.266562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.266562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.266562 (E_RNA) where: Base-Base interactions energy: -29.915 where: short stacking energy: -18.764 Base-Backbone interact. energy: -0.063 local terms energy: -48.288982 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: 2.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -78.039807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.039807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.039807 (E_RNA) where: Base-Base interactions energy: -29.829 where: short stacking energy: -26.065 Base-Backbone interact. energy: -0.081 local terms energy: -48.130145 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -6.969 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: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -71.036617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.036617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.036617 (E_RNA) where: Base-Base interactions energy: -20.479 where: short stacking energy: -20.479 Base-Backbone interact. energy: -0.165 local terms energy: -50.391929 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -0.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -73.592408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.592408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.592408 (E_RNA) where: Base-Base interactions energy: -30.665 where: short stacking energy: -30.665 Base-Backbone interact. energy: -0.020 local terms energy: -42.907363 where: bonds (distance) C4'-P energy: -8.854 bonds (distance) P-C4' energy: -11.704 flat angles C4'-P-C4' energy: -8.613 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -6.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -71.397974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.397974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.397974 (E_RNA) where: Base-Base interactions energy: -23.915 where: short stacking energy: -23.006 Base-Backbone interact. energy: -0.764 local terms energy: -46.718445 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -9.016 flat angles C4'-P-C4' energy: -9.341 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -4.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -134.019322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.019322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.019322 (E_RNA) where: Base-Base interactions energy: -60.513 where: short stacking energy: -60.513 Base-Backbone interact. energy: -0.000 local terms energy: -73.505948 where: bonds (distance) C4'-P energy: -10.668 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -20.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -108.671811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.671811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.671811 (E_RNA) where: Base-Base interactions energy: -54.074 where: short stacking energy: -34.696 Base-Backbone interact. energy: 0.785 local terms energy: -55.382854 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -10.294 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -8.728 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: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -102.065064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.065064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.065064 (E_RNA) where: Base-Base interactions energy: -39.597 where: short stacking energy: -39.597 Base-Backbone interact. energy: -0.099 local terms energy: -62.369334 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -7.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -105.833936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.833936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.833936 (E_RNA) where: Base-Base interactions energy: -42.209 where: short stacking energy: -42.209 Base-Backbone interact. energy: -0.114 local terms energy: -63.511105 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -13.230 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -11.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -97.992728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.992728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.992728 (E_RNA) where: Base-Base interactions energy: -44.625 where: short stacking energy: -37.469 Base-Backbone interact. energy: -0.150 local terms energy: -53.216885 where: bonds (distance) C4'-P energy: -7.571 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -6.489 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: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -92.347660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.347660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.347660 (E_RNA) where: Base-Base interactions energy: -32.638 where: short stacking energy: -32.638 Base-Backbone interact. energy: -0.034 local terms energy: -59.676088 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -10.873 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -7.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -79.984734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.984734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.984734 (E_RNA) where: Base-Base interactions energy: -29.611 where: short stacking energy: -29.611 Base-Backbone interact. energy: -0.092 local terms energy: -50.281534 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -11.864 flat angles C4'-P-C4' energy: -11.379 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -6.858 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: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -79.487991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.487991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.487991 (E_RNA) where: Base-Base interactions energy: -33.266 where: short stacking energy: -33.266 Base-Backbone interact. energy: -0.092 local terms energy: -46.130502 where: bonds (distance) C4'-P energy: -10.129 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -2.142 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -8.813 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: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -84.776467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.776467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.776467 (E_RNA) where: Base-Base interactions energy: -30.701 where: short stacking energy: -30.701 Base-Backbone interact. energy: 0.610 local terms energy: -54.685761 where: bonds (distance) C4'-P energy: -6.954 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -6.686 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: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -68.395482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.395482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.395482 (E_RNA) where: Base-Base interactions energy: -20.932 where: short stacking energy: -11.951 Base-Backbone interact. energy: 0.615 local terms energy: -48.077717 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: 4.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -115.763803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.763803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.763803 (E_RNA) where: Base-Base interactions energy: -51.826 where: short stacking energy: -51.826 Base-Backbone interact. energy: -0.005 local terms energy: -63.933021 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -12.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -121.431313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.431313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.431313 (E_RNA) where: Base-Base interactions energy: -53.030 where: short stacking energy: -38.126 Base-Backbone interact. energy: -0.082 local terms energy: -68.319516 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -13.090 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: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -107.339615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.339615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.339615 (E_RNA) where: Base-Base interactions energy: -50.417 where: short stacking energy: -49.597 Base-Backbone interact. energy: -0.092 local terms energy: -56.830742 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -9.806 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -13.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -88.335183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.335183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.335183 (E_RNA) where: Base-Base interactions energy: -32.098 where: short stacking energy: -32.098 Base-Backbone interact. energy: -0.081 local terms energy: -56.155958 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -5.913 tors. eta vs tors. theta energy: -6.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -91.045791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.045791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.045791 (E_RNA) where: Base-Base interactions energy: -38.332 where: short stacking energy: -32.459 Base-Backbone interact. energy: -0.105 local terms energy: -52.608506 where: bonds (distance) C4'-P energy: -5.971 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -8.068 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: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -81.379695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.379695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.379695 (E_RNA) where: Base-Base interactions energy: -26.510 where: short stacking energy: -26.510 Base-Backbone interact. energy: -0.178 local terms energy: -54.691520 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -76.583784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.583784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.583784 (E_RNA) where: Base-Base interactions energy: -30.435 where: short stacking energy: -22.595 Base-Backbone interact. energy: -0.028 local terms energy: -46.121095 where: bonds (distance) C4'-P energy: -10.097 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -11.875 flat angles P-C4'-P energy: -4.156 tors. eta vs tors. theta energy: -6.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -74.047378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.047378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.047378 (E_RNA) where: Base-Base interactions energy: -17.350 where: short stacking energy: -16.745 Base-Backbone interact. energy: -0.168 local terms energy: -56.529412 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -3.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -69.021764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.021764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.021764 (E_RNA) where: Base-Base interactions energy: -25.667 where: short stacking energy: -19.707 Base-Backbone interact. energy: -0.122 local terms energy: -43.232721 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -10.886 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -4.816 tors. eta vs tors. theta energy: -1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -73.595384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.595384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.595384 (E_RNA) where: Base-Base interactions energy: -28.886 where: short stacking energy: -28.886 Base-Backbone interact. energy: -0.090 local terms energy: -44.619489 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -9.718 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -0.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -116.645762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.645762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.645762 (E_RNA) where: Base-Base interactions energy: -47.654 where: short stacking energy: -47.654 Base-Backbone interact. energy: -0.024 local terms energy: -68.967257 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -116.513218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.513218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.513218 (E_RNA) where: Base-Base interactions energy: -51.507 where: short stacking energy: -43.163 Base-Backbone interact. energy: -0.028 local terms energy: -64.978226 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -9.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -104.495589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.495589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.495589 (E_RNA) where: Base-Base interactions energy: -41.168 where: short stacking energy: -41.168 Base-Backbone interact. energy: -0.126 local terms energy: -63.201749 where: bonds (distance) C4'-P energy: -10.647 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -12.083 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -12.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -96.916652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.916652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.916652 (E_RNA) where: Base-Base interactions energy: -39.936 where: short stacking energy: -35.200 Base-Backbone interact. energy: -0.586 local terms energy: -56.394384 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -4.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -87.834105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.834105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.834105 (E_RNA) where: Base-Base interactions energy: -29.210 where: short stacking energy: -28.484 Base-Backbone interact. energy: -0.774 local terms energy: -57.849486 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -8.205 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: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -85.447866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.447866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.447866 (E_RNA) where: Base-Base interactions energy: -29.990 where: short stacking energy: -29.990 Base-Backbone interact. energy: -0.629 local terms energy: -54.829229 where: bonds (distance) C4'-P energy: -10.034 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -3.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -83.971622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.971622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.971622 (E_RNA) where: Base-Base interactions energy: -37.643 where: short stacking energy: -37.643 Base-Backbone interact. energy: -0.276 local terms energy: -46.052532 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -11.357 flat angles C4'-P-C4' energy: -10.722 flat angles P-C4'-P energy: -7.005 tors. eta vs tors. theta energy: -9.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -72.819293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.819293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.819293 (E_RNA) where: Base-Base interactions energy: -24.198 where: short stacking energy: -24.198 Base-Backbone interact. energy: -0.907 local terms energy: -47.714058 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -10.533 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -2.595 tors. eta vs tors. theta energy: -5.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -75.039372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.039372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.039372 (E_RNA) where: Base-Base interactions energy: -25.645 where: short stacking energy: -25.645 Base-Backbone interact. energy: -0.201 local terms energy: -49.193538 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -3.604 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: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -66.591877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.591877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.591877 (E_RNA) where: Base-Base interactions energy: -19.513 where: short stacking energy: -19.513 Base-Backbone interact. energy: -0.016 local terms energy: -47.063028 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -11.666 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -3.964 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: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -116.459314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.459314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.459314 (E_RNA) where: Base-Base interactions energy: -52.169 where: short stacking energy: -43.687 Base-Backbone interact. energy: -0.016 local terms energy: -64.274173 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -8.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -114.024545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.024545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.024545 (E_RNA) where: Base-Base interactions energy: -51.150 where: short stacking energy: -48.928 Base-Backbone interact. energy: 0.555 local terms energy: -63.429251 where: bonds (distance) C4'-P energy: -10.942 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -99.379170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.379170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.379170 (E_RNA) where: Base-Base interactions energy: -41.866 where: short stacking energy: -30.781 Base-Backbone interact. energy: -0.099 local terms energy: -57.414706 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -5.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -93.953352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.953352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.953352 (E_RNA) where: Base-Base interactions energy: -39.306 where: short stacking energy: -37.090 Base-Backbone interact. energy: -0.171 local terms energy: -54.476270 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -6.439 tors. eta vs tors. theta energy: -6.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -92.384813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.384813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.384813 (E_RNA) where: Base-Base interactions energy: -35.633 where: short stacking energy: -32.988 Base-Backbone interact. energy: 1.184 local terms energy: -57.936242 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -90.635645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.635645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.635645 (E_RNA) where: Base-Base interactions energy: -30.622 where: short stacking energy: -30.622 Base-Backbone interact. energy: -0.004 local terms energy: -60.009371 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -7.496 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: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -82.098160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.098160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.098160 (E_RNA) where: Base-Base interactions energy: -25.395 where: short stacking energy: -25.395 Base-Backbone interact. energy: -0.093 local terms energy: -56.609870 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -10.615 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -4.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -83.311544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.311544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.311544 (E_RNA) where: Base-Base interactions energy: -33.878 where: short stacking energy: -30.294 Base-Backbone interact. energy: -0.144 local terms energy: -49.289373 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -12.509 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -4.339 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: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -78.963803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.963803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.963803 (E_RNA) where: Base-Base interactions energy: -26.935 where: short stacking energy: -26.935 Base-Backbone interact. energy: -0.112 local terms energy: -51.917266 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -10.928 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -5.965 tors. eta vs tors. theta energy: -9.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -65.417567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.417567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.417567 (E_RNA) where: Base-Base interactions energy: -22.676 where: short stacking energy: -20.580 Base-Backbone interact. energy: -0.214 local terms energy: -42.526992 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -11.240 flat angles C4'-P-C4' energy: -8.372 flat angles P-C4'-P energy: -2.680 tors. eta vs tors. theta energy: -3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -126.044255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.044255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.044255 (E_RNA) where: Base-Base interactions energy: -57.147 where: short stacking energy: -47.478 Base-Backbone interact. energy: -0.119 local terms energy: -68.778765 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -16.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -116.153124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.153124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.153124 (E_RNA) where: Base-Base interactions energy: -48.646 where: short stacking energy: -48.487 Base-Backbone interact. energy: -0.001 local terms energy: -67.506019 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -9.003 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: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -101.623306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.623306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.623306 (E_RNA) where: Base-Base interactions energy: -41.909 where: short stacking energy: -41.909 Base-Backbone interact. energy: -0.903 local terms energy: -58.811139 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -10.675 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -9.533 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: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -97.262510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.262510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.262510 (E_RNA) where: Base-Base interactions energy: -41.470 where: short stacking energy: -41.470 Base-Backbone interact. energy: -0.095 local terms energy: -55.697538 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -8.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -87.426787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.426787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.426787 (E_RNA) where: Base-Base interactions energy: -28.392 where: short stacking energy: -28.392 Base-Backbone interact. energy: -0.105 local terms energy: -58.929767 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -12.787 flat angles P-C4'-P energy: -5.444 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -88.085071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.085071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.085071 (E_RNA) where: Base-Base interactions energy: -37.139 where: short stacking energy: -37.139 Base-Backbone interact. energy: -0.095 local terms energy: -50.851715 where: bonds (distance) C4'-P energy: -8.474 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -5.896 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: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -99.462006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.462006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.462006 (E_RNA) where: Base-Base interactions energy: -42.220 where: short stacking energy: -42.220 Base-Backbone interact. energy: -0.032 local terms energy: -57.210353 where: bonds (distance) C4'-P energy: -10.804 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -7.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -77.385019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.385019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.385019 (E_RNA) where: Base-Base interactions energy: -25.287 where: short stacking energy: -25.287 Base-Backbone interact. energy: -0.034 local terms energy: -52.064383 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -11.705 flat angles C4'-P-C4' energy: -8.791 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -5.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -72.915148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.915148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.915148 (E_RNA) where: Base-Base interactions energy: -29.433 where: short stacking energy: -29.433 Base-Backbone interact. energy: -0.199 local terms energy: -43.283815 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -10.942 flat angles P-C4'-P energy: 1.149 tors. eta vs tors. theta energy: -3.689 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: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -73.012467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.012467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.012467 (E_RNA) where: Base-Base interactions energy: -26.418 where: short stacking energy: -25.497 Base-Backbone interact. energy: -0.069 local terms energy: -46.525666 where: bonds (distance) C4'-P energy: -6.209 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -9.966 flat angles P-C4'-P energy: -5.016 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: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -133.684377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.684377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.684377 (E_RNA) where: Base-Base interactions energy: -66.029 where: short stacking energy: -56.753 Base-Backbone interact. energy: -0.002 local terms energy: -67.653401 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -15.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -119.059136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.059136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.059136 (E_RNA) where: Base-Base interactions energy: -60.094 where: short stacking energy: -46.882 Base-Backbone interact. energy: -0.115 local terms energy: -58.850203 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -11.059 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -9.818 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: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -125.447632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.447632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.447632 (E_RNA) where: Base-Base interactions energy: -55.901 where: short stacking energy: -55.901 Base-Backbone interact. energy: -0.006 local terms energy: -69.540466 where: bonds (distance) C4'-P energy: -9.273 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -18.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -96.680619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.680619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.680619 (E_RNA) where: Base-Base interactions energy: -35.846 where: short stacking energy: -35.846 Base-Backbone interact. energy: -0.102 local terms energy: -60.733136 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -9.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -86.170155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.170155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.170155 (E_RNA) where: Base-Base interactions energy: -32.386 where: short stacking energy: -32.386 Base-Backbone interact. energy: -0.411 local terms energy: -53.372283 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -6.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -91.442008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.442008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.442008 (E_RNA) where: Base-Base interactions energy: -40.305 where: short stacking energy: -40.305 Base-Backbone interact. energy: -0.072 local terms energy: -51.064435 where: bonds (distance) C4'-P energy: -10.699 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -11.457 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: -10.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -82.429911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.429911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.429911 (E_RNA) where: Base-Base interactions energy: -36.313 where: short stacking energy: -35.938 Base-Backbone interact. energy: -0.095 local terms energy: -46.022219 where: bonds (distance) C4'-P energy: -7.657 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -9.839 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -81.828482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.828482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.828482 (E_RNA) where: Base-Base interactions energy: -34.567 where: short stacking energy: -34.567 Base-Backbone interact. energy: -0.052 local terms energy: -47.209085 where: bonds (distance) C4'-P energy: -11.484 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -9.974 flat angles P-C4'-P energy: -2.459 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -74.566707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.566707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.566707 (E_RNA) where: Base-Base interactions energy: -17.098 where: short stacking energy: -16.257 Base-Backbone interact. energy: -0.326 local terms energy: -57.142405 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -2.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -65.166603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.166603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.166603 (E_RNA) where: Base-Base interactions energy: -19.981 where: short stacking energy: -19.981 Base-Backbone interact. energy: 2.416 local terms energy: -47.601676 where: bonds (distance) C4'-P energy: -10.514 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -6.224 tors. eta vs tors. theta energy: -3.975 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: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -134.100995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.100995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.100995 (E_RNA) where: Base-Base interactions energy: -64.898 where: short stacking energy: -55.688 Base-Backbone interact. energy: 1.321 local terms energy: -70.523525 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -15.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -110.791091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.791091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.791091 (E_RNA) where: Base-Base interactions energy: -50.376 where: short stacking energy: -50.376 Base-Backbone interact. energy: -0.007 local terms energy: -60.407953 where: bonds (distance) C4'-P energy: -11.132 bonds (distance) P-C4' energy: -11.639 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -13.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -114.807901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.807901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.807901 (E_RNA) where: Base-Base interactions energy: -51.712 where: short stacking energy: -34.275 Base-Backbone interact. energy: -0.081 local terms energy: -63.014982 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -8.686 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: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -93.085336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.085336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.085336 (E_RNA) where: Base-Base interactions energy: -33.219 where: short stacking energy: -33.219 Base-Backbone interact. energy: -0.158 local terms energy: -59.708246 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -6.626 tors. eta vs tors. theta energy: -10.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -95.452578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.452578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.452578 (E_RNA) where: Base-Base interactions energy: -35.624 where: short stacking energy: -34.765 Base-Backbone interact. energy: 0.216 local terms energy: -60.044832 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -5.348 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: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -100.959163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.959163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.959163 (E_RNA) where: Base-Base interactions energy: -42.001 where: short stacking energy: -42.001 Base-Backbone interact. energy: -0.002 local terms energy: -58.956280 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -6.574 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: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -84.284940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.284940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.284940 (E_RNA) where: Base-Base interactions energy: -21.792 where: short stacking energy: -21.792 Base-Backbone interact. energy: -1.056 local terms energy: -61.436358 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -5.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -79.311016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.311016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.311016 (E_RNA) where: Base-Base interactions energy: -27.549 where: short stacking energy: -19.362 Base-Backbone interact. energy: -0.180 local terms energy: -51.582660 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -12.161 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -3.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -66.877211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.877211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.877211 (E_RNA) where: Base-Base interactions energy: -24.924 where: short stacking energy: -15.098 Base-Backbone interact. energy: -0.152 local terms energy: -41.801069 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -11.507 flat angles P-C4'-P energy: -4.916 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: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -75.379987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.379987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.379987 (E_RNA) where: Base-Base interactions energy: -28.712 where: short stacking energy: -28.712 Base-Backbone interact. energy: -0.193 local terms energy: -46.474613 where: bonds (distance) C4'-P energy: -10.664 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -7.026 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -131.617654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.617654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.617654 (E_RNA) where: Base-Base interactions energy: -65.208 where: short stacking energy: -53.974 Base-Backbone interact. energy: -0.092 local terms energy: -66.318600 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -16.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -110.756930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.756930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.756930 (E_RNA) where: Base-Base interactions energy: -44.369 where: short stacking energy: -44.369 Base-Backbone interact. energy: -0.002 local terms energy: -66.385977 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -7.292 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: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -93.677780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.677780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.677780 (E_RNA) where: Base-Base interactions energy: -33.208 where: short stacking energy: -33.208 Base-Backbone interact. energy: -0.216 local terms energy: -60.254262 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -8.690 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: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -118.677774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.677774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.677774 (E_RNA) where: Base-Base interactions energy: -53.774 where: short stacking energy: -43.887 Base-Backbone interact. energy: -0.034 local terms energy: -64.869609 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -8.647 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: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -87.742358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.742358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.742358 (E_RNA) where: Base-Base interactions energy: -35.198 where: short stacking energy: -35.198 Base-Backbone interact. energy: -0.140 local terms energy: -52.404529 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -8.084 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -8.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -83.813121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.813121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.813121 (E_RNA) where: Base-Base interactions energy: -30.234 where: short stacking energy: -29.275 Base-Backbone interact. energy: -0.100 local terms energy: -53.479025 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -4.687 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: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -76.506561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.506561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.506561 (E_RNA) where: Base-Base interactions energy: -26.284 where: short stacking energy: -24.242 Base-Backbone interact. energy: -1.131 local terms energy: -49.091255 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -9.256 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -0.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -91.673778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.673778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.673778 (E_RNA) where: Base-Base interactions energy: -39.999 where: short stacking energy: -39.778 Base-Backbone interact. energy: 0.963 local terms energy: -52.638478 where: bonds (distance) C4'-P energy: -9.965 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -9.024 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -5.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -69.803325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.803325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.803325 (E_RNA) where: Base-Base interactions energy: -22.340 where: short stacking energy: -22.340 Base-Backbone interact. energy: -0.207 local terms energy: -47.256710 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -7.891 flat angles P-C4'-P energy: -5.128 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: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -76.899951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.899951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.899951 (E_RNA) where: Base-Base interactions energy: -24.972 where: short stacking energy: -24.972 Base-Backbone interact. energy: -0.047 local terms energy: -51.880546 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -9.854 flat angles P-C4'-P energy: -12.500 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: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -121.588499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.588499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.588499 (E_RNA) where: Base-Base interactions energy: -46.626 where: short stacking energy: -46.626 Base-Backbone interact. energy: -0.011 local terms energy: -74.951602 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -15.356 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: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -120.956486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.956486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.956486 (E_RNA) where: Base-Base interactions energy: -52.511 where: short stacking energy: -50.243 Base-Backbone interact. energy: -0.768 local terms energy: -67.677375 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -11.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -108.585785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.585785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.585785 (E_RNA) where: Base-Base interactions energy: -46.596 where: short stacking energy: -46.696 Base-Backbone interact. energy: 0.096 local terms energy: -62.085903 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -9.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -99.201468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.201468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.201468 (E_RNA) where: Base-Base interactions energy: -39.475 where: short stacking energy: -38.143 Base-Backbone interact. energy: -0.241 local terms energy: -59.485713 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -10.031 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: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -98.177269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.177269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.177269 (E_RNA) where: Base-Base interactions energy: -39.109 where: short stacking energy: -32.463 Base-Backbone interact. energy: 0.881 local terms energy: -59.949501 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -11.617 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: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -83.020558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.020558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.020558 (E_RNA) where: Base-Base interactions energy: -26.770 where: short stacking energy: -26.770 Base-Backbone interact. energy: -0.133 local terms energy: -56.117553 where: bonds (distance) C4'-P energy: -10.319 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -8.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -75.249063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.249063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.249063 (E_RNA) where: Base-Base interactions energy: -28.444 where: short stacking energy: -27.009 Base-Backbone interact. energy: -0.152 local terms energy: -46.653760 where: bonds (distance) C4'-P energy: -11.036 bonds (distance) P-C4' energy: -12.252 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -1.606 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: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -75.948666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.948666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.948666 (E_RNA) where: Base-Base interactions energy: -18.042 where: short stacking energy: -18.042 Base-Backbone interact. energy: -0.196 local terms energy: -57.710426 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -7.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -77.182327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.182327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.182327 (E_RNA) where: Base-Base interactions energy: -21.143 where: short stacking energy: -21.143 Base-Backbone interact. energy: 0.116 local terms energy: -56.155272 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -12.572 flat angles C4'-P-C4' energy: -11.859 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -5.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -69.404663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.404663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.404663 (E_RNA) where: Base-Base interactions energy: -21.892 where: short stacking energy: -10.792 Base-Backbone interact. energy: -0.278 local terms energy: -47.235011 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -11.971 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: 3.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -130.430637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.430637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.430637 (E_RNA) where: Base-Base interactions energy: -61.353 where: short stacking energy: -58.555 Base-Backbone interact. energy: 0.635 local terms energy: -69.712761 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -18.493 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: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -119.784098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.784098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.784098 (E_RNA) where: Base-Base interactions energy: -55.491 where: short stacking energy: -44.896 Base-Backbone interact. energy: -0.007 local terms energy: -64.286599 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -11.297 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -12.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -107.851356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.851356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.851356 (E_RNA) where: Base-Base interactions energy: -43.966 where: short stacking energy: -43.966 Base-Backbone interact. energy: -0.090 local terms energy: -63.795128 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -9.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -100.015232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.015232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.015232 (E_RNA) where: Base-Base interactions energy: -39.743 where: short stacking energy: -39.743 Base-Backbone interact. energy: -0.212 local terms energy: -60.060443 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -8.563 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: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -102.002699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.002699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.002699 (E_RNA) where: Base-Base interactions energy: -52.749 where: short stacking energy: -37.994 Base-Backbone interact. energy: 0.106 local terms energy: -49.359177 where: bonds (distance) C4'-P energy: -9.364 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -8.423 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -2.820 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: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -79.623494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.623494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.623494 (E_RNA) where: Base-Base interactions energy: -29.394 where: short stacking energy: -18.640 Base-Backbone interact. energy: -0.436 local terms energy: -49.792876 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -86.261692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.261692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.261692 (E_RNA) where: Base-Base interactions energy: -30.867 where: short stacking energy: -30.867 Base-Backbone interact. energy: -0.192 local terms energy: -55.202408 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -6.964 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: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -87.331706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.331706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.331706 (E_RNA) where: Base-Base interactions energy: -33.377 where: short stacking energy: -33.377 Base-Backbone interact. energy: -0.087 local terms energy: -53.868124 where: bonds (distance) C4'-P energy: -8.991 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -7.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -78.113001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.113001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.113001 (E_RNA) where: Base-Base interactions energy: -23.069 where: short stacking energy: -23.069 Base-Backbone interact. energy: -0.133 local terms energy: -54.911086 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -11.027 flat angles P-C4'-P energy: -9.680 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: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -67.184016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.184016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.184016 (E_RNA) where: Base-Base interactions energy: -18.881 where: short stacking energy: -19.881 Base-Backbone interact. energy: 0.377 local terms energy: -48.680034 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -10.145 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -3.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -130.419667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.419667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.419667 (E_RNA) where: Base-Base interactions energy: -56.961 where: short stacking energy: -56.961 Base-Backbone interact. energy: -0.113 local terms energy: -73.345737 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -18.723 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: 273 Temperature: 0.950000 Total energy: -111.989138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.989138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.989138 (E_RNA) where: Base-Base interactions energy: -51.325 where: short stacking energy: -42.379 Base-Backbone interact. energy: -0.042 local terms energy: -60.622240 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -5.903 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: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -99.212663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.212663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.212663 (E_RNA) where: Base-Base interactions energy: -34.018 where: short stacking energy: -32.832 Base-Backbone interact. energy: -0.809 local terms energy: -64.385908 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -10.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -94.391628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.391628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.391628 (E_RNA) where: Base-Base interactions energy: -39.920 where: short stacking energy: -31.947 Base-Backbone interact. energy: -0.019 local terms energy: -54.452631 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -5.555 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: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -87.136573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.136573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.136573 (E_RNA) where: Base-Base interactions energy: -33.899 where: short stacking energy: -32.734 Base-Backbone interact. energy: -0.122 local terms energy: -53.115217 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -10.863 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -5.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -93.869750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.869750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.869750 (E_RNA) where: Base-Base interactions energy: -36.384 where: short stacking energy: -36.384 Base-Backbone interact. energy: -0.031 local terms energy: -57.455145 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -93.993572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.993572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.993572 (E_RNA) where: Base-Base interactions energy: -35.144 where: short stacking energy: -35.144 Base-Backbone interact. energy: -0.111 local terms energy: -58.738722 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -3.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -72.973125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.973125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.973125 (E_RNA) where: Base-Base interactions energy: -27.526 where: short stacking energy: -23.987 Base-Backbone interact. energy: -0.199 local terms energy: -45.247853 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -9.513 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: 1.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -78.022039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.022039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.022039 (E_RNA) where: Base-Base interactions energy: -23.659 where: short stacking energy: -23.659 Base-Backbone interact. energy: 1.185 local terms energy: -55.548574 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -10.642 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: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -65.587882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.587882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.587882 (E_RNA) where: Base-Base interactions energy: -15.706 where: short stacking energy: -15.706 Base-Backbone interact. energy: -0.021 local terms energy: -49.861591 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -10.759 flat angles C4'-P-C4' energy: -11.730 flat angles P-C4'-P energy: -8.534 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: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -144.241839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.241839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.241839 (E_RNA) where: Base-Base interactions energy: -71.934 where: short stacking energy: -60.693 Base-Backbone interact. energy: -0.000 local terms energy: -72.308045 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -116.978740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.978740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.978740 (E_RNA) where: Base-Base interactions energy: -51.654 where: short stacking energy: -51.654 Base-Backbone interact. energy: -0.000 local terms energy: -65.324197 where: bonds (distance) C4'-P energy: -11.570 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -16.840 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: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -114.464023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.464023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.464023 (E_RNA) where: Base-Base interactions energy: -46.939 where: short stacking energy: -46.356 Base-Backbone interact. energy: 1.951 local terms energy: -69.476320 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -14.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -107.661829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.661829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.661829 (E_RNA) where: Base-Base interactions energy: -47.380 where: short stacking energy: -44.738 Base-Backbone interact. energy: -0.033 local terms energy: -60.248790 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -5.650 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: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -102.890494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.890494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.890494 (E_RNA) where: Base-Base interactions energy: -38.057 where: short stacking energy: -38.057 Base-Backbone interact. energy: 0.211 local terms energy: -65.044104 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -9.065 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: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -90.801209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.801209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.801209 (E_RNA) where: Base-Base interactions energy: -31.105 where: short stacking energy: -31.105 Base-Backbone interact. energy: -0.181 local terms energy: -59.514793 where: bonds (distance) C4'-P energy: -11.058 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -9.441 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: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -88.287010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.287010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.287010 (E_RNA) where: Base-Base interactions energy: -32.832 where: short stacking energy: -29.068 Base-Backbone interact. energy: -0.105 local terms energy: -55.349807 where: bonds (distance) C4'-P energy: -7.910 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -7.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -74.973462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.973462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.973462 (E_RNA) where: Base-Base interactions energy: -30.641 where: short stacking energy: -30.641 Base-Backbone interact. energy: -1.164 local terms energy: -43.168402 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -11.099 flat angles P-C4'-P energy: -2.545 tors. eta vs tors. theta energy: -5.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -73.598080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.598080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.598080 (E_RNA) where: Base-Base interactions energy: -20.745 where: short stacking energy: -20.273 Base-Backbone interact. energy: -0.002 local terms energy: -52.850623 where: bonds (distance) C4'-P energy: -11.036 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -11.010 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -7.050 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: 274 Temperature: 1.350000 Total energy: -67.788837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.788837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.788837 (E_RNA) where: Base-Base interactions energy: -17.880 where: short stacking energy: -17.151 Base-Backbone interact. energy: -0.375 local terms energy: -49.533618 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: 2.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -133.494664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.494664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.494664 (E_RNA) where: Base-Base interactions energy: -70.848 where: short stacking energy: -55.139 Base-Backbone interact. energy: -0.207 local terms energy: -62.439726 where: bonds (distance) C4'-P energy: -10.283 bonds (distance) P-C4' energy: -11.460 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -113.084786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.084786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.084786 (E_RNA) where: Base-Base interactions energy: -53.271 where: short stacking energy: -38.917 Base-Backbone interact. energy: 0.127 local terms energy: -59.941268 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -12.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -109.820527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.820527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.820527 (E_RNA) where: Base-Base interactions energy: -43.628 where: short stacking energy: -43.628 Base-Backbone interact. energy: -0.076 local terms energy: -66.116308 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -12.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -95.692393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.692393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.692393 (E_RNA) where: Base-Base interactions energy: -40.697 where: short stacking energy: -40.697 Base-Backbone interact. energy: -0.124 local terms energy: -54.871478 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -4.554 tors. eta vs tors. theta energy: -9.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -85.959285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.959285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.959285 (E_RNA) where: Base-Base interactions energy: -35.439 where: short stacking energy: -23.116 Base-Backbone interact. energy: -0.126 local terms energy: -50.394007 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -8.761 flat angles P-C4'-P energy: -7.341 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: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -90.126700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.126700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.126700 (E_RNA) where: Base-Base interactions energy: -38.167 where: short stacking energy: -38.167 Base-Backbone interact. energy: -0.228 local terms energy: -51.731183 where: bonds (distance) C4'-P energy: -6.544 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -10.317 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: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -94.817059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.817059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.817059 (E_RNA) where: Base-Base interactions energy: -35.513 where: short stacking energy: -35.513 Base-Backbone interact. energy: -0.078 local terms energy: -59.226487 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -11.282 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: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -87.331881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.331881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.331881 (E_RNA) where: Base-Base interactions energy: -33.916 where: short stacking energy: -33.916 Base-Backbone interact. energy: 0.488 local terms energy: -53.903644 where: bonds (distance) C4'-P energy: -10.755 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -10.060 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -8.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -73.523996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.523996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.523996 (E_RNA) where: Base-Base interactions energy: -27.642 where: short stacking energy: -27.642 Base-Backbone interact. energy: -0.174 local terms energy: -45.707579 where: bonds (distance) C4'-P energy: -9.057 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -11.269 flat angles P-C4'-P energy: -4.724 tors. eta vs tors. theta energy: -3.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -72.322707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.322707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.322707 (E_RNA) where: Base-Base interactions energy: -21.970 where: short stacking energy: -21.970 Base-Backbone interact. energy: -0.188 local terms energy: -50.165585 where: bonds (distance) C4'-P energy: -10.990 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -7.231 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: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -127.505924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.505924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.505924 (E_RNA) where: Base-Base interactions energy: -57.694 where: short stacking energy: -57.694 Base-Backbone interact. energy: -0.003 local terms energy: -69.808233 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -17.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -112.086537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.086537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.086537 (E_RNA) where: Base-Base interactions energy: -47.750 where: short stacking energy: -38.813 Base-Backbone interact. energy: -0.136 local terms energy: -64.200382 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -5.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -113.360988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.360988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.360988 (E_RNA) where: Base-Base interactions energy: -49.433 where: short stacking energy: -48.659 Base-Backbone interact. energy: -0.215 local terms energy: -63.712654 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -10.701 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -14.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -102.401469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.401469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.401469 (E_RNA) where: Base-Base interactions energy: -45.905 where: short stacking energy: -35.377 Base-Backbone interact. energy: -0.099 local terms energy: -56.397367 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -8.375 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -6.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -98.650629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.650629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.650629 (E_RNA) where: Base-Base interactions energy: -39.449 where: short stacking energy: -33.789 Base-Backbone interact. energy: -0.163 local terms energy: -59.038252 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -7.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -92.167535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.167535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.167535 (E_RNA) where: Base-Base interactions energy: -37.873 where: short stacking energy: -36.922 Base-Backbone interact. energy: -0.309 local terms energy: -53.985611 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -6.997 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -80.593561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.593561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.593561 (E_RNA) where: Base-Base interactions energy: -30.061 where: short stacking energy: -30.461 Base-Backbone interact. energy: -0.206 local terms energy: -50.326876 where: bonds (distance) C4'-P energy: -9.529 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -4.093 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: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -76.478710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.478710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.478710 (E_RNA) where: Base-Base interactions energy: -18.246 where: short stacking energy: -18.246 Base-Backbone interact. energy: -0.165 local terms energy: -58.067589 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -72.584850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.584850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.584850 (E_RNA) where: Base-Base interactions energy: -30.198 where: short stacking energy: -30.198 Base-Backbone interact. energy: -0.247 local terms energy: -42.139671 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -13.525 flat angles P-C4'-P energy: 0.881 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: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -65.415110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.415110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.415110 (E_RNA) where: Base-Base interactions energy: -21.341 where: short stacking energy: -21.128 Base-Backbone interact. energy: -0.232 local terms energy: -43.841642 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -1.171 tors. eta vs tors. theta energy: -0.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -119.057233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.057233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.057233 (E_RNA) where: Base-Base interactions energy: -60.766 where: short stacking energy: -48.046 Base-Backbone interact. energy: -0.194 local terms energy: -58.097779 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -11.461 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -10.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -115.546137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.546137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.546137 (E_RNA) where: Base-Base interactions energy: -54.756 where: short stacking energy: -40.318 Base-Backbone interact. energy: -0.004 local terms energy: -60.786202 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -125.064735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.064735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.064735 (E_RNA) where: Base-Base interactions energy: -51.839 where: short stacking energy: -51.839 Base-Backbone interact. energy: -0.028 local terms energy: -73.197575 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -11.813 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: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -93.036347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.036347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.036347 (E_RNA) where: Base-Base interactions energy: -38.577 where: short stacking energy: -38.577 Base-Backbone interact. energy: -0.296 local terms energy: -54.164227 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -9.272 flat angles P-C4'-P energy: -6.511 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: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -106.043200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.043200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.043200 (E_RNA) where: Base-Base interactions energy: -51.086 where: short stacking energy: -51.086 Base-Backbone interact. energy: -0.032 local terms energy: -54.925020 where: bonds (distance) C4'-P energy: -9.207 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -9.001 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -14.665 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: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -94.117188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.117188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.117188 (E_RNA) where: Base-Base interactions energy: -39.782 where: short stacking energy: -39.698 Base-Backbone interact. energy: -0.001 local terms energy: -54.333930 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -11.485 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -4.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -72.943004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.943004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.943004 (E_RNA) where: Base-Base interactions energy: -29.969 where: short stacking energy: -25.142 Base-Backbone interact. energy: -0.218 local terms energy: -42.755767 where: bonds (distance) C4'-P energy: -7.215 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -6.859 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -3.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -82.446342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.446342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.446342 (E_RNA) where: Base-Base interactions energy: -26.391 where: short stacking energy: -25.620 Base-Backbone interact. energy: -0.197 local terms energy: -55.858113 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -11.517 flat angles P-C4'-P energy: -8.477 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: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -73.092392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.092392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.092392 (E_RNA) where: Base-Base interactions energy: -24.814 where: short stacking energy: -24.814 Base-Backbone interact. energy: 0.321 local terms energy: -48.599173 where: bonds (distance) C4'-P energy: -9.400 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -2.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -80.605483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.605483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.605483 (E_RNA) where: Base-Base interactions energy: -30.461 where: short stacking energy: -30.468 Base-Backbone interact. energy: -0.029 local terms energy: -50.115083 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -10.855 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -6.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -119.633439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.633439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.633439 (E_RNA) where: Base-Base interactions energy: -56.357 where: short stacking energy: -56.357 Base-Backbone interact. energy: -0.045 local terms energy: -63.231848 where: bonds (distance) C4'-P energy: -9.239 bonds (distance) P-C4' energy: -11.529 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -17.655 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: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -116.967042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.967042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.967042 (E_RNA) where: Base-Base interactions energy: -57.961 where: short stacking energy: -40.655 Base-Backbone interact. energy: -0.029 local terms energy: -58.977201 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -8.338 flat angles P-C4'-P energy: -9.839 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: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -104.848442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.848442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.848442 (E_RNA) where: Base-Base interactions energy: -37.937 where: short stacking energy: -37.937 Base-Backbone interact. energy: -0.055 local terms energy: -66.856585 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -10.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -92.770654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.770654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.770654 (E_RNA) where: Base-Base interactions energy: -32.326 where: short stacking energy: -32.326 Base-Backbone interact. energy: -0.144 local terms energy: -60.300731 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -8.977 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: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -100.789843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.789843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.789843 (E_RNA) where: Base-Base interactions energy: -44.810 where: short stacking energy: -35.108 Base-Backbone interact. energy: 0.847 local terms energy: -56.826753 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -81.428664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.428664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.428664 (E_RNA) where: Base-Base interactions energy: -35.557 where: short stacking energy: -19.789 Base-Backbone interact. energy: 0.917 local terms energy: -46.788770 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -8.086 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: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -90.602907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.602907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.602907 (E_RNA) where: Base-Base interactions energy: -34.949 where: short stacking energy: -28.815 Base-Backbone interact. energy: -0.027 local terms energy: -55.627717 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -9.598 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -6.490 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: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -77.114233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.114233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.114233 (E_RNA) where: Base-Base interactions energy: -34.138 where: short stacking energy: -28.731 Base-Backbone interact. energy: -0.985 local terms energy: -41.991447 where: bonds (distance) C4'-P energy: -7.558 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -10.074 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: -3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -70.671934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.671934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.671934 (E_RNA) where: Base-Base interactions energy: -19.792 where: short stacking energy: -17.641 Base-Backbone interact. energy: -0.218 local terms energy: -50.661452 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -64.439731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.439731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.439731 (E_RNA) where: Base-Base interactions energy: -15.687 where: short stacking energy: -15.787 Base-Backbone interact. energy: -0.155 local terms energy: -48.597411 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -3.515 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: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -128.111627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.111627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.111627 (E_RNA) where: Base-Base interactions energy: -56.654 where: short stacking energy: -56.654 Base-Backbone interact. energy: -0.057 local terms energy: -71.399978 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -16.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -116.572909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.572909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.572909 (E_RNA) where: Base-Base interactions energy: -48.834 where: short stacking energy: -37.226 Base-Backbone interact. energy: -0.198 local terms energy: -67.541741 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -8.419 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: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -104.867147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.867147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.867147 (E_RNA) where: Base-Base interactions energy: -43.040 where: short stacking energy: -43.040 Base-Backbone interact. energy: -0.184 local terms energy: -61.642760 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -11.587 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -7.745 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: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -94.859740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.859740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.859740 (E_RNA) where: Base-Base interactions energy: -39.741 where: short stacking energy: -39.741 Base-Backbone interact. energy: -0.028 local terms energy: -55.090554 where: bonds (distance) C4'-P energy: -10.267 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -7.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -94.781873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.781873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.781873 (E_RNA) where: Base-Base interactions energy: -34.630 where: short stacking energy: -34.630 Base-Backbone interact. energy: 0.356 local terms energy: -60.507941 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -6.257 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: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -76.967015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.967015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.967015 (E_RNA) where: Base-Base interactions energy: -26.976 where: short stacking energy: -22.635 Base-Backbone interact. energy: -0.843 local terms energy: -49.147777 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -10.185 flat angles P-C4'-P energy: -9.927 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: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -88.474981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.474981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.474981 (E_RNA) where: Base-Base interactions energy: -32.744 where: short stacking energy: -32.744 Base-Backbone interact. energy: -0.452 local terms energy: -55.278978 where: bonds (distance) C4'-P energy: -8.978 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -9.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -78.008947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.008947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.008947 (E_RNA) where: Base-Base interactions energy: -29.452 where: short stacking energy: -29.452 Base-Backbone interact. energy: -0.114 local terms energy: -48.442751 where: bonds (distance) C4'-P energy: -9.073 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -6.254 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: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -73.825890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.825890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.825890 (E_RNA) where: Base-Base interactions energy: -23.257 where: short stacking energy: -23.257 Base-Backbone interact. energy: -0.102 local terms energy: -50.466644 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -10.865 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -3.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -70.898291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.898291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.898291 (E_RNA) where: Base-Base interactions energy: -22.275 where: short stacking energy: -22.275 Base-Backbone interact. energy: -0.047 local terms energy: -48.577002 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -9.851 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -3.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -122.266155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.266155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.266155 (E_RNA) where: Base-Base interactions energy: -55.218 where: short stacking energy: -55.218 Base-Backbone interact. energy: -0.008 local terms energy: -67.039632 where: bonds (distance) C4'-P energy: -11.426 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -16.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -115.548518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.548518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.548518 (E_RNA) where: Base-Base interactions energy: -52.491 where: short stacking energy: -52.491 Base-Backbone interact. energy: -0.025 local terms energy: -63.031770 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -4.663 tors. eta vs tors. theta energy: -13.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -109.419469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.419469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.419469 (E_RNA) where: Base-Base interactions energy: -44.711 where: short stacking energy: -43.970 Base-Backbone interact. energy: -0.118 local terms energy: -64.590585 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -13.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -93.966792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.966792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.966792 (E_RNA) where: Base-Base interactions energy: -38.353 where: short stacking energy: -38.353 Base-Backbone interact. energy: -0.128 local terms energy: -55.485823 where: bonds (distance) C4'-P energy: -9.492 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -7.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -94.922917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.922917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.922917 (E_RNA) where: Base-Base interactions energy: -39.790 where: short stacking energy: -38.712 Base-Backbone interact. energy: -0.026 local terms energy: -55.106889 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -3.892 tors. eta vs tors. theta energy: -7.858 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: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -89.816760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.816760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.816760 (E_RNA) where: Base-Base interactions energy: -32.075 where: short stacking energy: -32.075 Base-Backbone interact. energy: -0.143 local terms energy: -57.598494 where: bonds (distance) C4'-P energy: -9.274 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -6.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -76.017945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.017945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.017945 (E_RNA) where: Base-Base interactions energy: -25.280 where: short stacking energy: -26.080 Base-Backbone interact. energy: -0.098 local terms energy: -50.639973 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -9.696 flat angles P-C4'-P energy: -6.258 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: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -80.030044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.030044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.030044 (E_RNA) where: Base-Base interactions energy: -28.840 where: short stacking energy: -25.340 Base-Backbone interact. energy: -0.080 local terms energy: -51.109629 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: 0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -74.814531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.814531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.814531 (E_RNA) where: Base-Base interactions energy: -25.761 where: short stacking energy: -25.761 Base-Backbone interact. energy: 0.090 local terms energy: -49.143974 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -9.948 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -6.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -84.098636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.098636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.098636 (E_RNA) where: Base-Base interactions energy: -29.321 where: short stacking energy: -25.568 Base-Backbone interact. energy: 0.330 local terms energy: -55.107845 where: bonds (distance) C4'-P energy: -10.552 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -11.948 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -3.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -116.362577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.362577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.362577 (E_RNA) where: Base-Base interactions energy: -47.911 where: short stacking energy: -42.394 Base-Backbone interact. energy: -0.332 local terms energy: -68.119377 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -10.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -115.946535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.946535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.946535 (E_RNA) where: Base-Base interactions energy: -53.308 where: short stacking energy: -38.301 Base-Backbone interact. energy: 0.021 local terms energy: -62.659185 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -11.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -102.504339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.504339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.504339 (E_RNA) where: Base-Base interactions energy: -33.211 where: short stacking energy: -33.211 Base-Backbone interact. energy: -0.054 local terms energy: -69.239157 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -12.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -105.577092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.577092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.577092 (E_RNA) where: Base-Base interactions energy: -37.692 where: short stacking energy: -37.427 Base-Backbone interact. energy: -0.017 local terms energy: -67.867571 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -11.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -88.765622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.765622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.765622 (E_RNA) where: Base-Base interactions energy: -31.173 where: short stacking energy: -31.173 Base-Backbone interact. energy: -0.395 local terms energy: -57.197644 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -88.046676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.046676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.046676 (E_RNA) where: Base-Base interactions energy: -32.946 where: short stacking energy: -29.576 Base-Backbone interact. energy: -0.250 local terms energy: -54.850211 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -4.117 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: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -71.720428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.720428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.720428 (E_RNA) where: Base-Base interactions energy: -23.164 where: short stacking energy: -23.164 Base-Backbone interact. energy: -0.025 local terms energy: -48.531323 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -11.324 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -70.353118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.353118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.353118 (E_RNA) where: Base-Base interactions energy: -23.969 where: short stacking energy: -23.969 Base-Backbone interact. energy: -0.195 local terms energy: -46.188904 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -8.268 flat angles P-C4'-P energy: -5.364 tors. eta vs tors. theta energy: -6.415 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: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -76.120687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.120687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.120687 (E_RNA) where: Base-Base interactions energy: -21.112 where: short stacking energy: -21.112 Base-Backbone interact. energy: -0.118 local terms energy: -54.891270 where: bonds (distance) C4'-P energy: -11.670 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -2.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -69.147167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.147167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.147167 (E_RNA) where: Base-Base interactions energy: -16.903 where: short stacking energy: -16.587 Base-Backbone interact. energy: -0.269 local terms energy: -51.974803 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -5.794 tors. eta vs tors. theta energy: -1.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -125.230165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.230165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.230165 (E_RNA) where: Base-Base interactions energy: -57.280 where: short stacking energy: -57.280 Base-Backbone interact. energy: 0.027 local terms energy: -67.976750 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -12.590 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -16.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -128.984516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.984516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.984516 (E_RNA) where: Base-Base interactions energy: -64.442 where: short stacking energy: -45.689 Base-Backbone interact. energy: -0.007 local terms energy: -64.535917 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -11.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -104.851746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.851746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.851746 (E_RNA) where: Base-Base interactions energy: -44.120 where: short stacking energy: -44.120 Base-Backbone interact. energy: -0.010 local terms energy: -60.721966 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -9.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -105.485813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.485813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.485813 (E_RNA) where: Base-Base interactions energy: -40.501 where: short stacking energy: -40.501 Base-Backbone interact. energy: -0.062 local terms energy: -64.922336 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -10.506 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: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -91.537386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.537386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.537386 (E_RNA) where: Base-Base interactions energy: -36.802 where: short stacking energy: -36.726 Base-Backbone interact. energy: -0.126 local terms energy: -54.608932 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -11.026 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -5.357 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: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -90.669803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.669803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.669803 (E_RNA) where: Base-Base interactions energy: -36.551 where: short stacking energy: -36.551 Base-Backbone interact. energy: -0.134 local terms energy: -53.984120 where: bonds (distance) C4'-P energy: -11.100 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -11.434 flat angles P-C4'-P energy: -6.093 tors. eta vs tors. theta energy: -9.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -84.665326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.665326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.665326 (E_RNA) where: Base-Base interactions energy: -29.713 where: short stacking energy: -28.320 Base-Backbone interact. energy: -0.029 local terms energy: -54.923597 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -12.202 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -7.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -72.506958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.506958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.506958 (E_RNA) where: Base-Base interactions energy: -19.990 where: short stacking energy: -19.990 Base-Backbone interact. energy: -0.066 local terms energy: -52.451576 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -7.895 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: 282 Temperature: 1.300000 Total energy: -76.113253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.113253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.113253 (E_RNA) where: Base-Base interactions energy: -27.320 where: short stacking energy: -27.320 Base-Backbone interact. energy: 0.746 local terms energy: -49.539370 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -10.737 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -66.742559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.742559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.742559 (E_RNA) where: Base-Base interactions energy: -28.014 where: short stacking energy: -28.014 Base-Backbone interact. energy: -0.082 local terms energy: -38.646114 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -8.386 flat angles P-C4'-P energy: -2.310 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: 283 Temperature: 0.900000 Total energy: -121.971397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.971397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.971397 (E_RNA) where: Base-Base interactions energy: -54.116 where: short stacking energy: -54.116 Base-Backbone interact. energy: -0.000 local terms energy: -67.854953 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -15.564 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: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -106.933418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.933418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.933418 (E_RNA) where: Base-Base interactions energy: -47.970 where: short stacking energy: -47.970 Base-Backbone interact. energy: -0.216 local terms energy: -58.747504 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -11.836 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -10.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -114.964970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.964970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.964970 (E_RNA) where: Base-Base interactions energy: -47.499 where: short stacking energy: -41.925 Base-Backbone interact. energy: -0.522 local terms energy: -66.943056 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -14.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -100.952911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.952911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.952911 (E_RNA) where: Base-Base interactions energy: -42.329 where: short stacking energy: -42.329 Base-Backbone interact. energy: -0.039 local terms energy: -58.584681 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -8.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -83.311755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.311755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.311755 (E_RNA) where: Base-Base interactions energy: -34.596 where: short stacking energy: -31.019 Base-Backbone interact. energy: 0.307 local terms energy: -49.023574 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -10.832 flat angles P-C4'-P energy: -5.272 tors. eta vs tors. theta energy: -6.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -81.085422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.085422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.085422 (E_RNA) where: Base-Base interactions energy: -26.525 where: short stacking energy: -26.525 Base-Backbone interact. energy: -0.144 local terms energy: -54.416203 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -6.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -89.138686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.138686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.138686 (E_RNA) where: Base-Base interactions energy: -31.137 where: short stacking energy: -31.137 Base-Backbone interact. energy: -0.103 local terms energy: -57.898220 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -11.980 flat angles C4'-P-C4' energy: -11.830 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -10.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -84.048785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.048785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.048785 (E_RNA) where: Base-Base interactions energy: -37.270 where: short stacking energy: -37.270 Base-Backbone interact. energy: -0.035 local terms energy: -46.744044 where: bonds (distance) C4'-P energy: -10.718 bonds (distance) P-C4' energy: -11.453 flat angles C4'-P-C4' energy: -8.872 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -74.573098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.573098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.573098 (E_RNA) where: Base-Base interactions energy: -29.687 where: short stacking energy: -29.687 Base-Backbone interact. energy: -0.070 local terms energy: -44.815483 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -6.773 flat angles C4'-P-C4' energy: -10.205 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -71.883469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.883469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.883469 (E_RNA) where: Base-Base interactions energy: -26.783 where: short stacking energy: -23.778 Base-Backbone interact. energy: 0.609 local terms energy: -45.709812 where: bonds (distance) C4'-P energy: -10.278 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -10.489 flat angles P-C4'-P energy: -0.604 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: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -126.790816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.790816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.790816 (E_RNA) where: Base-Base interactions energy: -56.935 where: short stacking energy: -50.306 Base-Backbone interact. energy: -0.785 local terms energy: -69.070517 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -11.338 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -18.134 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: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -125.653126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.653126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.653126 (E_RNA) where: Base-Base interactions energy: -58.265 where: short stacking energy: -47.308 Base-Backbone interact. energy: -0.001 local terms energy: -67.386930 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -10.745 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -13.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -108.745222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.745222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.745222 (E_RNA) where: Base-Base interactions energy: -47.028 where: short stacking energy: -47.028 Base-Backbone interact. energy: -0.049 local terms energy: -61.668788 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -12.849 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -12.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -119.295621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.295621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.295621 (E_RNA) where: Base-Base interactions energy: -55.232 where: short stacking energy: -48.656 Base-Backbone interact. energy: -0.133 local terms energy: -63.930320 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -10.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -99.780467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.780467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.780467 (E_RNA) where: Base-Base interactions energy: -38.024 where: short stacking energy: -38.024 Base-Backbone interact. energy: -0.094 local terms energy: -61.662493 where: bonds (distance) C4'-P energy: -11.049 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -8.309 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: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -89.738219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.738219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.738219 (E_RNA) where: Base-Base interactions energy: -32.504 where: short stacking energy: -31.109 Base-Backbone interact. energy: -0.010 local terms energy: -57.224071 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -8.690 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -8.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -90.655231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.655231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.655231 (E_RNA) where: Base-Base interactions energy: -36.630 where: short stacking energy: -36.630 Base-Backbone interact. energy: -0.027 local terms energy: -53.997580 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -11.158 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -12.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -83.332142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.332142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.332142 (E_RNA) where: Base-Base interactions energy: -31.568 where: short stacking energy: -31.568 Base-Backbone interact. energy: -0.045 local terms energy: -51.719115 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -9.559 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -6.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -74.283611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.283611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.283611 (E_RNA) where: Base-Base interactions energy: -22.915 where: short stacking energy: -22.915 Base-Backbone interact. energy: -0.044 local terms energy: -51.323825 where: bonds (distance) C4'-P energy: -10.281 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -4.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -73.471437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.471437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.471437 (E_RNA) where: Base-Base interactions energy: -26.350 where: short stacking energy: -23.064 Base-Backbone interact. energy: -0.177 local terms energy: -46.943865 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -11.039 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: 0.021 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: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -120.008785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.008785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.008785 (E_RNA) where: Base-Base interactions energy: -47.340 where: short stacking energy: -47.340 Base-Backbone interact. energy: -0.028 local terms energy: -72.640626 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -14.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -110.994827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.994827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.994827 (E_RNA) where: Base-Base interactions energy: -55.461 where: short stacking energy: -39.252 Base-Backbone interact. energy: -0.627 local terms energy: -54.906748 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -10.548 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -6.036 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: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -119.667048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.667048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.667048 (E_RNA) where: Base-Base interactions energy: -53.388 where: short stacking energy: -53.388 Base-Backbone interact. energy: -0.029 local terms energy: -66.250644 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -14.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -96.663039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.663039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.663039 (E_RNA) where: Base-Base interactions energy: -37.941 where: short stacking energy: -35.532 Base-Backbone interact. energy: -0.097 local terms energy: -58.625139 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -5.236 tors. eta vs tors. theta energy: -13.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -98.301565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.301565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.301565 (E_RNA) where: Base-Base interactions energy: -39.751 where: short stacking energy: -37.932 Base-Backbone interact. energy: -0.453 local terms energy: -58.097557 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -5.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -88.798350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.798350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.798350 (E_RNA) where: Base-Base interactions energy: -39.404 where: short stacking energy: -28.884 Base-Backbone interact. energy: -0.350 local terms energy: -49.043894 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -8.652 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -1.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -84.169889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.169889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.169889 (E_RNA) where: Base-Base interactions energy: -28.296 where: short stacking energy: -28.296 Base-Backbone interact. energy: -0.083 local terms energy: -55.790704 where: bonds (distance) C4'-P energy: -9.840 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -6.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -76.425498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.425498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.425498 (E_RNA) where: Base-Base interactions energy: -26.868 where: short stacking energy: -26.868 Base-Backbone interact. energy: -0.224 local terms energy: -49.333939 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -1.644 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: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -72.115546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.115546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.115546 (E_RNA) where: Base-Base interactions energy: -17.304 where: short stacking energy: -17.304 Base-Backbone interact. energy: -0.152 local terms energy: -54.658789 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -7.036 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: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -72.709148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.709148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.709148 (E_RNA) where: Base-Base interactions energy: -21.193 where: short stacking energy: -21.193 Base-Backbone interact. energy: -0.021 local terms energy: -51.495337 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -8.208 flat angles P-C4'-P energy: -11.472 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: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -128.913942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.913942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.913942 (E_RNA) where: Base-Base interactions energy: -57.342 where: short stacking energy: -57.342 Base-Backbone interact. energy: -0.000 local terms energy: -71.571521 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -15.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -118.358457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.358457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.358457 (E_RNA) where: Base-Base interactions energy: -50.520 where: short stacking energy: -50.520 Base-Backbone interact. energy: -0.040 local terms energy: -67.798265 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -13.057 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -13.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -106.205922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.205922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.205922 (E_RNA) where: Base-Base interactions energy: -43.980 where: short stacking energy: -43.844 Base-Backbone interact. energy: -0.089 local terms energy: -62.137241 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -10.315 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -12.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -89.018236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.018236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.018236 (E_RNA) where: Base-Base interactions energy: -33.274 where: short stacking energy: -32.903 Base-Backbone interact. energy: -0.858 local terms energy: -54.886685 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -10.812 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: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -108.520416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.520416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.520416 (E_RNA) where: Base-Base interactions energy: -43.613 where: short stacking energy: -43.613 Base-Backbone interact. energy: -0.000 local terms energy: -64.907663 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -9.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -104.359803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.359803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.359803 (E_RNA) where: Base-Base interactions energy: -40.881 where: short stacking energy: -39.073 Base-Backbone interact. energy: -0.044 local terms energy: -63.435648 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -11.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -93.585141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.585141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.585141 (E_RNA) where: Base-Base interactions energy: -41.281 where: short stacking energy: -35.747 Base-Backbone interact. energy: 1.271 local terms energy: -53.575189 where: bonds (distance) C4'-P energy: -12.278 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -76.138179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.138179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.138179 (E_RNA) where: Base-Base interactions energy: -28.937 where: short stacking energy: -27.777 Base-Backbone interact. energy: 0.292 local terms energy: -47.493058 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -9.985 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -3.050 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: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -69.435804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.435804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.435804 (E_RNA) where: Base-Base interactions energy: -20.738 where: short stacking energy: -20.738 Base-Backbone interact. energy: -0.076 local terms energy: -48.622340 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -10.135 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -67.588332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.588332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.588332 (E_RNA) where: Base-Base interactions energy: -17.955 where: short stacking energy: -17.955 Base-Backbone interact. energy: -0.180 local terms energy: -49.453097 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: 2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -115.304759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.304759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.304759 (E_RNA) where: Base-Base interactions energy: -45.348 where: short stacking energy: -45.348 Base-Backbone interact. energy: -0.057 local terms energy: -69.899392 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -11.392 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: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -109.876849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.876849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.876849 (E_RNA) where: Base-Base interactions energy: -47.249 where: short stacking energy: -47.249 Base-Backbone interact. energy: -0.035 local terms energy: -62.592258 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -7.997 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: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -113.924809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.924809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.924809 (E_RNA) where: Base-Base interactions energy: -48.668 where: short stacking energy: -48.668 Base-Backbone interact. energy: -0.022 local terms energy: -65.234324 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -11.730 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: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -95.450432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.450432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.450432 (E_RNA) where: Base-Base interactions energy: -37.231 where: short stacking energy: -37.231 Base-Backbone interact. energy: -0.227 local terms energy: -57.992645 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -7.885 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -8.907 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: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -92.714503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.714503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.714503 (E_RNA) where: Base-Base interactions energy: -38.236 where: short stacking energy: -35.771 Base-Backbone interact. energy: -0.058 local terms energy: -54.420596 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -9.583 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -6.134 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: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -87.757872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.757872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.757872 (E_RNA) where: Base-Base interactions energy: -34.333 where: short stacking energy: -34.333 Base-Backbone interact. energy: -0.867 local terms energy: -52.557756 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -11.719 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -3.028 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: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -97.468324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.468324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.468324 (E_RNA) where: Base-Base interactions energy: -40.345 where: short stacking energy: -27.866 Base-Backbone interact. energy: 1.640 local terms energy: -58.763395 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -6.429 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -12.724 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: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -85.003023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.003023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.003023 (E_RNA) where: Base-Base interactions energy: -32.609 where: short stacking energy: -29.807 Base-Backbone interact. energy: -1.749 local terms energy: -50.644440 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -11.550 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -2.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -79.047054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.047054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.047054 (E_RNA) where: Base-Base interactions energy: -27.637 where: short stacking energy: -27.637 Base-Backbone interact. energy: -0.138 local terms energy: -51.272351 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -11.726 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -5.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -78.862261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.862261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.862261 (E_RNA) where: Base-Base interactions energy: -27.530 where: short stacking energy: -24.259 Base-Backbone interact. energy: -0.090 local terms energy: -51.242057 where: bonds (distance) C4'-P energy: -8.241 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -10.575 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: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -127.286246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.286246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.286246 (E_RNA) where: Base-Base interactions energy: -59.977 where: short stacking energy: -59.977 Base-Backbone interact. energy: -0.030 local terms energy: -67.278530 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -16.424 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: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -118.166311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.166311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.166311 (E_RNA) where: Base-Base interactions energy: -50.379 where: short stacking energy: -50.379 Base-Backbone interact. energy: -0.191 local terms energy: -67.596493 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -15.174 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: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -90.897399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.897399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.897399 (E_RNA) where: Base-Base interactions energy: -37.441 where: short stacking energy: -32.470 Base-Backbone interact. energy: 0.040 local terms energy: -53.495928 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -9.915 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: -7.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -91.189002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.189002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.189002 (E_RNA) where: Base-Base interactions energy: -35.573 where: short stacking energy: -35.573 Base-Backbone interact. energy: -0.120 local terms energy: -55.495789 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -11.351 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -11.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -95.344611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.344611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.344611 (E_RNA) where: Base-Base interactions energy: -42.698 where: short stacking energy: -40.375 Base-Backbone interact. energy: -0.995 local terms energy: -51.650701 where: bonds (distance) C4'-P energy: -9.835 bonds (distance) P-C4' energy: -11.567 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -89.286179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.286179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.286179 (E_RNA) where: Base-Base interactions energy: -30.967 where: short stacking energy: -30.967 Base-Backbone interact. energy: -0.001 local terms energy: -58.317638 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -6.263 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: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -75.244674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.244674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.244674 (E_RNA) where: Base-Base interactions energy: -20.932 where: short stacking energy: -20.932 Base-Backbone interact. energy: -0.068 local terms energy: -54.245449 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -2.169 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: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -84.031649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.031649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.031649 (E_RNA) where: Base-Base interactions energy: -37.952 where: short stacking energy: -37.952 Base-Backbone interact. energy: -0.084 local terms energy: -45.995970 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -10.562 flat angles P-C4'-P energy: -4.438 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: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -81.374759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.374759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.374759 (E_RNA) where: Base-Base interactions energy: -28.646 where: short stacking energy: -28.646 Base-Backbone interact. energy: -0.099 local terms energy: -52.628949 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -11.303 flat angles P-C4'-P energy: -9.800 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: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -70.902942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.902942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.902942 (E_RNA) where: Base-Base interactions energy: -27.911 where: short stacking energy: -26.173 Base-Backbone interact. energy: 0.556 local terms energy: -43.548312 where: bonds (distance) C4'-P energy: -9.898 bonds (distance) P-C4' energy: -9.484 flat angles C4'-P-C4' energy: -9.146 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -5.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -118.853102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.853102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.853102 (E_RNA) where: Base-Base interactions energy: -59.765 where: short stacking energy: -51.022 Base-Backbone interact. energy: -0.064 local terms energy: -59.024655 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -10.935 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -4.041 tors. eta vs tors. theta energy: -11.880 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: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -117.968558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.968558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.968558 (E_RNA) where: Base-Base interactions energy: -50.902 where: short stacking energy: -50.902 Base-Backbone interact. energy: 0.903 local terms energy: -67.968959 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -13.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -119.164603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.164603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.164603 (E_RNA) where: Base-Base interactions energy: -54.176 where: short stacking energy: -54.176 Base-Backbone interact. energy: -0.003 local terms energy: -64.985763 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -12.496 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -87.328706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.328706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.328706 (E_RNA) where: Base-Base interactions energy: -38.402 where: short stacking energy: -30.033 Base-Backbone interact. energy: -0.019 local terms energy: -48.908463 where: bonds (distance) C4'-P energy: -10.301 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -4.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -90.838618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.838618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.838618 (E_RNA) where: Base-Base interactions energy: -37.680 where: short stacking energy: -37.680 Base-Backbone interact. energy: -0.289 local terms energy: -52.869675 where: bonds (distance) C4'-P energy: -10.706 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -5.127 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: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -87.499503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.499503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.499503 (E_RNA) where: Base-Base interactions energy: -32.483 where: short stacking energy: -29.179 Base-Backbone interact. energy: -0.125 local terms energy: -54.891350 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -8.649 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -9.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -80.005513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.005513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.005513 (E_RNA) where: Base-Base interactions energy: -24.313 where: short stacking energy: -24.313 Base-Backbone interact. energy: -0.068 local terms energy: -55.624542 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -7.132 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: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -85.205429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.205429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.205429 (E_RNA) where: Base-Base interactions energy: -32.501 where: short stacking energy: -32.501 Base-Backbone interact. energy: -0.064 local terms energy: -52.640468 where: bonds (distance) C4'-P energy: -10.101 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -9.476 flat angles P-C4'-P energy: -10.165 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: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -74.956502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.956502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.956502 (E_RNA) where: Base-Base interactions energy: -27.738 where: short stacking energy: -27.738 Base-Backbone interact. energy: -0.012 local terms energy: -47.206044 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -12.563 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -6.283 tors. eta vs tors. theta energy: -3.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -65.894065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.894065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.894065 (E_RNA) where: Base-Base interactions energy: -18.779 where: short stacking energy: -18.879 Base-Backbone interact. energy: 2.053 local terms energy: -49.168781 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: 0.167 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: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -128.734536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.734536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.734536 (E_RNA) where: Base-Base interactions energy: -52.641 where: short stacking energy: -52.641 Base-Backbone interact. energy: -0.101 local terms energy: -75.991996 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -17.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -124.286947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.286947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.286947 (E_RNA) where: Base-Base interactions energy: -56.857 where: short stacking energy: -56.857 Base-Backbone interact. energy: -0.020 local terms energy: -67.409612 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -17.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -99.894973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.894973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.894973 (E_RNA) where: Base-Base interactions energy: -45.323 where: short stacking energy: -41.377 Base-Backbone interact. energy: 0.726 local terms energy: -55.297638 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -9.784 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -8.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -106.629541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.629541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.629541 (E_RNA) where: Base-Base interactions energy: -45.512 where: short stacking energy: -37.873 Base-Backbone interact. energy: 0.042 local terms energy: -61.159339 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -7.205 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: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -111.955242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.955242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.955242 (E_RNA) where: Base-Base interactions energy: -49.990 where: short stacking energy: -49.990 Base-Backbone interact. energy: -0.001 local terms energy: -61.963849 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -12.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -91.186861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.186861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.186861 (E_RNA) where: Base-Base interactions energy: -38.798 where: short stacking energy: -38.798 Base-Backbone interact. energy: -1.045 local terms energy: -51.343884 where: bonds (distance) C4'-P energy: -10.573 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -3.099 tors. eta vs tors. theta energy: -7.400 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: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -79.397933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.397933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.397933 (E_RNA) where: Base-Base interactions energy: -38.243 where: short stacking energy: -29.717 Base-Backbone interact. energy: -0.184 local terms energy: -40.971115 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -11.328 flat angles C4'-P-C4' energy: -11.959 flat angles P-C4'-P energy: -0.018 tors. eta vs tors. theta energy: -3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -72.839124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.839124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.839124 (E_RNA) where: Base-Base interactions energy: -25.154 where: short stacking energy: -20.900 Base-Backbone interact. energy: -0.127 local terms energy: -47.558223 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -8.277 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -0.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -73.594763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.594763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.594763 (E_RNA) where: Base-Base interactions energy: -32.719 where: short stacking energy: -32.719 Base-Backbone interact. energy: -0.082 local terms energy: -40.793806 where: bonds (distance) C4'-P energy: -4.673 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -65.461468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.461468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.461468 (E_RNA) where: Base-Base interactions energy: -25.807 where: short stacking energy: -12.754 Base-Backbone interact. energy: 0.944 local terms energy: -40.598131 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -4.452 tors. eta vs tors. theta energy: 4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -124.575353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.575353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.575353 (E_RNA) where: Base-Base interactions energy: -61.861 where: short stacking energy: -58.533 Base-Backbone interact. energy: -0.076 local terms energy: -62.637742 where: bonds (distance) C4'-P energy: -10.614 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: -16.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -120.247884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.247884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.247884 (E_RNA) where: Base-Base interactions energy: -52.967 where: short stacking energy: -52.967 Base-Backbone interact. energy: -0.001 local terms energy: -67.280578 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -12.430 flat angles P-C4'-P energy: -9.681 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: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -114.576750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.576750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.576750 (E_RNA) where: Base-Base interactions energy: -50.748 where: short stacking energy: -41.876 Base-Backbone interact. energy: -2.713 local terms energy: -61.115737 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -13.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -90.404696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.404696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.404696 (E_RNA) where: Base-Base interactions energy: -27.971 where: short stacking energy: -27.971 Base-Backbone interact. energy: -0.071 local terms energy: -62.362388 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -91.513668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.513668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.513668 (E_RNA) where: Base-Base interactions energy: -36.337 where: short stacking energy: -36.337 Base-Backbone interact. energy: -0.078 local terms energy: -55.098313 where: bonds (distance) C4'-P energy: -10.755 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -90.089313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.089313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.089313 (E_RNA) where: Base-Base interactions energy: -32.969 where: short stacking energy: -32.969 Base-Backbone interact. energy: -1.271 local terms energy: -55.849112 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -6.762 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -85.979476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.979476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.979476 (E_RNA) where: Base-Base interactions energy: -24.869 where: short stacking energy: -24.869 Base-Backbone interact. energy: -0.013 local terms energy: -61.097735 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -75.754237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.754237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.754237 (E_RNA) where: Base-Base interactions energy: -27.848 where: short stacking energy: -25.207 Base-Backbone interact. energy: 1.003 local terms energy: -48.908736 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -10.917 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -70.905230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.905230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.905230 (E_RNA) where: Base-Base interactions energy: -23.432 where: short stacking energy: -22.220 Base-Backbone interact. energy: 2.972 local terms energy: -50.445015 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -11.952 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -1.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -71.704638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.704638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.704638 (E_RNA) where: Base-Base interactions energy: -26.496 where: short stacking energy: -22.350 Base-Backbone interact. energy: -0.109 local terms energy: -45.099462 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -10.597 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: 3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -139.719454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.719454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.719454 (E_RNA) where: Base-Base interactions energy: -64.029 where: short stacking energy: -64.029 Base-Backbone interact. energy: -0.093 local terms energy: -75.598266 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -10.839 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: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -117.629622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.629622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.629622 (E_RNA) where: Base-Base interactions energy: -47.527 where: short stacking energy: -47.527 Base-Backbone interact. energy: 0.294 local terms energy: -70.396872 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -12.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -102.424178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.424178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.424178 (E_RNA) where: Base-Base interactions energy: -42.418 where: short stacking energy: -42.418 Base-Backbone interact. energy: -0.017 local terms energy: -59.990050 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -12.467 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -12.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -116.069012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.069012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.069012 (E_RNA) where: Base-Base interactions energy: -47.033 where: short stacking energy: -47.033 Base-Backbone interact. energy: -0.001 local terms energy: -69.034671 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -10.682 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: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -93.168014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.168014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.168014 (E_RNA) where: Base-Base interactions energy: -31.136 where: short stacking energy: -31.136 Base-Backbone interact. energy: -0.359 local terms energy: -61.673811 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -9.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -98.152966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.152966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.152966 (E_RNA) where: Base-Base interactions energy: -42.695 where: short stacking energy: -33.337 Base-Backbone interact. energy: -0.111 local terms energy: -55.347164 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -10.751 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -9.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -84.157483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.157483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.157483 (E_RNA) where: Base-Base interactions energy: -29.900 where: short stacking energy: -29.900 Base-Backbone interact. energy: -0.028 local terms energy: -54.229683 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -2.534 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: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -79.565755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.565755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.565755 (E_RNA) where: Base-Base interactions energy: -28.030 where: short stacking energy: -27.219 Base-Backbone interact. energy: -0.477 local terms energy: -51.058763 where: bonds (distance) C4'-P energy: -10.117 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -4.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -74.662583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.662583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.662583 (E_RNA) where: Base-Base interactions energy: -25.870 where: short stacking energy: -25.870 Base-Backbone interact. energy: -0.070 local terms energy: -48.722542 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -10.596 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -3.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -64.942328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.942328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.942328 (E_RNA) where: Base-Base interactions energy: -16.758 where: short stacking energy: -14.345 Base-Backbone interact. energy: -0.052 local terms energy: -48.132251 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -4.791 tors. eta vs tors. theta energy: 3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -131.951914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.951914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.951914 (E_RNA) where: Base-Base interactions energy: -60.261 where: short stacking energy: -60.261 Base-Backbone interact. energy: -0.009 local terms energy: -71.681810 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -6.802 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: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -110.340446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.340446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.340446 (E_RNA) where: Base-Base interactions energy: -40.156 where: short stacking energy: -39.747 Base-Backbone interact. energy: -0.051 local terms energy: -70.134159 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -13.613 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: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -104.115706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.115706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.115706 (E_RNA) where: Base-Base interactions energy: -44.072 where: short stacking energy: -43.475 Base-Backbone interact. energy: -0.200 local terms energy: -59.843083 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -111.595970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.595970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.595970 (E_RNA) where: Base-Base interactions energy: -47.412 where: short stacking energy: -47.412 Base-Backbone interact. energy: 0.058 local terms energy: -64.241819 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -9.822 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -15.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -105.671247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.671247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.671247 (E_RNA) where: Base-Base interactions energy: -41.426 where: short stacking energy: -39.737 Base-Backbone interact. energy: -0.081 local terms energy: -64.164756 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -10.266 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: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -95.450455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.450455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.450455 (E_RNA) where: Base-Base interactions energy: -33.709 where: short stacking energy: -32.408 Base-Backbone interact. energy: -0.020 local terms energy: -61.720760 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -88.170223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.170223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.170223 (E_RNA) where: Base-Base interactions energy: -35.411 where: short stacking energy: -33.270 Base-Backbone interact. energy: -0.008 local terms energy: -52.750463 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -11.127 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -85.242435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.242435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.242435 (E_RNA) where: Base-Base interactions energy: -29.276 where: short stacking energy: -29.276 Base-Backbone interact. energy: -0.319 local terms energy: -55.647311 where: bonds (distance) C4'-P energy: -9.973 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -7.507 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: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -70.676594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.676594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.676594 (E_RNA) where: Base-Base interactions energy: -21.927 where: short stacking energy: -20.423 Base-Backbone interact. energy: -0.080 local terms energy: -48.669672 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: 0.264 tors. eta vs tors. theta energy: -4.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -83.823190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.823190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.823190 (E_RNA) where: Base-Base interactions energy: -27.784 where: short stacking energy: -27.784 Base-Backbone interact. energy: -0.101 local terms energy: -55.938833 where: bonds (distance) C4'-P energy: -10.484 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -2.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -111.802343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.802343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.802343 (E_RNA) where: Base-Base interactions energy: -44.919 where: short stacking energy: -44.919 Base-Backbone interact. energy: -0.001 local terms energy: -66.882481 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -13.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -114.414127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.414127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.414127 (E_RNA) where: Base-Base interactions energy: -46.683 where: short stacking energy: -46.683 Base-Backbone interact. energy: 0.027 local terms energy: -67.758484 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -12.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -114.432078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.432078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.432078 (E_RNA) where: Base-Base interactions energy: -53.934 where: short stacking energy: -53.934 Base-Backbone interact. energy: -0.152 local terms energy: -60.346205 where: bonds (distance) C4'-P energy: -10.212 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -12.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -101.238582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.238582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.238582 (E_RNA) where: Base-Base interactions energy: -37.959 where: short stacking energy: -37.959 Base-Backbone interact. energy: -0.015 local terms energy: -63.265445 where: bonds (distance) C4'-P energy: -10.445 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -11.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -86.637333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.637333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.637333 (E_RNA) where: Base-Base interactions energy: -32.686 where: short stacking energy: -31.892 Base-Backbone interact. energy: -0.103 local terms energy: -53.848027 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -9.938 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -10.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -86.910998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.910998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.910998 (E_RNA) where: Base-Base interactions energy: -31.323 where: short stacking energy: -31.323 Base-Backbone interact. energy: -0.357 local terms energy: -55.231313 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -2.591 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: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -85.027976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.027976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.027976 (E_RNA) where: Base-Base interactions energy: -31.170 where: short stacking energy: -31.170 Base-Backbone interact. energy: -0.022 local terms energy: -53.836053 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -11.343 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -73.508910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.508910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.508910 (E_RNA) where: Base-Base interactions energy: -24.065 where: short stacking energy: -24.065 Base-Backbone interact. energy: 0.060 local terms energy: -49.503684 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -10.904 flat angles C4'-P-C4' energy: -9.744 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -6.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -76.353795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.353795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.353795 (E_RNA) where: Base-Base interactions energy: -28.306 where: short stacking energy: -20.111 Base-Backbone interact. energy: -0.246 local terms energy: -47.801846 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -9.780 flat angles P-C4'-P energy: -2.044 tors. eta vs tors. theta energy: -6.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -77.121520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.121520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.121520 (E_RNA) where: Base-Base interactions energy: -24.365 where: short stacking energy: -23.356 Base-Backbone interact. energy: -0.110 local terms energy: -52.646709 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -9.651 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -129.690318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.690318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.690318 (E_RNA) where: Base-Base interactions energy: -59.725 where: short stacking energy: -59.725 Base-Backbone interact. energy: -0.059 local terms energy: -69.905477 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -102.155964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.155964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.155964 (E_RNA) where: Base-Base interactions energy: -44.753 where: short stacking energy: -43.738 Base-Backbone interact. energy: -0.125 local terms energy: -57.277755 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -10.898 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: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -102.351843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.351843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.351843 (E_RNA) where: Base-Base interactions energy: -40.146 where: short stacking energy: -38.914 Base-Backbone interact. energy: -0.171 local terms energy: -62.034616 where: bonds (distance) C4'-P energy: -11.219 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -12.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -85.176090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.176090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.176090 (E_RNA) where: Base-Base interactions energy: -37.369 where: short stacking energy: -24.674 Base-Backbone interact. energy: -0.834 local terms energy: -46.973188 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -9.556 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -2.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -101.146953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.146953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.146953 (E_RNA) where: Base-Base interactions energy: -40.015 where: short stacking energy: -37.085 Base-Backbone interact. energy: -0.094 local terms energy: -61.037118 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -12.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -84.534135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.534135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.534135 (E_RNA) where: Base-Base interactions energy: -34.019 where: short stacking energy: -34.019 Base-Backbone interact. energy: -0.089 local terms energy: -50.425924 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -3.610 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -87.442325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.442325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.442325 (E_RNA) where: Base-Base interactions energy: -32.719 where: short stacking energy: -28.018 Base-Backbone interact. energy: 0.004 local terms energy: -54.727421 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -4.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -70.211410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.211410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.211410 (E_RNA) where: Base-Base interactions energy: -17.010 where: short stacking energy: -17.010 Base-Backbone interact. energy: -0.022 local terms energy: -53.179415 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -1.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -69.211226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.211226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.211226 (E_RNA) where: Base-Base interactions energy: -21.601 where: short stacking energy: -21.601 Base-Backbone interact. energy: -0.009 local terms energy: -47.601338 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -11.130 flat angles P-C4'-P energy: -5.403 tors. eta vs tors. theta energy: -1.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -74.453456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.453456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.453456 (E_RNA) where: Base-Base interactions energy: -27.710 where: short stacking energy: -27.710 Base-Backbone interact. energy: -0.161 local terms energy: -46.582501 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -9.870 flat angles C4'-P-C4' energy: -7.520 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -6.784 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: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -134.268033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.268033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.268033 (E_RNA) where: Base-Base interactions energy: -58.062 where: short stacking energy: -58.062 Base-Backbone interact. energy: -0.005 local terms energy: -76.200772 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -18.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -116.576025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.576025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.576025 (E_RNA) where: Base-Base interactions energy: -58.891 where: short stacking energy: -45.480 Base-Backbone interact. energy: -0.075 local terms energy: -57.610434 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -114.396904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.396904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.396904 (E_RNA) where: Base-Base interactions energy: -51.287 where: short stacking energy: -48.311 Base-Backbone interact. energy: -0.082 local terms energy: -63.028015 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -11.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -98.243971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.243971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.243971 (E_RNA) where: Base-Base interactions energy: -43.733 where: short stacking energy: -33.818 Base-Backbone interact. energy: -0.039 local terms energy: -54.472207 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -11.029 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -7.538 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: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -89.919402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.919402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.919402 (E_RNA) where: Base-Base interactions energy: -39.753 where: short stacking energy: -39.753 Base-Backbone interact. energy: -0.105 local terms energy: -50.061620 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -11.665 flat angles C4'-P-C4' energy: -9.825 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -5.941 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: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -102.738199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.738199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.738199 (E_RNA) where: Base-Base interactions energy: -44.426 where: short stacking energy: -43.134 Base-Backbone interact. energy: 0.939 local terms energy: -59.250883 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -8.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -76.387735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.387735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.387735 (E_RNA) where: Base-Base interactions energy: -25.105 where: short stacking energy: -25.105 Base-Backbone interact. energy: -0.137 local terms energy: -51.145680 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -5.707 tors. eta vs tors. theta energy: -4.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -82.912091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.912091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.912091 (E_RNA) where: Base-Base interactions energy: -32.088 where: short stacking energy: -31.532 Base-Backbone interact. energy: -0.147 local terms energy: -50.676448 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -10.946 flat angles P-C4'-P energy: -5.355 tors. eta vs tors. theta energy: -6.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -80.366488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.366488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.366488 (E_RNA) where: Base-Base interactions energy: -27.259 where: short stacking energy: -25.743 Base-Backbone interact. energy: -0.169 local terms energy: -52.938395 where: bonds (distance) C4'-P energy: -11.470 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -8.484 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: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -73.398834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.398834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.398834 (E_RNA) where: Base-Base interactions energy: -21.097 where: short stacking energy: -21.097 Base-Backbone interact. energy: -0.191 local terms energy: -52.110356 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -8.247 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -0.690 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: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -128.144367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.144367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.144367 (E_RNA) where: Base-Base interactions energy: -55.637 where: short stacking energy: -55.637 Base-Backbone interact. energy: -0.076 local terms energy: -72.431312 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -17.006 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: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -117.875496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.875496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.875496 (E_RNA) where: Base-Base interactions energy: -53.610 where: short stacking energy: -34.541 Base-Backbone interact. energy: -0.033 local terms energy: -64.232449 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -9.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -104.641014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.641014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.641014 (E_RNA) where: Base-Base interactions energy: -47.276 where: short stacking energy: -47.276 Base-Backbone interact. energy: -0.172 local terms energy: -57.193010 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -12.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -108.390335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.390335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.390335 (E_RNA) where: Base-Base interactions energy: -43.178 where: short stacking energy: -42.576 Base-Backbone interact. energy: -0.009 local terms energy: -65.202861 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -10.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -96.109204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.109204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.109204 (E_RNA) where: Base-Base interactions energy: -43.903 where: short stacking energy: -35.124 Base-Backbone interact. energy: -0.050 local terms energy: -52.155557 where: bonds (distance) C4'-P energy: -8.245 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -11.009 flat angles P-C4'-P energy: -10.785 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: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -86.368595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.368595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.368595 (E_RNA) where: Base-Base interactions energy: -34.002 where: short stacking energy: -34.002 Base-Backbone interact. energy: -0.156 local terms energy: -52.210029 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -12.285 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -5.808 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: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -82.039303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.039303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.039303 (E_RNA) where: Base-Base interactions energy: -29.064 where: short stacking energy: -20.975 Base-Backbone interact. energy: -0.408 local terms energy: -52.567589 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -3.112 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: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -83.781647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.781647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.781647 (E_RNA) where: Base-Base interactions energy: -31.244 where: short stacking energy: -28.779 Base-Backbone interact. energy: -0.229 local terms energy: -52.308395 where: bonds (distance) C4'-P energy: -9.070 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -10.637 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -4.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -74.678088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.678088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.678088 (E_RNA) where: Base-Base interactions energy: -21.342 where: short stacking energy: -18.115 Base-Backbone interact. energy: -0.078 local terms energy: -53.258442 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -12.320 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -4.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -75.295326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.295326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.295326 (E_RNA) where: Base-Base interactions energy: -28.924 where: short stacking energy: -28.924 Base-Backbone interact. energy: -1.078 local terms energy: -45.293285 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -9.338 flat angles P-C4'-P energy: -2.876 tors. eta vs tors. theta energy: -5.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -101.104491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.104491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.104491 (E_RNA) where: Base-Base interactions energy: -40.918 where: short stacking energy: -40.918 Base-Backbone interact. energy: -0.145 local terms energy: -60.041703 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -10.831 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: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -122.357899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.357899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.357899 (E_RNA) where: Base-Base interactions energy: -52.889 where: short stacking energy: -48.358 Base-Backbone interact. energy: -0.228 local terms energy: -69.240747 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -15.805 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: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -93.679175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.679175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.679175 (E_RNA) where: Base-Base interactions energy: -31.567 where: short stacking energy: -31.567 Base-Backbone interact. energy: -0.065 local terms energy: -62.047312 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -96.259391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.259391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.259391 (E_RNA) where: Base-Base interactions energy: -38.711 where: short stacking energy: -38.711 Base-Backbone interact. energy: -0.113 local terms energy: -57.434998 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -3.823 tors. eta vs tors. theta energy: -10.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -83.233089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.233089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.233089 (E_RNA) where: Base-Base interactions energy: -30.059 where: short stacking energy: -30.059 Base-Backbone interact. energy: -0.129 local terms energy: -53.044887 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -12.102 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -5.264 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: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -95.688156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.688156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.688156 (E_RNA) where: Base-Base interactions energy: -35.922 where: short stacking energy: -35.922 Base-Backbone interact. energy: -0.326 local terms energy: -59.439639 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -11.307 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -11.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -86.457734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.457734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.457734 (E_RNA) where: Base-Base interactions energy: -33.228 where: short stacking energy: -30.348 Base-Backbone interact. energy: -0.934 local terms energy: -52.295303 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -11.768 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -6.491 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: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -68.161344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.161344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.161344 (E_RNA) where: Base-Base interactions energy: -18.874 where: short stacking energy: -18.874 Base-Backbone interact. energy: 0.448 local terms energy: -49.735726 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -10.793 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -2.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -81.910665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.910665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.910665 (E_RNA) where: Base-Base interactions energy: -29.092 where: short stacking energy: -26.215 Base-Backbone interact. energy: -0.129 local terms energy: -52.689599 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -11.747 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -4.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -68.378979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.378979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.378979 (E_RNA) where: Base-Base interactions energy: -22.714 where: short stacking energy: -22.714 Base-Backbone interact. energy: -0.067 local terms energy: -45.597931 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -8.660 flat angles P-C4'-P energy: -6.701 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: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -120.612584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.612584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.612584 (E_RNA) where: Base-Base interactions energy: -54.859 where: short stacking energy: -52.980 Base-Backbone interact. energy: -0.060 local terms energy: -65.693170 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -14.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -126.921734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.921734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.921734 (E_RNA) where: Base-Base interactions energy: -63.981 where: short stacking energy: -63.981 Base-Backbone interact. energy: -0.043 local terms energy: -62.897829 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -11.297 flat angles C4'-P-C4' energy: -11.136 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -18.943 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: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -111.157283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.157283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.157283 (E_RNA) where: Base-Base interactions energy: -46.153 where: short stacking energy: -40.804 Base-Backbone interact. energy: -0.099 local terms energy: -64.905793 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -12.017 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -10.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -90.767097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.767097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.767097 (E_RNA) where: Base-Base interactions energy: -30.886 where: short stacking energy: -31.971 Base-Backbone interact. energy: -0.261 local terms energy: -59.620133 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -11.928 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: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -84.725036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.725036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.725036 (E_RNA) where: Base-Base interactions energy: -25.014 where: short stacking energy: -20.864 Base-Backbone interact. energy: -0.221 local terms energy: -59.489920 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -12.183 flat angles P-C4'-P energy: -12.225 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: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -82.098205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.098205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.098205 (E_RNA) where: Base-Base interactions energy: -39.369 where: short stacking energy: -20.337 Base-Backbone interact. energy: -0.102 local terms energy: -42.626986 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -10.948 flat angles P-C4'-P energy: -4.320 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: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -84.190725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.190725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.190725 (E_RNA) where: Base-Base interactions energy: -36.197 where: short stacking energy: -25.852 Base-Backbone interact. energy: -0.104 local terms energy: -47.890364 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -6.047 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: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -82.360710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.360710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.360710 (E_RNA) where: Base-Base interactions energy: -35.898 where: short stacking energy: -30.453 Base-Backbone interact. energy: -0.153 local terms energy: -46.309715 where: bonds (distance) C4'-P energy: -6.276 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -4.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -84.845536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.845536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.845536 (E_RNA) where: Base-Base interactions energy: -31.577 where: short stacking energy: -31.577 Base-Backbone interact. energy: 0.027 local terms energy: -53.295536 where: bonds (distance) C4'-P energy: -10.958 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -4.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -65.764736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.764736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.764736 (E_RNA) where: Base-Base interactions energy: -16.358 where: short stacking energy: -16.358 Base-Backbone interact. energy: -0.079 local terms energy: -49.327423 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -3.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -124.596514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.596514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.596514 (E_RNA) where: Base-Base interactions energy: -51.249 where: short stacking energy: -51.249 Base-Backbone interact. energy: -0.000 local terms energy: -73.347044 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -13.856 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: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -132.731416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.731416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.731416 (E_RNA) where: Base-Base interactions energy: -60.880 where: short stacking energy: -60.880 Base-Backbone interact. energy: -0.009 local terms energy: -71.842196 where: bonds (distance) C4'-P energy: -9.786 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -20.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -104.484209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.484209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.484209 (E_RNA) where: Base-Base interactions energy: -44.381 where: short stacking energy: -38.570 Base-Backbone interact. energy: 0.370 local terms energy: -60.473918 where: bonds (distance) C4'-P energy: -10.116 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -9.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -101.443464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.443464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.443464 (E_RNA) where: Base-Base interactions energy: -38.800 where: short stacking energy: -38.800 Base-Backbone interact. energy: -0.050 local terms energy: -62.593921 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -10.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -112.716420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.716420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.716420 (E_RNA) where: Base-Base interactions energy: -54.412 where: short stacking energy: -46.995 Base-Backbone interact. energy: -0.125 local terms energy: -58.179844 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -13.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -83.701462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.701462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.701462 (E_RNA) where: Base-Base interactions energy: -30.358 where: short stacking energy: -30.172 Base-Backbone interact. energy: -0.103 local terms energy: -53.240295 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -4.995 tors. eta vs tors. theta energy: -6.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -87.521788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.521788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.521788 (E_RNA) where: Base-Base interactions energy: -33.150 where: short stacking energy: -33.150 Base-Backbone interact. energy: -0.534 local terms energy: -53.837324 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -7.294 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: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -75.325221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.325221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.325221 (E_RNA) where: Base-Base interactions energy: -24.186 where: short stacking energy: -23.882 Base-Backbone interact. energy: -0.124 local terms energy: -51.015243 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -8.927 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -71.016120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.016120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.016120 (E_RNA) where: Base-Base interactions energy: -16.644 where: short stacking energy: -16.644 Base-Backbone interact. energy: -0.083 local terms energy: -54.288899 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -8.659 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -7.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -74.576507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.576507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.576507 (E_RNA) where: Base-Base interactions energy: -29.583 where: short stacking energy: -27.259 Base-Backbone interact. energy: -0.091 local terms energy: -44.902458 where: bonds (distance) C4'-P energy: -10.170 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -1.136 tors. eta vs tors. theta energy: -8.300 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: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -107.399869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.399869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.399869 (E_RNA) where: Base-Base interactions energy: -42.671 where: short stacking energy: -36.963 Base-Backbone interact. energy: -0.188 local terms energy: -64.540538 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -11.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -122.527874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.527874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.527874 (E_RNA) where: Base-Base interactions energy: -56.386 where: short stacking energy: -56.386 Base-Backbone interact. energy: -0.103 local terms energy: -66.039384 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -14.665 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: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -90.384332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.384332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.384332 (E_RNA) where: Base-Base interactions energy: -40.239 where: short stacking energy: -20.788 Base-Backbone interact. energy: -0.378 local terms energy: -49.768227 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -0.066 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: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -110.246367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.246367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.246367 (E_RNA) where: Base-Base interactions energy: -45.856 where: short stacking energy: -45.856 Base-Backbone interact. energy: -0.077 local terms energy: -64.313408 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -13.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -89.455733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.455733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.455733 (E_RNA) where: Base-Base interactions energy: -28.182 where: short stacking energy: -28.182 Base-Backbone interact. energy: -0.113 local terms energy: -61.160519 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -7.925 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: 301 Temperature: 1.150000 Total energy: -88.414895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.414895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.414895 (E_RNA) where: Base-Base interactions energy: -33.188 where: short stacking energy: -32.955 Base-Backbone interact. energy: 2.391 local terms energy: -57.617644 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -79.520596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.520596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.520596 (E_RNA) where: Base-Base interactions energy: -25.219 where: short stacking energy: -23.813 Base-Backbone interact. energy: -0.195 local terms energy: -54.106316 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -79.976795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.976795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.976795 (E_RNA) where: Base-Base interactions energy: -24.295 where: short stacking energy: -24.295 Base-Backbone interact. energy: -0.121 local terms energy: -55.560735 where: bonds (distance) C4'-P energy: -8.570 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -8.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -80.709239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.709239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.709239 (E_RNA) where: Base-Base interactions energy: -31.720 where: short stacking energy: -31.720 Base-Backbone interact. energy: -0.003 local terms energy: -48.986256 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -4.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -62.378512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.378512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.378512 (E_RNA) where: Base-Base interactions energy: -18.370 where: short stacking energy: -15.933 Base-Backbone interact. energy: -0.493 local terms energy: -43.515809 where: bonds (distance) C4'-P energy: -10.387 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -11.527 flat angles P-C4'-P energy: -7.432 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: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -120.060362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.060362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.060362 (E_RNA) where: Base-Base interactions energy: -47.616 where: short stacking energy: -47.616 Base-Backbone interact. energy: -0.006 local terms energy: -72.438928 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -14.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -106.756280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.756280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.756280 (E_RNA) where: Base-Base interactions energy: -43.153 where: short stacking energy: -43.153 Base-Backbone interact. energy: -0.040 local terms energy: -63.563582 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -10.765 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: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -134.307135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.307135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.307135 (E_RNA) where: Base-Base interactions energy: -62.142 where: short stacking energy: -62.142 Base-Backbone interact. energy: -0.000 local terms energy: -72.164720 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -110.638406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.638406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.638406 (E_RNA) where: Base-Base interactions energy: -47.929 where: short stacking energy: -48.129 Base-Backbone interact. energy: -0.018 local terms energy: -62.691377 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -15.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -86.958152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.958152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.958152 (E_RNA) where: Base-Base interactions energy: -30.613 where: short stacking energy: -30.613 Base-Backbone interact. energy: -0.128 local terms energy: -56.217050 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -7.036 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: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -90.587309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.587309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.587309 (E_RNA) where: Base-Base interactions energy: -34.302 where: short stacking energy: -34.302 Base-Backbone interact. energy: -0.111 local terms energy: -56.175048 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -4.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -88.751005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.751005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.751005 (E_RNA) where: Base-Base interactions energy: -40.431 where: short stacking energy: -35.390 Base-Backbone interact. energy: -0.000 local terms energy: -48.319285 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -12.077 flat angles P-C4'-P energy: -0.023 tors. eta vs tors. theta energy: -8.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -80.700015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.700015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.700015 (E_RNA) where: Base-Base interactions energy: -28.283 where: short stacking energy: -28.283 Base-Backbone interact. energy: -0.069 local terms energy: -52.347645 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -12.392 flat angles C4'-P-C4' energy: -12.628 flat angles P-C4'-P energy: -4.853 tors. eta vs tors. theta energy: -6.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -67.561846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.561846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.561846 (E_RNA) where: Base-Base interactions energy: -13.034 where: short stacking energy: -12.464 Base-Backbone interact. energy: -0.526 local terms energy: -54.001169 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -2.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -67.121595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.121595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.121595 (E_RNA) where: Base-Base interactions energy: -22.273 where: short stacking energy: -22.373 Base-Backbone interact. energy: -0.119 local terms energy: -44.730388 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -6.580 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -1.942 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: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -152.523663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.523663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.523663 (E_RNA) where: Base-Base interactions energy: -73.391 where: short stacking energy: -65.061 Base-Backbone interact. energy: -0.411 local terms energy: -78.721771 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -10.352 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: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -117.298318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.298318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.298318 (E_RNA) where: Base-Base interactions energy: -42.906 where: short stacking energy: -42.906 Base-Backbone interact. energy: -0.110 local terms energy: -74.281903 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -16.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -116.604534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.604534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.604534 (E_RNA) where: Base-Base interactions energy: -53.237 where: short stacking energy: -34.791 Base-Backbone interact. energy: -0.202 local terms energy: -63.165154 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -7.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -100.035771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.035771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.035771 (E_RNA) where: Base-Base interactions energy: -48.697 where: short stacking energy: -37.322 Base-Backbone interact. energy: -0.150 local terms energy: -51.188524 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -10.328 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -4.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -91.283440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.283440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.283440 (E_RNA) where: Base-Base interactions energy: -35.471 where: short stacking energy: -35.471 Base-Backbone interact. energy: -0.032 local terms energy: -55.780521 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -9.844 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -9.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -90.910207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.910207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.910207 (E_RNA) where: Base-Base interactions energy: -31.384 where: short stacking energy: -31.384 Base-Backbone interact. energy: -0.109 local terms energy: -59.416913 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -9.285 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -11.879 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: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -88.538958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.538958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.538958 (E_RNA) where: Base-Base interactions energy: -32.843 where: short stacking energy: -26.800 Base-Backbone interact. energy: -0.048 local terms energy: -55.648214 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -11.586 flat angles P-C4'-P energy: -8.208 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: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -69.669655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.669655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.669655 (E_RNA) where: Base-Base interactions energy: -24.742 where: short stacking energy: -23.719 Base-Backbone interact. energy: -0.145 local terms energy: -44.782230 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -11.245 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -73.607836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.607836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.607836 (E_RNA) where: Base-Base interactions energy: -22.829 where: short stacking energy: -22.829 Base-Backbone interact. energy: -0.031 local terms energy: -50.748361 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -3.519 tors. eta vs tors. theta energy: -5.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -67.426676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.426676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.426676 (E_RNA) where: Base-Base interactions energy: -20.098 where: short stacking energy: -20.098 Base-Backbone interact. energy: -0.212 local terms energy: -47.116023 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -0.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -142.476444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.476444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.476444 (E_RNA) where: Base-Base interactions energy: -69.776 where: short stacking energy: -57.153 Base-Backbone interact. energy: -0.036 local terms energy: -72.663642 where: bonds (distance) C4'-P energy: -11.331 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -17.643 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: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -123.308346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.308346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.308346 (E_RNA) where: Base-Base interactions energy: -55.655 where: short stacking energy: -46.656 Base-Backbone interact. energy: -0.019 local terms energy: -67.633880 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -14.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -99.522345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.522345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.522345 (E_RNA) where: Base-Base interactions energy: -37.720 where: short stacking energy: -37.720 Base-Backbone interact. energy: -0.019 local terms energy: -61.782764 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -5.255 tors. eta vs tors. theta energy: -12.436 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: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -97.252901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.252901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.252901 (E_RNA) where: Base-Base interactions energy: -40.685 where: short stacking energy: -40.685 Base-Backbone interact. energy: 0.035 local terms energy: -56.603493 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -11.406 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -10.176 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: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -91.934872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.934872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.934872 (E_RNA) where: Base-Base interactions energy: -32.867 where: short stacking energy: -31.533 Base-Backbone interact. energy: -0.717 local terms energy: -58.350803 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -9.436 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: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -93.861932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.861932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.861932 (E_RNA) where: Base-Base interactions energy: -32.091 where: short stacking energy: -32.091 Base-Backbone interact. energy: -0.166 local terms energy: -61.605032 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -11.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -76.805940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.805940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.805940 (E_RNA) where: Base-Base interactions energy: -24.817 where: short stacking energy: -24.817 Base-Backbone interact. energy: 0.166 local terms energy: -52.154780 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -7.446 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: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -84.085935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.085935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.085935 (E_RNA) where: Base-Base interactions energy: -30.476 where: short stacking energy: -30.476 Base-Backbone interact. energy: -0.493 local terms energy: -53.117143 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -10.449 flat angles P-C4'-P energy: -11.432 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: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -80.610859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.610859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.610859 (E_RNA) where: Base-Base interactions energy: -23.301 where: short stacking energy: -23.301 Base-Backbone interact. energy: -0.008 local terms energy: -57.301642 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -6.356 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: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -73.279273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.279273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.279273 (E_RNA) where: Base-Base interactions energy: -19.483 where: short stacking energy: -19.483 Base-Backbone interact. energy: -0.022 local terms energy: -53.774038 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -2.947 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -133.638699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.638699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.638699 (E_RNA) where: Base-Base interactions energy: -57.060 where: short stacking energy: -52.772 Base-Backbone interact. energy: -0.003 local terms energy: -76.576381 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -16.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -121.724825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.724825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.724825 (E_RNA) where: Base-Base interactions energy: -60.076 where: short stacking energy: -50.381 Base-Backbone interact. energy: -0.067 local terms energy: -61.581645 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -6.879 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -13.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -97.551403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.551403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.551403 (E_RNA) where: Base-Base interactions energy: -39.465 where: short stacking energy: -39.465 Base-Backbone interact. energy: -0.121 local terms energy: -57.965253 where: bonds (distance) C4'-P energy: -9.736 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -8.268 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: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -89.221142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.221142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.221142 (E_RNA) where: Base-Base interactions energy: -31.835 where: short stacking energy: -31.835 Base-Backbone interact. energy: -0.134 local terms energy: -57.251379 where: bonds (distance) C4'-P energy: -10.035 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -8.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -87.998873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.998873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.998873 (E_RNA) where: Base-Base interactions energy: -32.241 where: short stacking energy: -32.241 Base-Backbone interact. energy: -0.122 local terms energy: -55.636034 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -9.817 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -8.168 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: 305 Temperature: 1.150000 Total energy: -92.060361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.060361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.060361 (E_RNA) where: Base-Base interactions energy: -29.243 where: short stacking energy: -29.243 Base-Backbone interact. energy: -0.080 local terms energy: -62.737210 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -6.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -92.449884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.449884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.449884 (E_RNA) where: Base-Base interactions energy: -30.887 where: short stacking energy: -27.712 Base-Backbone interact. energy: -0.123 local terms energy: -61.440216 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -9.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -77.531754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.531754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.531754 (E_RNA) where: Base-Base interactions energy: -34.079 where: short stacking energy: -34.779 Base-Backbone interact. energy: 0.257 local terms energy: -43.709575 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -13.453 flat angles C4'-P-C4' energy: -5.417 flat angles P-C4'-P energy: -4.472 tors. eta vs tors. theta energy: -8.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -72.647966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.647966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.647966 (E_RNA) where: Base-Base interactions energy: -23.610 where: short stacking energy: -23.610 Base-Backbone interact. energy: -0.169 local terms energy: -48.868250 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -8.472 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -3.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -78.709560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.709560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.709560 (E_RNA) where: Base-Base interactions energy: -27.149 where: short stacking energy: -27.149 Base-Backbone interact. energy: -0.213 local terms energy: -51.347479 where: bonds (distance) C4'-P energy: -10.490 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -115.149757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.149757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.149757 (E_RNA) where: Base-Base interactions energy: -45.884 where: short stacking energy: -45.884 Base-Backbone interact. energy: -0.000 local terms energy: -69.265704 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -13.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -112.683390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.683390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.683390 (E_RNA) where: Base-Base interactions energy: -50.166 where: short stacking energy: -50.166 Base-Backbone interact. energy: -0.068 local terms energy: -62.449447 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -9.540 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: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -111.782970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.782970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.782970 (E_RNA) where: Base-Base interactions energy: -50.909 where: short stacking energy: -43.750 Base-Backbone interact. energy: -0.011 local terms energy: -60.862820 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -9.142 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: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -87.292535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.292535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.292535 (E_RNA) where: Base-Base interactions energy: -28.575 where: short stacking energy: -28.337 Base-Backbone interact. energy: -0.069 local terms energy: -58.648714 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -5.816 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: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -91.664281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.664281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.664281 (E_RNA) where: Base-Base interactions energy: -39.994 where: short stacking energy: -39.994 Base-Backbone interact. energy: -0.145 local terms energy: -51.524554 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -9.084 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -9.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -90.463022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.463022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.463022 (E_RNA) where: Base-Base interactions energy: -35.272 where: short stacking energy: -31.018 Base-Backbone interact. energy: -0.423 local terms energy: -54.768136 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -8.949 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: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -77.201119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.201119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.201119 (E_RNA) where: Base-Base interactions energy: -26.064 where: short stacking energy: -26.064 Base-Backbone interact. energy: -0.173 local terms energy: -50.964024 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -2.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -76.437913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.437913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.437913 (E_RNA) where: Base-Base interactions energy: -23.053 where: short stacking energy: -23.053 Base-Backbone interact. energy: -0.906 local terms energy: -52.478665 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -9.873 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -7.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -77.614197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.614197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.614197 (E_RNA) where: Base-Base interactions energy: -30.586 where: short stacking energy: -30.586 Base-Backbone interact. energy: -0.076 local terms energy: -46.951987 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -8.310 flat angles P-C4'-P energy: -6.507 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: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -78.232255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.232255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.232255 (E_RNA) where: Base-Base interactions energy: -37.068 where: short stacking energy: -37.068 Base-Backbone interact. energy: -0.080 local terms energy: -41.084605 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -9.093 flat angles C4'-P-C4' energy: -8.262 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -118.614642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.614642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.614642 (E_RNA) where: Base-Base interactions energy: -51.365 where: short stacking energy: -51.365 Base-Backbone interact. energy: -0.184 local terms energy: -67.065255 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -11.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -112.035886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.035886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.035886 (E_RNA) where: Base-Base interactions energy: -53.029 where: short stacking energy: -53.029 Base-Backbone interact. energy: -0.019 local terms energy: -58.987276 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -10.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -110.455440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.455440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.455440 (E_RNA) where: Base-Base interactions energy: -50.542 where: short stacking energy: -50.016 Base-Backbone interact. energy: -0.068 local terms energy: -59.845475 where: bonds (distance) C4'-P energy: -11.587 bonds (distance) P-C4' energy: -11.619 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -14.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -84.218868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.218868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.218868 (E_RNA) where: Base-Base interactions energy: -32.811 where: short stacking energy: -31.910 Base-Backbone interact. energy: 0.359 local terms energy: -51.767154 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -11.997 flat angles P-C4'-P energy: -6.556 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: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -87.888263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.888263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.888263 (E_RNA) where: Base-Base interactions energy: -33.457 where: short stacking energy: -33.364 Base-Backbone interact. energy: 0.178 local terms energy: -54.609958 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -13.087 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -8.192 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: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -86.746916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.746916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.746916 (E_RNA) where: Base-Base interactions energy: -33.223 where: short stacking energy: -31.329 Base-Backbone interact. energy: -0.500 local terms energy: -53.023554 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -9.809 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -8.594 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: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -96.427885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.427885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.427885 (E_RNA) where: Base-Base interactions energy: -36.535 where: short stacking energy: -36.535 Base-Backbone interact. energy: -0.089 local terms energy: -59.803115 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -9.822 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -10.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -74.976952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.976952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.976952 (E_RNA) where: Base-Base interactions energy: -24.016 where: short stacking energy: -24.016 Base-Backbone interact. energy: -0.215 local terms energy: -50.745551 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -5.528 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: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -64.196173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.196173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.196173 (E_RNA) where: Base-Base interactions energy: -22.620 where: short stacking energy: -22.620 Base-Backbone interact. energy: -0.202 local terms energy: -41.374455 where: bonds (distance) C4'-P energy: -8.188 bonds (distance) P-C4' energy: -10.874 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -2.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -70.141523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.141523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.141523 (E_RNA) where: Base-Base interactions energy: -22.738 where: short stacking energy: -22.738 Base-Backbone interact. energy: -0.114 local terms energy: -47.289584 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -12.351 flat angles C4'-P-C4' energy: -7.828 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -122.450916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.450916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.450916 (E_RNA) where: Base-Base interactions energy: -50.931 where: short stacking energy: -50.931 Base-Backbone interact. energy: -0.005 local terms energy: -71.515180 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -15.245 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: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -128.442181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.442181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.442181 (E_RNA) where: Base-Base interactions energy: -56.086 where: short stacking energy: -45.012 Base-Backbone interact. energy: -0.003 local terms energy: -72.352904 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -6.501 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: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -106.779191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.779191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.779191 (E_RNA) where: Base-Base interactions energy: -49.249 where: short stacking energy: -41.668 Base-Backbone interact. energy: -0.974 local terms energy: -56.555804 where: bonds (distance) C4'-P energy: -10.729 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -10.180 flat angles P-C4'-P energy: -8.152 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: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -98.124652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.124652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.124652 (E_RNA) where: Base-Base interactions energy: -42.437 where: short stacking energy: -36.057 Base-Backbone interact. energy: -0.322 local terms energy: -55.365198 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -11.472 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -6.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -114.976235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.976235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.976235 (E_RNA) where: Base-Base interactions energy: -49.156 where: short stacking energy: -49.156 Base-Backbone interact. energy: -0.210 local terms energy: -65.610836 where: bonds (distance) C4'-P energy: -10.387 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -17.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -90.391217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.391217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.391217 (E_RNA) where: Base-Base interactions energy: -32.600 where: short stacking energy: -32.600 Base-Backbone interact. energy: 0.712 local terms energy: -58.502871 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -10.110 flat angles P-C4'-P energy: -9.755 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: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -86.415910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.415910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.415910 (E_RNA) where: Base-Base interactions energy: -34.114 where: short stacking energy: -25.853 Base-Backbone interact. energy: -0.239 local terms energy: -52.062448 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -4.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -85.908892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.908892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.908892 (E_RNA) where: Base-Base interactions energy: -31.122 where: short stacking energy: -30.202 Base-Backbone interact. energy: -0.096 local terms energy: -54.690565 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -5.190 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -68.756380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.756380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.756380 (E_RNA) where: Base-Base interactions energy: -24.853 where: short stacking energy: -24.853 Base-Backbone interact. energy: -0.379 local terms energy: -43.524959 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -11.706 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -3.598 tors. eta vs tors. theta energy: -1.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -64.282383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.282383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.282383 (E_RNA) where: Base-Base interactions energy: -16.290 where: short stacking energy: -16.290 Base-Backbone interact. energy: -0.200 local terms energy: -47.792527 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: 3.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -123.551402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.551402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.551402 (E_RNA) where: Base-Base interactions energy: -57.053 where: short stacking energy: -52.417 Base-Backbone interact. energy: -0.129 local terms energy: -66.369572 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -11.587 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -15.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -119.775505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.775505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.775505 (E_RNA) where: Base-Base interactions energy: -52.042 where: short stacking energy: -52.042 Base-Backbone interact. energy: -0.048 local terms energy: -67.685419 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: -17.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -117.584932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.584932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.584932 (E_RNA) where: Base-Base interactions energy: -53.358 where: short stacking energy: -38.952 Base-Backbone interact. energy: -0.179 local terms energy: -64.048816 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -105.265180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.265180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.265180 (E_RNA) where: Base-Base interactions energy: -43.786 where: short stacking energy: -43.786 Base-Backbone interact. energy: -0.001 local terms energy: -61.477725 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -9.226 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: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -79.780821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.780821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.780821 (E_RNA) where: Base-Base interactions energy: -34.155 where: short stacking energy: -29.223 Base-Backbone interact. energy: -0.455 local terms energy: -45.171268 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -10.824 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -84.883786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.883786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.883786 (E_RNA) where: Base-Base interactions energy: -29.118 where: short stacking energy: -29.174 Base-Backbone interact. energy: -0.070 local terms energy: -55.696017 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -9.707 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -6.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -79.180087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.180087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.180087 (E_RNA) where: Base-Base interactions energy: -20.906 where: short stacking energy: -21.906 Base-Backbone interact. energy: -0.830 local terms energy: -57.444541 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -5.116 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: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -73.190025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.190025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.190025 (E_RNA) where: Base-Base interactions energy: -35.034 where: short stacking energy: -20.854 Base-Backbone interact. energy: -0.150 local terms energy: -38.005412 where: bonds (distance) C4'-P energy: -10.891 bonds (distance) P-C4' energy: -12.414 flat angles C4'-P-C4' energy: -10.398 flat angles P-C4'-P energy: -4.187 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: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -75.516911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.516911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.516911 (E_RNA) where: Base-Base interactions energy: -23.355 where: short stacking energy: -23.355 Base-Backbone interact. energy: -0.155 local terms energy: -52.006570 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -9.144 flat angles C4'-P-C4' energy: -12.441 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -4.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -70.533295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.533295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.533295 (E_RNA) where: Base-Base interactions energy: -24.794 where: short stacking energy: -23.880 Base-Backbone interact. energy: -0.006 local terms energy: -45.733375 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -8.719 flat angles P-C4'-P energy: -2.083 tors. eta vs tors. theta energy: -5.239 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: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -129.093376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.093376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.093376 (E_RNA) where: Base-Base interactions energy: -54.072 where: short stacking energy: -54.072 Base-Backbone interact. energy: -0.041 local terms energy: -74.980648 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -12.155 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: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -123.329839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.329839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.329839 (E_RNA) where: Base-Base interactions energy: -55.600 where: short stacking energy: -55.600 Base-Backbone interact. energy: -0.552 local terms energy: -67.177604 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -12.173 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -11.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -110.544179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.544179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.544179 (E_RNA) where: Base-Base interactions energy: -49.029 where: short stacking energy: -49.029 Base-Backbone interact. energy: -0.015 local terms energy: -61.499983 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -14.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -105.490575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.490575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.490575 (E_RNA) where: Base-Base interactions energy: -48.122 where: short stacking energy: -36.364 Base-Backbone interact. energy: -0.145 local terms energy: -57.222936 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -11.107 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -8.092 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: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -98.720119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.720119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.720119 (E_RNA) where: Base-Base interactions energy: -41.439 where: short stacking energy: -41.439 Base-Backbone interact. energy: -0.029 local terms energy: -57.252697 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -11.015 flat angles P-C4'-P energy: -8.723 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: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -87.229022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.229022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.229022 (E_RNA) where: Base-Base interactions energy: -37.279 where: short stacking energy: -37.279 Base-Backbone interact. energy: -0.064 local terms energy: -49.885189 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -10.064 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -6.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -76.315655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.315655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.315655 (E_RNA) where: Base-Base interactions energy: -23.103 where: short stacking energy: -21.324 Base-Backbone interact. energy: -0.124 local terms energy: -53.089163 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -11.437 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -4.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -78.057179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.057179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.057179 (E_RNA) where: Base-Base interactions energy: -28.731 where: short stacking energy: -26.154 Base-Backbone interact. energy: 1.451 local terms energy: -50.777308 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -12.511 flat angles C4'-P-C4' energy: -11.182 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -5.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -71.261549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.261549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.261549 (E_RNA) where: Base-Base interactions energy: -23.121 where: short stacking energy: -23.121 Base-Backbone interact. energy: -0.094 local terms energy: -48.046439 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -10.934 flat angles C4'-P-C4' energy: -9.547 flat angles P-C4'-P energy: -9.162 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: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -70.742930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.742930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.742930 (E_RNA) where: Base-Base interactions energy: -20.554 where: short stacking energy: -20.554 Base-Backbone interact. energy: -0.198 local terms energy: -49.991435 where: bonds (distance) C4'-P energy: -6.022 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -4.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -126.732031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.732031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.732031 (E_RNA) where: Base-Base interactions energy: -54.526 where: short stacking energy: -54.526 Base-Backbone interact. energy: -0.010 local terms energy: -72.195913 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -16.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -108.855144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.855144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.855144 (E_RNA) where: Base-Base interactions energy: -41.604 where: short stacking energy: -41.604 Base-Backbone interact. energy: -0.024 local terms energy: -67.227200 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -12.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -108.968217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.968217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.968217 (E_RNA) where: Base-Base interactions energy: -47.569 where: short stacking energy: -47.569 Base-Backbone interact. energy: -0.103 local terms energy: -61.296506 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -4.263 tors. eta vs tors. theta energy: -13.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -99.848305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.848305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.848305 (E_RNA) where: Base-Base interactions energy: -35.506 where: short stacking energy: -35.506 Base-Backbone interact. energy: -0.596 local terms energy: -63.746481 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -6.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -99.251196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.251196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.251196 (E_RNA) where: Base-Base interactions energy: -37.649 where: short stacking energy: -37.356 Base-Backbone interact. energy: -0.157 local terms energy: -61.445447 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -10.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -89.581976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.581976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.581976 (E_RNA) where: Base-Base interactions energy: -37.818 where: short stacking energy: -34.774 Base-Backbone interact. energy: 0.045 local terms energy: -51.808208 where: bonds (distance) C4'-P energy: -10.994 bonds (distance) P-C4' energy: -12.042 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -6.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -76.822639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.822639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.822639 (E_RNA) where: Base-Base interactions energy: -29.300 where: short stacking energy: -29.300 Base-Backbone interact. energy: -0.126 local terms energy: -47.395936 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -10.336 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -76.205652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.205652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.205652 (E_RNA) where: Base-Base interactions energy: -27.697 where: short stacking energy: -24.607 Base-Backbone interact. energy: -0.328 local terms energy: -48.179937 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -10.436 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -63.538950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.538950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.538950 (E_RNA) where: Base-Base interactions energy: -21.931 where: short stacking energy: -17.926 Base-Backbone interact. energy: 0.495 local terms energy: -42.102490 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -8.049 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: 0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -70.091302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.091302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.091302 (E_RNA) where: Base-Base interactions energy: -25.954 where: short stacking energy: -23.926 Base-Backbone interact. energy: -0.002 local terms energy: -44.135527 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -4.415 flat angles P-C4'-P energy: -6.726 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: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -120.811777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.811777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.811777 (E_RNA) where: Base-Base interactions energy: -53.219 where: short stacking energy: -53.219 Base-Backbone interact. energy: -0.008 local terms energy: -67.584414 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -13.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -114.885459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.885459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.885459 (E_RNA) where: Base-Base interactions energy: -50.143 where: short stacking energy: -45.238 Base-Backbone interact. energy: -0.128 local terms energy: -64.614562 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -10.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -108.504778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.504778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.504778 (E_RNA) where: Base-Base interactions energy: -41.967 where: short stacking energy: -37.377 Base-Backbone interact. energy: -0.392 local terms energy: -66.145280 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -8.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -116.563967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.563967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.563967 (E_RNA) where: Base-Base interactions energy: -49.815 where: short stacking energy: -49.815 Base-Backbone interact. energy: -0.055 local terms energy: -66.693799 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -15.691 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: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -99.444646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.444646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.444646 (E_RNA) where: Base-Base interactions energy: -36.148 where: short stacking energy: -36.148 Base-Backbone interact. energy: -0.008 local terms energy: -63.288390 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -8.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -98.536437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.536437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.536437 (E_RNA) where: Base-Base interactions energy: -40.432 where: short stacking energy: -40.432 Base-Backbone interact. energy: -1.012 local terms energy: -57.092342 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -11.926 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -90.728386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.728386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.728386 (E_RNA) where: Base-Base interactions energy: -37.459 where: short stacking energy: -23.734 Base-Backbone interact. energy: -0.227 local terms energy: -53.042750 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -12.537 flat angles P-C4'-P energy: -7.309 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: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -83.454008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.454008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.454008 (E_RNA) where: Base-Base interactions energy: -29.826 where: short stacking energy: -29.826 Base-Backbone interact. energy: -0.037 local terms energy: -53.591532 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -8.721 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: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -74.309963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.309963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.309963 (E_RNA) where: Base-Base interactions energy: -26.002 where: short stacking energy: -26.002 Base-Backbone interact. energy: -0.241 local terms energy: -48.067772 where: bonds (distance) C4'-P energy: -8.429 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -4.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -74.701018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.701018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.701018 (E_RNA) where: Base-Base interactions energy: -31.630 where: short stacking energy: -30.101 Base-Backbone interact. energy: -0.276 local terms energy: -42.795550 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -7.854 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -3.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -132.302189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.302189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.302189 (E_RNA) where: Base-Base interactions energy: -59.043 where: short stacking energy: -59.043 Base-Backbone interact. energy: -0.000 local terms energy: -73.259095 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: -17.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -122.602859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.602859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.602859 (E_RNA) where: Base-Base interactions energy: -59.201 where: short stacking energy: -43.715 Base-Backbone interact. energy: -0.315 local terms energy: -63.086979 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -11.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -113.133657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.133657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.133657 (E_RNA) where: Base-Base interactions energy: -47.165 where: short stacking energy: -47.165 Base-Backbone interact. energy: -0.013 local terms energy: -65.955223 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -14.347 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: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -91.296272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.296272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.296272 (E_RNA) where: Base-Base interactions energy: -30.028 where: short stacking energy: -29.536 Base-Backbone interact. energy: -0.076 local terms energy: -61.192309 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -10.833 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: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -86.285673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.285673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.285673 (E_RNA) where: Base-Base interactions energy: -31.302 where: short stacking energy: -31.302 Base-Backbone interact. energy: 0.080 local terms energy: -55.063653 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -4.176 tors. eta vs tors. theta energy: -8.610 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: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -85.398300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.398300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.398300 (E_RNA) where: Base-Base interactions energy: -34.916 where: short stacking energy: -34.916 Base-Backbone interact. energy: -0.067 local terms energy: -50.415573 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -10.401 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -7.840 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: 313 Temperature: 1.200000 Total energy: -81.555912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.555912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.555912 (E_RNA) where: Base-Base interactions energy: -29.081 where: short stacking energy: -25.906 Base-Backbone interact. energy: -0.194 local terms energy: -52.281394 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -12.162 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -1.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -74.985620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.985620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.985620 (E_RNA) where: Base-Base interactions energy: -30.366 where: short stacking energy: -27.423 Base-Backbone interact. energy: 0.782 local terms energy: -45.401643 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -9.434 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -76.417143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.417143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.417143 (E_RNA) where: Base-Base interactions energy: -19.158 where: short stacking energy: -17.913 Base-Backbone interact. energy: 0.366 local terms energy: -57.625091 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -9.530 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: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -71.479743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.479743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.479743 (E_RNA) where: Base-Base interactions energy: -17.920 where: short stacking energy: -17.920 Base-Backbone interact. energy: -0.064 local terms energy: -53.495887 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -10.769 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -4.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -117.071523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.071523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.071523 (E_RNA) where: Base-Base interactions energy: -45.087 where: short stacking energy: -41.303 Base-Backbone interact. energy: -0.111 local terms energy: -71.873813 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -14.453 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: 314 Temperature: 0.950000 Total energy: -123.897726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.897726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.897726 (E_RNA) where: Base-Base interactions energy: -54.269 where: short stacking energy: -52.419 Base-Backbone interact. energy: -0.018 local terms energy: -69.610479 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -9.921 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: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -112.885537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.885537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.885537 (E_RNA) where: Base-Base interactions energy: -47.903 where: short stacking energy: -47.903 Base-Backbone interact. energy: -0.023 local terms energy: -64.959688 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -9.967 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -12.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -92.772461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.772461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.772461 (E_RNA) where: Base-Base interactions energy: -35.874 where: short stacking energy: -35.874 Base-Backbone interact. energy: -0.127 local terms energy: -56.770796 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -7.596 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: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -92.988218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.988218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.988218 (E_RNA) where: Base-Base interactions energy: -29.405 where: short stacking energy: -29.044 Base-Backbone interact. energy: -0.094 local terms energy: -63.489340 where: bonds (distance) C4'-P energy: -10.602 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -11.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -82.698553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.698553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.698553 (E_RNA) where: Base-Base interactions energy: -30.942 where: short stacking energy: -30.942 Base-Backbone interact. energy: -0.014 local terms energy: -51.742447 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -4.341 tors. eta vs tors. theta energy: -6.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -82.531857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.531857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.531857 (E_RNA) where: Base-Base interactions energy: -30.574 where: short stacking energy: -30.574 Base-Backbone interact. energy: -0.451 local terms energy: -51.506657 where: bonds (distance) C4'-P energy: -8.917 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -75.610495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.610495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.610495 (E_RNA) where: Base-Base interactions energy: -22.595 where: short stacking energy: -19.390 Base-Backbone interact. energy: -0.145 local terms energy: -52.871243 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -2.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -73.248973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.248973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.248973 (E_RNA) where: Base-Base interactions energy: -22.581 where: short stacking energy: -23.581 Base-Backbone interact. energy: -0.126 local terms energy: -50.542029 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -9.309 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -4.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -70.983989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.983989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.983989 (E_RNA) where: Base-Base interactions energy: -26.069 where: short stacking energy: -26.069 Base-Backbone interact. energy: -0.014 local terms energy: -44.901452 where: bonds (distance) C4'-P energy: -10.569 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -7.442 flat angles P-C4'-P energy: -5.576 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: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -134.623048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.623048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.623048 (E_RNA) where: Base-Base interactions energy: -57.070 where: short stacking energy: -57.070 Base-Backbone interact. energy: -0.068 local terms energy: -77.485045 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -19.504 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: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -115.647329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.647329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.647329 (E_RNA) where: Base-Base interactions energy: -44.024 where: short stacking energy: -44.024 Base-Backbone interact. energy: -0.737 local terms energy: -70.886939 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -12.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -122.183193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.183193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.183193 (E_RNA) where: Base-Base interactions energy: -57.344 where: short stacking energy: -49.246 Base-Backbone interact. energy: -0.008 local terms energy: -64.830871 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -10.645 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: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -101.508646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.508646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.508646 (E_RNA) where: Base-Base interactions energy: -41.934 where: short stacking energy: -41.934 Base-Backbone interact. energy: -0.163 local terms energy: -59.412081 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -7.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -84.468299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.468299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.468299 (E_RNA) where: Base-Base interactions energy: -29.652 where: short stacking energy: -29.652 Base-Backbone interact. energy: -0.069 local terms energy: -54.747235 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -5.841 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: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -88.062317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.062317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.062317 (E_RNA) where: Base-Base interactions energy: -34.022 where: short stacking energy: -34.022 Base-Backbone interact. energy: -0.081 local terms energy: -53.959680 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -9.312 flat angles P-C4'-P energy: -4.556 tors. eta vs tors. theta energy: -9.599 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: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -77.896354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.896354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.896354 (E_RNA) where: Base-Base interactions energy: -23.506 where: short stacking energy: -23.506 Base-Backbone interact. energy: -0.202 local terms energy: -54.188678 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -4.584 tors. eta vs tors. theta energy: -6.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -81.506110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.506110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.506110 (E_RNA) where: Base-Base interactions energy: -28.483 where: short stacking energy: -25.444 Base-Backbone interact. energy: -0.249 local terms energy: -52.773462 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -5.739 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: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -67.604812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.604812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.604812 (E_RNA) where: Base-Base interactions energy: -30.282 where: short stacking energy: -27.104 Base-Backbone interact. energy: -0.104 local terms energy: -37.219080 where: bonds (distance) C4'-P energy: -9.400 bonds (distance) P-C4' energy: -6.937 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -6.421 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: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -69.724149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.724149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.724149 (E_RNA) where: Base-Base interactions energy: -23.212 where: short stacking energy: -23.212 Base-Backbone interact. energy: -0.050 local terms energy: -46.462223 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -10.999 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -7.857 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: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -122.065579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.065579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.065579 (E_RNA) where: Base-Base interactions energy: -55.149 where: short stacking energy: -54.800 Base-Backbone interact. energy: -0.017 local terms energy: -66.899452 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -13.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -113.161516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.161516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.161516 (E_RNA) where: Base-Base interactions energy: -51.988 where: short stacking energy: -49.537 Base-Backbone interact. energy: -0.097 local terms energy: -61.076560 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -118.955599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.955599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.955599 (E_RNA) where: Base-Base interactions energy: -54.585 where: short stacking energy: -45.801 Base-Backbone interact. energy: 0.111 local terms energy: -64.481433 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -10.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -91.153972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.153972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.153972 (E_RNA) where: Base-Base interactions energy: -30.821 where: short stacking energy: -30.821 Base-Backbone interact. energy: -0.142 local terms energy: -60.190990 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -88.594528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.594528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.594528 (E_RNA) where: Base-Base interactions energy: -34.835 where: short stacking energy: -34.835 Base-Backbone interact. energy: 0.418 local terms energy: -54.177982 where: bonds (distance) C4'-P energy: -9.973 bonds (distance) P-C4' energy: -5.653 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -9.230 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: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -82.958859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.958859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.958859 (E_RNA) where: Base-Base interactions energy: -32.000 where: short stacking energy: -26.521 Base-Backbone interact. energy: -0.142 local terms energy: -50.817166 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -13.525 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -2.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -78.978504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.978504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.978504 (E_RNA) where: Base-Base interactions energy: -28.278 where: short stacking energy: -28.278 Base-Backbone interact. energy: 0.801 local terms energy: -51.500651 where: bonds (distance) C4'-P energy: -10.308 bonds (distance) P-C4' energy: -11.406 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -5.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -82.969594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.969594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.969594 (E_RNA) where: Base-Base interactions energy: -29.226 where: short stacking energy: -28.822 Base-Backbone interact. energy: 1.100 local terms energy: -54.843465 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -9.339 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -72.281078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.281078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.281078 (E_RNA) where: Base-Base interactions energy: -22.358 where: short stacking energy: -22.358 Base-Backbone interact. energy: -0.048 local terms energy: -49.874816 where: bonds (distance) C4'-P energy: -9.641 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -67.831057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.831057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.831057 (E_RNA) where: Base-Base interactions energy: -27.727 where: short stacking energy: -24.815 Base-Backbone interact. energy: -0.377 local terms energy: -39.726788 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -9.104 flat angles P-C4'-P energy: -3.343 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: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -126.814230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.814230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.814230 (E_RNA) where: Base-Base interactions energy: -55.973 where: short stacking energy: -55.973 Base-Backbone interact. energy: -0.000 local terms energy: -70.840812 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -117.150901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.150901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.150901 (E_RNA) where: Base-Base interactions energy: -44.642 where: short stacking energy: -42.656 Base-Backbone interact. energy: -0.003 local terms energy: -72.505813 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -15.700 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: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -96.615595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.615595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.615595 (E_RNA) where: Base-Base interactions energy: -36.696 where: short stacking energy: -36.696 Base-Backbone interact. energy: 1.113 local terms energy: -61.033180 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -8.380 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: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -102.828458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.828458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.828458 (E_RNA) where: Base-Base interactions energy: -40.941 where: short stacking energy: -39.844 Base-Backbone interact. energy: 1.813 local terms energy: -63.700587 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -12.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -82.569461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.569461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.569461 (E_RNA) where: Base-Base interactions energy: -34.358 where: short stacking energy: -26.775 Base-Backbone interact. energy: -0.315 local terms energy: -47.896481 where: bonds (distance) C4'-P energy: -10.418 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -9.504 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: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -81.125802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.125802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.125802 (E_RNA) where: Base-Base interactions energy: -33.974 where: short stacking energy: -33.974 Base-Backbone interact. energy: 0.758 local terms energy: -47.910232 where: bonds (distance) C4'-P energy: -11.520 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -4.699 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -81.037219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.037219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.037219 (E_RNA) where: Base-Base interactions energy: -35.429 where: short stacking energy: -35.429 Base-Backbone interact. energy: -0.158 local terms energy: -45.450175 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -11.247 flat angles C4'-P-C4' energy: -12.625 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -2.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -79.938273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.938273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.938273 (E_RNA) where: Base-Base interactions energy: -29.815 where: short stacking energy: -25.443 Base-Backbone interact. energy: -0.187 local terms energy: -49.936054 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -8.756 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -5.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -69.515618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.515618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.515618 (E_RNA) where: Base-Base interactions energy: -20.792 where: short stacking energy: -14.580 Base-Backbone interact. energy: -0.356 local terms energy: -48.368104 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -11.033 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: 1.100 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: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -59.914289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.914289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.914289 (E_RNA) where: Base-Base interactions energy: -15.786 where: short stacking energy: -15.786 Base-Backbone interact. energy: -0.103 local terms energy: -44.025324 where: bonds (distance) C4'-P energy: -9.304 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: 1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -125.070000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.070000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.070000 (E_RNA) where: Base-Base interactions energy: -54.807 where: short stacking energy: -54.807 Base-Backbone interact. energy: -0.034 local terms energy: -70.229637 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -11.321 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: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -119.703318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.703318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.703318 (E_RNA) where: Base-Base interactions energy: -56.784 where: short stacking energy: -56.784 Base-Backbone interact. energy: -0.204 local terms energy: -62.715089 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -12.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -109.060440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.060440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.060440 (E_RNA) where: Base-Base interactions energy: -44.215 where: short stacking energy: -44.215 Base-Backbone interact. energy: -0.025 local terms energy: -64.820208 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -11.317 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -11.982 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: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -101.367914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.367914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.367914 (E_RNA) where: Base-Base interactions energy: -38.278 where: short stacking energy: -38.278 Base-Backbone interact. energy: -0.045 local terms energy: -63.044428 where: bonds (distance) C4'-P energy: -10.130 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -11.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -99.330601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.330601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.330601 (E_RNA) where: Base-Base interactions energy: -39.357 where: short stacking energy: -39.357 Base-Backbone interact. energy: -0.058 local terms energy: -59.916339 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -8.913 flat angles P-C4'-P energy: -9.007 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: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -89.044752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.044752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.044752 (E_RNA) where: Base-Base interactions energy: -32.372 where: short stacking energy: -33.072 Base-Backbone interact. energy: -0.171 local terms energy: -56.501931 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -9.822 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -6.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -72.640327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.640327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.640327 (E_RNA) where: Base-Base interactions energy: -33.126 where: short stacking energy: -30.406 Base-Backbone interact. energy: -0.208 local terms energy: -39.306904 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -11.725 flat angles P-C4'-P energy: 2.702 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: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -70.804018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.804018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.804018 (E_RNA) where: Base-Base interactions energy: -20.259 where: short stacking energy: -20.259 Base-Backbone interact. energy: 0.647 local terms energy: -51.192217 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -10.885 flat angles P-C4'-P energy: -8.598 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: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -76.368047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.368047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.368047 (E_RNA) where: Base-Base interactions energy: -29.426 where: short stacking energy: -29.379 Base-Backbone interact. energy: 0.941 local terms energy: -47.882589 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -7.690 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -5.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -73.999228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.999228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.999228 (E_RNA) where: Base-Base interactions energy: -19.450 where: short stacking energy: -18.849 Base-Backbone interact. energy: 1.185 local terms energy: -55.734413 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -125.467450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.467450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.467450 (E_RNA) where: Base-Base interactions energy: -57.993 where: short stacking energy: -46.318 Base-Backbone interact. energy: -0.033 local terms energy: -67.441211 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -10.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -113.683482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.683482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.683482 (E_RNA) where: Base-Base interactions energy: -46.163 where: short stacking energy: -46.163 Base-Backbone interact. energy: -0.055 local terms energy: -67.465533 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -12.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -117.716110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.716110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.716110 (E_RNA) where: Base-Base interactions energy: -54.882 where: short stacking energy: -45.210 Base-Backbone interact. energy: -0.136 local terms energy: -62.697544 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -8.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -105.531669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.531669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.531669 (E_RNA) where: Base-Base interactions energy: -42.330 where: short stacking energy: -40.871 Base-Backbone interact. energy: 0.344 local terms energy: -63.545146 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -10.900 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: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -88.428666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.428666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.428666 (E_RNA) where: Base-Base interactions energy: -36.260 where: short stacking energy: -29.262 Base-Backbone interact. energy: -0.119 local terms energy: -52.049463 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -9.523 flat angles P-C4'-P energy: -5.353 tors. eta vs tors. theta energy: -6.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -82.027579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.027579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.027579 (E_RNA) where: Base-Base interactions energy: -27.197 where: short stacking energy: -26.567 Base-Backbone interact. energy: -0.249 local terms energy: -54.582249 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -4.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -84.658635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.658635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.658635 (E_RNA) where: Base-Base interactions energy: -30.462 where: short stacking energy: -25.482 Base-Backbone interact. energy: 0.262 local terms energy: -54.459279 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -11.527 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -5.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -76.012711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.012711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.012711 (E_RNA) where: Base-Base interactions energy: -24.163 where: short stacking energy: -24.163 Base-Backbone interact. energy: 0.406 local terms energy: -52.256422 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -10.547 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -1.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -74.831194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.831194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.831194 (E_RNA) where: Base-Base interactions energy: -26.532 where: short stacking energy: -26.532 Base-Backbone interact. energy: 0.226 local terms energy: -48.525413 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -10.956 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -3.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -62.490964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.490964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.490964 (E_RNA) where: Base-Base interactions energy: -20.112 where: short stacking energy: -20.112 Base-Backbone interact. energy: -0.190 local terms energy: -42.189467 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -9.741 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: 1.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -128.776833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.776833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.776833 (E_RNA) where: Base-Base interactions energy: -55.593 where: short stacking energy: -55.593 Base-Backbone interact. energy: -0.000 local terms energy: -73.183339 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -9.811 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: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -112.664096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.664096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.664096 (E_RNA) where: Base-Base interactions energy: -50.187 where: short stacking energy: -36.062 Base-Backbone interact. energy: -0.040 local terms energy: -62.437321 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -114.032386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.032386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.032386 (E_RNA) where: Base-Base interactions energy: -49.642 where: short stacking energy: -49.642 Base-Backbone interact. energy: -0.061 local terms energy: -64.328863 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -9.548 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: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -108.526704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.526704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.526704 (E_RNA) where: Base-Base interactions energy: -42.102 where: short stacking energy: -41.167 Base-Backbone interact. energy: -0.156 local terms energy: -66.268788 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -99.800899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.800899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.800899 (E_RNA) where: Base-Base interactions energy: -40.474 where: short stacking energy: -40.474 Base-Backbone interact. energy: -0.106 local terms energy: -59.221515 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -10.591 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: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -85.060003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.060003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.060003 (E_RNA) where: Base-Base interactions energy: -31.739 where: short stacking energy: -27.952 Base-Backbone interact. energy: -0.417 local terms energy: -52.903219 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -74.787414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.787414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.787414 (E_RNA) where: Base-Base interactions energy: -24.302 where: short stacking energy: -20.657 Base-Backbone interact. energy: -0.127 local terms energy: -50.358304 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -11.698 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -7.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -82.376544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.376544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.376544 (E_RNA) where: Base-Base interactions energy: -28.503 where: short stacking energy: -28.503 Base-Backbone interact. energy: 0.765 local terms energy: -54.638049 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -1.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -71.862628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.862628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.862628 (E_RNA) where: Base-Base interactions energy: -22.287 where: short stacking energy: -22.287 Base-Backbone interact. energy: -0.316 local terms energy: -49.258869 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -10.687 flat angles C4'-P-C4' energy: -10.431 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -7.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -70.837330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.837330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.837330 (E_RNA) where: Base-Base interactions energy: -20.647 where: short stacking energy: -20.647 Base-Backbone interact. energy: -0.106 local terms energy: -50.084684 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -6.687 tors. eta vs tors. theta energy: -2.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -131.756900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.756900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.756900 (E_RNA) where: Base-Base interactions energy: -60.386 where: short stacking energy: -60.386 Base-Backbone interact. energy: -0.002 local terms energy: -71.368999 where: bonds (distance) C4'-P energy: -10.895 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -12.354 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: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -116.733328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.733328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.733328 (E_RNA) where: Base-Base interactions energy: -54.716 where: short stacking energy: -54.552 Base-Backbone interact. energy: -0.125 local terms energy: -61.893027 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -9.188 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -15.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -116.167285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.167285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.167285 (E_RNA) where: Base-Base interactions energy: -46.471 where: short stacking energy: -46.471 Base-Backbone interact. energy: -0.058 local terms energy: -69.638446 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -11.620 flat angles P-C4'-P energy: -12.806 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: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -113.010901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.010901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.010901 (E_RNA) where: Base-Base interactions energy: -47.946 where: short stacking energy: -41.451 Base-Backbone interact. energy: -0.119 local terms energy: -64.945410 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -15.579 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: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -83.504547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.504547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.504547 (E_RNA) where: Base-Base interactions energy: -29.389 where: short stacking energy: -29.389 Base-Backbone interact. energy: -0.144 local terms energy: -53.972430 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -4.860 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: 321 Temperature: 1.150000 Total energy: -88.668822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.668822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.668822 (E_RNA) where: Base-Base interactions energy: -27.574 where: short stacking energy: -27.574 Base-Backbone interact. energy: -0.104 local terms energy: -60.990690 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -9.323 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -9.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -74.510309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.510309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.510309 (E_RNA) where: Base-Base interactions energy: -22.169 where: short stacking energy: -22.169 Base-Backbone interact. energy: -0.132 local terms energy: -52.209494 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -1.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -82.442849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.442849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.442849 (E_RNA) where: Base-Base interactions energy: -22.133 where: short stacking energy: -20.935 Base-Backbone interact. energy: 0.690 local terms energy: -60.999584 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -8.572 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: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -75.101379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.101379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.101379 (E_RNA) where: Base-Base interactions energy: -26.102 where: short stacking energy: -26.102 Base-Backbone interact. energy: -0.413 local terms energy: -48.586341 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -10.906 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -3.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -67.634760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.634760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.634760 (E_RNA) where: Base-Base interactions energy: -28.990 where: short stacking energy: -21.135 Base-Backbone interact. energy: 2.186 local terms energy: -40.830467 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -11.366 flat angles C4'-P-C4' energy: -6.581 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -2.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -120.625794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.625794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.625794 (E_RNA) where: Base-Base interactions energy: -53.757 where: short stacking energy: -41.995 Base-Backbone interact. energy: -0.023 local terms energy: -66.846381 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -121.582127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.582127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.582127 (E_RNA) where: Base-Base interactions energy: -55.626 where: short stacking energy: -54.333 Base-Backbone interact. energy: -0.004 local terms energy: -65.952267 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -132.286217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.286217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.286217 (E_RNA) where: Base-Base interactions energy: -59.438 where: short stacking energy: -59.438 Base-Backbone interact. energy: -0.002 local terms energy: -72.845908 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -95.762128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.762128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.762128 (E_RNA) where: Base-Base interactions energy: -39.183 where: short stacking energy: -39.183 Base-Backbone interact. energy: -0.015 local terms energy: -56.564649 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -7.433 flat angles C4'-P-C4' energy: -11.452 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -11.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -115.428138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.428138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.428138 (E_RNA) where: Base-Base interactions energy: -55.852 where: short stacking energy: -49.438 Base-Backbone interact. energy: -0.010 local terms energy: -59.566877 where: bonds (distance) C4'-P energy: -8.179 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -3.802 tors. eta vs tors. theta energy: -14.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -99.345974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.345974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.345974 (E_RNA) where: Base-Base interactions energy: -38.859 where: short stacking energy: -38.859 Base-Backbone interact. energy: -0.035 local terms energy: -60.451669 where: bonds (distance) C4'-P energy: -11.152 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -9.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -85.128213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.128213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.128213 (E_RNA) where: Base-Base interactions energy: -30.687 where: short stacking energy: -30.687 Base-Backbone interact. energy: -0.089 local terms energy: -54.353061 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -11.620 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -103.777474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.777474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.777474 (E_RNA) where: Base-Base interactions energy: -50.122 where: short stacking energy: -40.880 Base-Backbone interact. energy: -0.005 local terms energy: -53.651024 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -9.595 flat angles P-C4'-P energy: -2.824 tors. eta vs tors. theta energy: -14.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -76.364732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.364732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.364732 (E_RNA) where: Base-Base interactions energy: -21.156 where: short stacking energy: -21.849 Base-Backbone interact. energy: -0.118 local terms energy: -55.091008 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -3.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -69.403343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.403343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.403343 (E_RNA) where: Base-Base interactions energy: -17.564 where: short stacking energy: -17.564 Base-Backbone interact. energy: -0.252 local terms energy: -51.588115 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -2.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -138.455012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.455012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.455012 (E_RNA) where: Base-Base interactions energy: -68.276 where: short stacking energy: -55.587 Base-Backbone interact. energy: -0.002 local terms energy: -70.176565 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -14.622 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: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -117.172195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.172195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.172195 (E_RNA) where: Base-Base interactions energy: -47.096 where: short stacking energy: -47.096 Base-Backbone interact. energy: -0.027 local terms energy: -70.049184 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -12.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -115.615248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.615248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.615248 (E_RNA) where: Base-Base interactions energy: -56.051 where: short stacking energy: -43.858 Base-Backbone interact. energy: -0.003 local terms energy: -59.561210 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -13.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -118.406358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.406358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.406358 (E_RNA) where: Base-Base interactions energy: -52.980 where: short stacking energy: -46.437 Base-Backbone interact. energy: -0.004 local terms energy: -65.422088 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -13.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -97.114592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.114592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.114592 (E_RNA) where: Base-Base interactions energy: -38.902 where: short stacking energy: -38.902 Base-Backbone interact. energy: 1.679 local terms energy: -59.891688 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -9.511 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -11.495 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: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -78.341314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.341314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.341314 (E_RNA) where: Base-Base interactions energy: -27.667 where: short stacking energy: -27.667 Base-Backbone interact. energy: -0.542 local terms energy: -50.132521 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -3.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -80.953862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.953862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.953862 (E_RNA) where: Base-Base interactions energy: -34.018 where: short stacking energy: -34.018 Base-Backbone interact. energy: -0.103 local terms energy: -46.832687 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -10.415 flat angles P-C4'-P energy: -6.429 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: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -77.404678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.404678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.404678 (E_RNA) where: Base-Base interactions energy: -25.854 where: short stacking energy: -25.854 Base-Backbone interact. energy: -0.049 local terms energy: -51.501646 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -8.677 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -75.335037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.335037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.335037 (E_RNA) where: Base-Base interactions energy: -22.574 where: short stacking energy: -22.574 Base-Backbone interact. energy: -0.105 local terms energy: -52.655904 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -11.678 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -5.066 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: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -69.072965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.072965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.072965 (E_RNA) where: Base-Base interactions energy: -15.805 where: short stacking energy: -16.384 Base-Backbone interact. energy: -0.054 local terms energy: -53.213863 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -3.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -140.743849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.743849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.743849 (E_RNA) where: Base-Base interactions energy: -66.079 where: short stacking energy: -53.150 Base-Backbone interact. energy: -0.004 local terms energy: -74.660795 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -18.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -109.102162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.102162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.102162 (E_RNA) where: Base-Base interactions energy: -48.110 where: short stacking energy: -48.110 Base-Backbone interact. energy: -0.170 local terms energy: -60.822505 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -10.393 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -12.053 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: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -94.242672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.242672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.242672 (E_RNA) where: Base-Base interactions energy: -34.496 where: short stacking energy: -33.319 Base-Backbone interact. energy: -0.345 local terms energy: -59.401255 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -8.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -97.808985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.808985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.808985 (E_RNA) where: Base-Base interactions energy: -40.348 where: short stacking energy: -40.348 Base-Backbone interact. energy: -1.024 local terms energy: -56.436274 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -11.274 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -88.784443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.784443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.784443 (E_RNA) where: Base-Base interactions energy: -31.321 where: short stacking energy: -31.321 Base-Backbone interact. energy: -0.209 local terms energy: -57.253964 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: -6.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -96.831380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.831380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.831380 (E_RNA) where: Base-Base interactions energy: -37.221 where: short stacking energy: -36.536 Base-Backbone interact. energy: -0.274 local terms energy: -59.335920 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -11.163 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -7.494 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: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -87.193606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.193606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.193606 (E_RNA) where: Base-Base interactions energy: -29.988 where: short stacking energy: -29.988 Base-Backbone interact. energy: -0.291 local terms energy: -56.914444 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -4.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -80.703962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.703962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.703962 (E_RNA) where: Base-Base interactions energy: -23.251 where: short stacking energy: -23.251 Base-Backbone interact. energy: -0.218 local terms energy: -57.234955 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -8.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -73.927228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.927228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.927228 (E_RNA) where: Base-Base interactions energy: -31.039 where: short stacking energy: -31.039 Base-Backbone interact. energy: 0.064 local terms energy: -42.951979 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -11.219 flat angles C4'-P-C4' energy: -10.339 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -7.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -64.683819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.683819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.683819 (E_RNA) where: Base-Base interactions energy: -21.572 where: short stacking energy: -19.362 Base-Backbone interact. energy: -0.028 local terms energy: -43.083820 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -9.069 flat angles P-C4'-P energy: -11.130 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: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -115.770765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.770765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.770765 (E_RNA) where: Base-Base interactions energy: -49.335 where: short stacking energy: -49.335 Base-Backbone interact. energy: 0.023 local terms energy: -66.458915 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -14.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -107.340443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.340443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.340443 (E_RNA) where: Base-Base interactions energy: -43.469 where: short stacking energy: -43.576 Base-Backbone interact. energy: -0.053 local terms energy: -63.818362 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -11.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -96.763707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.763707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.763707 (E_RNA) where: Base-Base interactions energy: -39.053 where: short stacking energy: -27.822 Base-Backbone interact. energy: -0.211 local terms energy: -57.499780 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -4.316 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: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -95.543716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.543716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.543716 (E_RNA) where: Base-Base interactions energy: -40.264 where: short stacking energy: -35.905 Base-Backbone interact. energy: -0.144 local terms energy: -55.135862 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -6.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -100.003798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.003798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.003798 (E_RNA) where: Base-Base interactions energy: -39.559 where: short stacking energy: -37.468 Base-Backbone interact. energy: -0.086 local terms energy: -60.358685 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -86.656900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.656900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.656900 (E_RNA) where: Base-Base interactions energy: -33.154 where: short stacking energy: -33.154 Base-Backbone interact. energy: -0.139 local terms energy: -53.363759 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -10.734 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: -6.955 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: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -74.274843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.274843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.274843 (E_RNA) where: Base-Base interactions energy: -22.408 where: short stacking energy: -22.408 Base-Backbone interact. energy: -0.773 local terms energy: -51.093229 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -12.970 flat angles C4'-P-C4' energy: -9.883 flat angles P-C4'-P energy: -8.677 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: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -78.145882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.145882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.145882 (E_RNA) where: Base-Base interactions energy: -21.504 where: short stacking energy: -21.504 Base-Backbone interact. energy: -0.170 local terms energy: -56.472201 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -6.831 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -76.724951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.724951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.724951 (E_RNA) where: Base-Base interactions energy: -27.289 where: short stacking energy: -27.289 Base-Backbone interact. energy: 0.267 local terms energy: -49.702937 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -10.590 flat angles P-C4'-P energy: -5.438 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: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -76.198276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.198276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.198276 (E_RNA) where: Base-Base interactions energy: -31.028 where: short stacking energy: -31.028 Base-Backbone interact. energy: -0.382 local terms energy: -44.787639 where: bonds (distance) C4'-P energy: -10.867 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -4.219 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -128.584477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.584477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.584477 (E_RNA) where: Base-Base interactions energy: -56.343 where: short stacking energy: -56.343 Base-Backbone interact. energy: -0.012 local terms energy: -72.229484 where: bonds (distance) C4'-P energy: -10.867 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -17.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -108.541601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.541601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.541601 (E_RNA) where: Base-Base interactions energy: -40.886 where: short stacking energy: -40.886 Base-Backbone interact. energy: 0.622 local terms energy: -68.277827 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -12.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -100.944877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.944877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.944877 (E_RNA) where: Base-Base interactions energy: -42.632 where: short stacking energy: -42.632 Base-Backbone interact. energy: -0.120 local terms energy: -58.193495 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -10.115 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: -9.599 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: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -99.531588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.531588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531588 (E_RNA) where: Base-Base interactions energy: -46.165 where: short stacking energy: -35.740 Base-Backbone interact. energy: -0.099 local terms energy: -53.268056 where: bonds (distance) C4'-P energy: -7.504 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -11.042 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -98.313649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.313649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.313649 (E_RNA) where: Base-Base interactions energy: -36.871 where: short stacking energy: -36.739 Base-Backbone interact. energy: -0.090 local terms energy: -61.352846 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -11.311 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -12.311 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: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -87.374944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.374944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.374944 (E_RNA) where: Base-Base interactions energy: -31.573 where: short stacking energy: -30.030 Base-Backbone interact. energy: -0.188 local terms energy: -55.613229 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -10.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -75.602840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.602840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.602840 (E_RNA) where: Base-Base interactions energy: -31.414 where: short stacking energy: -31.414 Base-Backbone interact. energy: 0.986 local terms energy: -45.175198 where: bonds (distance) C4'-P energy: -12.192 bonds (distance) P-C4' energy: -9.689 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -79.633000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.633000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.633000 (E_RNA) where: Base-Base interactions energy: -25.769 where: short stacking energy: -25.769 Base-Backbone interact. energy: 0.203 local terms energy: -54.067299 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -9.309 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -6.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -98.583591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.583591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.583591 (E_RNA) where: Base-Base interactions energy: -44.121 where: short stacking energy: -44.121 Base-Backbone interact. energy: -0.062 local terms energy: -54.400477 where: bonds (distance) C4'-P energy: -10.575 bonds (distance) P-C4' energy: -11.578 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -72.732594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.732594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.732594 (E_RNA) where: Base-Base interactions energy: -19.527 where: short stacking energy: -19.527 Base-Backbone interact. energy: -0.101 local terms energy: -53.104856 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -10.276 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -5.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -136.701427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.701427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.701427 (E_RNA) where: Base-Base interactions energy: -62.463 where: short stacking energy: -62.036 Base-Backbone interact. energy: -0.000 local terms energy: -74.238430 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -10.123 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: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -114.333125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.333125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.333125 (E_RNA) where: Base-Base interactions energy: -43.874 where: short stacking energy: -42.057 Base-Backbone interact. energy: -0.107 local terms energy: -70.351443 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -15.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -96.580150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.580150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.580150 (E_RNA) where: Base-Base interactions energy: -42.121 where: short stacking energy: -36.744 Base-Backbone interact. energy: -0.079 local terms energy: -54.380517 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -11.041 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -4.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -91.957949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.957949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.957949 (E_RNA) where: Base-Base interactions energy: -33.088 where: short stacking energy: -26.082 Base-Backbone interact. energy: -0.790 local terms energy: -58.079108 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -5.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -79.450615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.450615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.450615 (E_RNA) where: Base-Base interactions energy: -18.935 where: short stacking energy: -18.935 Base-Backbone interact. energy: -1.237 local terms energy: -59.278209 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -7.993 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: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -94.471887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.471887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.471887 (E_RNA) where: Base-Base interactions energy: -35.826 where: short stacking energy: -35.826 Base-Backbone interact. energy: -0.007 local terms energy: -58.639804 where: bonds (distance) C4'-P energy: -11.571 bonds (distance) P-C4' energy: -12.889 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -10.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -74.326068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.326068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.326068 (E_RNA) where: Base-Base interactions energy: -22.733 where: short stacking energy: -22.733 Base-Backbone interact. energy: -0.054 local terms energy: -51.538557 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -12.430 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -5.001 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: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -67.144815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.144815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.144815 (E_RNA) where: Base-Base interactions energy: -18.114 where: short stacking energy: -18.114 Base-Backbone interact. energy: -0.106 local terms energy: -48.924383 where: bonds (distance) C4'-P energy: -11.786 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: 1.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -68.932517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.932517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.932517 (E_RNA) where: Base-Base interactions energy: -25.033 where: short stacking energy: -25.033 Base-Backbone interact. energy: -0.771 local terms energy: -43.127773 where: bonds (distance) C4'-P energy: -8.502 bonds (distance) P-C4' energy: -11.689 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: 1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -69.606608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.606608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.606608 (E_RNA) where: Base-Base interactions energy: -26.422 where: short stacking energy: -26.422 Base-Backbone interact. energy: 0.156 local terms energy: -43.340728 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -4.762 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -3.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -135.070733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.070733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.070733 (E_RNA) where: Base-Base interactions energy: -64.696 where: short stacking energy: -55.955 Base-Backbone interact. energy: -0.054 local terms energy: -70.320091 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: -18.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -121.826598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.826598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.826598 (E_RNA) where: Base-Base interactions energy: -51.648 where: short stacking energy: -51.648 Base-Backbone interact. energy: -0.028 local terms energy: -70.150712 where: bonds (distance) C4'-P energy: -10.424 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -14.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -112.727457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.727457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.727457 (E_RNA) where: Base-Base interactions energy: -44.802 where: short stacking energy: -44.802 Base-Backbone interact. energy: 0.064 local terms energy: -67.989929 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -12.546 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: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -99.335565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.335565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.335565 (E_RNA) where: Base-Base interactions energy: -35.274 where: short stacking energy: -35.274 Base-Backbone interact. energy: -0.104 local terms energy: -63.957710 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -11.019 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -11.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -86.992429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.992429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.992429 (E_RNA) where: Base-Base interactions energy: -34.947 where: short stacking energy: -26.045 Base-Backbone interact. energy: -1.016 local terms energy: -51.029819 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -6.877 tors. eta vs tors. theta energy: -3.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -89.478300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.478300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.478300 (E_RNA) where: Base-Base interactions energy: -40.518 where: short stacking energy: -38.436 Base-Backbone interact. energy: -1.474 local terms energy: -47.486063 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -4.562 tors. eta vs tors. theta energy: -4.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -78.631070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.631070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.631070 (E_RNA) where: Base-Base interactions energy: -27.096 where: short stacking energy: -27.096 Base-Backbone interact. energy: -0.084 local terms energy: -51.451222 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -6.083 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: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -78.672689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.672689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.672689 (E_RNA) where: Base-Base interactions energy: -30.380 where: short stacking energy: -30.380 Base-Backbone interact. energy: -0.306 local terms energy: -47.986504 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -9.445 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: 0.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -68.261190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.261190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.261190 (E_RNA) where: Base-Base interactions energy: -17.539 where: short stacking energy: -17.423 Base-Backbone interact. energy: -0.068 local terms energy: -50.654262 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -64.358728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.358728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.358728 (E_RNA) where: Base-Base interactions energy: -24.575 where: short stacking energy: -22.504 Base-Backbone interact. energy: -0.094 local terms energy: -39.690559 where: bonds (distance) C4'-P energy: -5.792 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -10.873 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -1.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -131.219356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.219356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.219356 (E_RNA) where: Base-Base interactions energy: -59.029 where: short stacking energy: -59.029 Base-Backbone interact. energy: -0.044 local terms energy: -72.146603 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -11.312 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -19.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -118.045766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.045766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.045766 (E_RNA) where: Base-Base interactions energy: -54.395 where: short stacking energy: -53.106 Base-Backbone interact. energy: -0.137 local terms energy: -63.514373 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -11.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -105.975967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.975967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.975967 (E_RNA) where: Base-Base interactions energy: -43.841 where: short stacking energy: -43.841 Base-Backbone interact. energy: -0.104 local terms energy: -62.031308 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -10.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -109.035811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.035811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.035811 (E_RNA) where: Base-Base interactions energy: -44.417 where: short stacking energy: -44.417 Base-Backbone interact. energy: 0.949 local terms energy: -65.567528 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -13.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -107.412873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.412873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.412873 (E_RNA) where: Base-Base interactions energy: -42.972 where: short stacking energy: -42.972 Base-Backbone interact. energy: -0.195 local terms energy: -64.245546 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -10.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -89.517457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.517457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.517457 (E_RNA) where: Base-Base interactions energy: -30.064 where: short stacking energy: -30.064 Base-Backbone interact. energy: -0.061 local terms energy: -59.392168 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -7.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -90.644491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.644491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.644491 (E_RNA) where: Base-Base interactions energy: -34.197 where: short stacking energy: -34.197 Base-Backbone interact. energy: -0.090 local terms energy: -56.358186 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -7.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -79.517701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.517701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.517701 (E_RNA) where: Base-Base interactions energy: -35.515 where: short stacking energy: -35.515 Base-Backbone interact. energy: -0.118 local terms energy: -43.885115 where: bonds (distance) C4'-P energy: -10.478 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -7.874 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -4.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -75.499320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.499320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.499320 (E_RNA) where: Base-Base interactions energy: -25.192 where: short stacking energy: -25.192 Base-Backbone interact. energy: -0.234 local terms energy: -50.074003 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -10.969 flat angles C4'-P-C4' energy: -9.361 flat angles P-C4'-P energy: -8.629 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: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -64.775447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.775447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.775447 (E_RNA) where: Base-Base interactions energy: -23.169 where: short stacking energy: -23.169 Base-Backbone interact. energy: -0.240 local terms energy: -41.366707 where: bonds (distance) C4'-P energy: -9.442 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -6.375 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -3.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -128.422325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.422325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.422325 (E_RNA) where: Base-Base interactions energy: -60.935 where: short stacking energy: -60.935 Base-Backbone interact. energy: -0.001 local terms energy: -67.486824 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -18.294 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: 330 Temperature: 0.950000 Total energy: -113.293610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.293610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.293610 (E_RNA) where: Base-Base interactions energy: -47.463 where: short stacking energy: -47.463 Base-Backbone interact. energy: -0.025 local terms energy: -65.805790 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -9.625 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -16.730 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: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -118.419088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.419088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.419088 (E_RNA) where: Base-Base interactions energy: -53.132 where: short stacking energy: -53.132 Base-Backbone interact. energy: -0.012 local terms energy: -65.274841 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -12.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -99.064010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.064010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.064010 (E_RNA) where: Base-Base interactions energy: -44.054 where: short stacking energy: -37.681 Base-Backbone interact. energy: -0.147 local terms energy: -54.862591 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -8.623 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: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -87.866788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.866788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.866788 (E_RNA) where: Base-Base interactions energy: -31.346 where: short stacking energy: -30.689 Base-Backbone interact. energy: 0.998 local terms energy: -57.518206 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -11.124 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -6.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -94.430926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.430926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.430926 (E_RNA) where: Base-Base interactions energy: -37.924 where: short stacking energy: -37.924 Base-Backbone interact. energy: -0.225 local terms energy: -56.282438 where: bonds (distance) C4'-P energy: -11.029 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -8.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -90.436900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.436900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.436900 (E_RNA) where: Base-Base interactions energy: -37.197 where: short stacking energy: -31.106 Base-Backbone interact. energy: -0.201 local terms energy: -53.039369 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -12.607 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -5.546 tors. eta vs tors. theta energy: -6.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -77.215640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.215640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.215640 (E_RNA) where: Base-Base interactions energy: -20.484 where: short stacking energy: -20.116 Base-Backbone interact. energy: -0.140 local terms energy: -56.591984 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -6.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -74.224381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.224381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.224381 (E_RNA) where: Base-Base interactions energy: -26.035 where: short stacking energy: -26.035 Base-Backbone interact. energy: -0.272 local terms energy: -47.916723 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -10.487 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -4.103 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: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -82.233029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.233029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.233029 (E_RNA) where: Base-Base interactions energy: -39.058 where: short stacking energy: -39.058 Base-Backbone interact. energy: 0.435 local terms energy: -43.610000 where: bonds (distance) C4'-P energy: -10.085 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -12.152 flat angles P-C4'-P energy: -1.221 tors. eta vs tors. theta energy: -3.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -126.545991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.545991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.545991 (E_RNA) where: Base-Base interactions energy: -59.921 where: short stacking energy: -55.418 Base-Backbone interact. energy: -0.030 local terms energy: -66.595017 where: bonds (distance) C4'-P energy: -11.530 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -11.979 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: 331 Temperature: 0.950000 Total energy: -115.566384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.566384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.566384 (E_RNA) where: Base-Base interactions energy: -45.735 where: short stacking energy: -45.735 Base-Backbone interact. energy: -0.123 local terms energy: -69.707574 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -12.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -101.370573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.370573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.370573 (E_RNA) where: Base-Base interactions energy: -44.000 where: short stacking energy: -44.000 Base-Backbone interact. energy: -0.055 local terms energy: -57.315198 where: bonds (distance) C4'-P energy: -7.042 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -8.319 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -11.731 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: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -101.743977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.743977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.743977 (E_RNA) where: Base-Base interactions energy: -39.134 where: short stacking energy: -39.134 Base-Backbone interact. energy: -0.005 local terms energy: -62.604446 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -9.334 flat angles P-C4'-P energy: -12.711 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: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -90.231789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.231789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.231789 (E_RNA) where: Base-Base interactions energy: -35.166 where: short stacking energy: -32.937 Base-Backbone interact. energy: -0.401 local terms energy: -54.664055 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -5.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -94.955527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.955527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.955527 (E_RNA) where: Base-Base interactions energy: -38.857 where: short stacking energy: -36.206 Base-Backbone interact. energy: -0.066 local terms energy: -56.032315 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -10.750 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -7.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -78.230556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.230556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.230556 (E_RNA) where: Base-Base interactions energy: -28.137 where: short stacking energy: -28.137 Base-Backbone interact. energy: -0.030 local terms energy: -50.064189 where: bonds (distance) C4'-P energy: -11.984 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -9.029 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -8.471 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: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -79.522568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.522568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.522568 (E_RNA) where: Base-Base interactions energy: -29.328 where: short stacking energy: -20.919 Base-Backbone interact. energy: -0.167 local terms energy: -50.027958 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -11.571 flat angles C4'-P-C4' energy: -7.203 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -7.210 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: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -71.696927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.696927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.696927 (E_RNA) where: Base-Base interactions energy: -23.654 where: short stacking energy: -23.654 Base-Backbone interact. energy: -0.009 local terms energy: -48.033828 where: bonds (distance) C4'-P energy: -9.562 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: -2.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -73.874802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.874802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.874802 (E_RNA) where: Base-Base interactions energy: -28.083 where: short stacking energy: -27.926 Base-Backbone interact. energy: -0.314 local terms energy: -45.477684 where: bonds (distance) C4'-P energy: -11.951 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: 0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -125.783679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.783679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.783679 (E_RNA) where: Base-Base interactions energy: -55.694 where: short stacking energy: -46.934 Base-Backbone interact. energy: -0.017 local terms energy: -70.073041 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -125.842550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.842550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.842550 (E_RNA) where: Base-Base interactions energy: -58.722 where: short stacking energy: -58.722 Base-Backbone interact. energy: -1.324 local terms energy: -65.797020 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -16.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -112.925903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.925903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.925903 (E_RNA) where: Base-Base interactions energy: -50.889 where: short stacking energy: -43.540 Base-Backbone interact. energy: -0.167 local terms energy: -61.869615 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -8.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -101.563766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.563766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.563766 (E_RNA) where: Base-Base interactions energy: -41.314 where: short stacking energy: -36.765 Base-Backbone interact. energy: -0.303 local terms energy: -59.946812 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -8.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -94.654389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.654389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.654389 (E_RNA) where: Base-Base interactions energy: -41.651 where: short stacking energy: -41.651 Base-Backbone interact. energy: -0.144 local terms energy: -52.858727 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -12.873 flat angles C4'-P-C4' energy: -8.571 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -9.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -87.988488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.988488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.988488 (E_RNA) where: Base-Base interactions energy: -34.752 where: short stacking energy: -34.752 Base-Backbone interact. energy: -0.052 local terms energy: -53.184230 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -11.824 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -5.846 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: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -76.377516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.377516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.377516 (E_RNA) where: Base-Base interactions energy: -30.798 where: short stacking energy: -30.148 Base-Backbone interact. energy: 0.066 local terms energy: -45.646017 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -11.109 flat angles C4'-P-C4' energy: -12.114 flat angles P-C4'-P energy: -6.766 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: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -75.953820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.953820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.953820 (E_RNA) where: Base-Base interactions energy: -28.430 where: short stacking energy: -27.645 Base-Backbone interact. energy: -0.100 local terms energy: -47.423653 where: bonds (distance) C4'-P energy: -11.119 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -7.428 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -3.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -74.595644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.595644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.595644 (E_RNA) where: Base-Base interactions energy: -27.610 where: short stacking energy: -27.063 Base-Backbone interact. energy: -0.120 local terms energy: -46.866222 where: bonds (distance) C4'-P energy: -7.949 bonds (distance) P-C4' energy: -12.340 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -6.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -68.254799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.254799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.254799 (E_RNA) where: Base-Base interactions energy: -19.170 where: short stacking energy: -18.877 Base-Backbone interact. energy: -0.418 local terms energy: -48.666404 where: bonds (distance) C4'-P energy: -8.766 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -8.374 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -7.617 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: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -121.782949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.782949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.782949 (E_RNA) where: Base-Base interactions energy: -51.765 where: short stacking energy: -51.765 Base-Backbone interact. energy: -0.073 local terms energy: -69.944877 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -15.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -138.873861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.873861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.873861 (E_RNA) where: Base-Base interactions energy: -60.791 where: short stacking energy: -60.791 Base-Backbone interact. energy: -0.000 local terms energy: -78.083072 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -19.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -115.774001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.774001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.774001 (E_RNA) where: Base-Base interactions energy: -53.310 where: short stacking energy: -45.898 Base-Backbone interact. energy: -0.229 local terms energy: -62.234566 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -12.766 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -7.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -105.109204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.109204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.109204 (E_RNA) where: Base-Base interactions energy: -37.317 where: short stacking energy: -37.317 Base-Backbone interact. energy: -0.003 local terms energy: -67.789783 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -12.112 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -12.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -109.699267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.699267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.699267 (E_RNA) where: Base-Base interactions energy: -46.521 where: short stacking energy: -46.521 Base-Backbone interact. energy: -0.002 local terms energy: -63.175374 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -5.396 tors. eta vs tors. theta energy: -14.102 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: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -99.644586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.644586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.644586 (E_RNA) where: Base-Base interactions energy: -44.467 where: short stacking energy: -44.467 Base-Backbone interact. energy: -0.013 local terms energy: -55.164327 where: bonds (distance) C4'-P energy: -8.322 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -8.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -89.679847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.679847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.679847 (E_RNA) where: Base-Base interactions energy: -35.955 where: short stacking energy: -32.160 Base-Backbone interact. energy: -0.024 local terms energy: -53.700105 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -4.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -76.384322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.384322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.384322 (E_RNA) where: Base-Base interactions energy: -24.620 where: short stacking energy: -21.014 Base-Backbone interact. energy: -0.236 local terms energy: -51.528134 where: bonds (distance) C4'-P energy: -9.422 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -2.651 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: 333 Temperature: 1.300000 Total energy: -71.993151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.993151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.993151 (E_RNA) where: Base-Base interactions energy: -27.912 where: short stacking energy: -27.912 Base-Backbone interact. energy: -0.152 local terms energy: -43.929196 where: bonds (distance) C4'-P energy: -7.865 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -3.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -74.322156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.322156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.322156 (E_RNA) where: Base-Base interactions energy: -23.854 where: short stacking energy: -20.539 Base-Backbone interact. energy: -0.265 local terms energy: -50.202384 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -9.716 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -3.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -135.018533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.018533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.018533 (E_RNA) where: Base-Base interactions energy: -68.760 where: short stacking energy: -61.383 Base-Backbone interact. energy: -0.130 local terms energy: -66.128885 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -12.171 flat angles C4'-P-C4' energy: -12.605 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -112.484060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.484060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.484060 (E_RNA) where: Base-Base interactions energy: -47.061 where: short stacking energy: -47.061 Base-Backbone interact. energy: -0.060 local terms energy: -65.363683 where: bonds (distance) C4'-P energy: -10.487 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -12.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -129.051445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.051445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.051445 (E_RNA) where: Base-Base interactions energy: -61.505 where: short stacking energy: -47.653 Base-Backbone interact. energy: -0.033 local terms energy: -67.513982 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -12.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -102.795903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.795903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.795903 (E_RNA) where: Base-Base interactions energy: -43.491 where: short stacking energy: -42.848 Base-Backbone interact. energy: -0.049 local terms energy: -59.255710 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -6.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -95.485178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.485178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.485178 (E_RNA) where: Base-Base interactions energy: -34.541 where: short stacking energy: -33.225 Base-Backbone interact. energy: -0.127 local terms energy: -60.817134 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -10.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -92.516411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.516411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.516411 (E_RNA) where: Base-Base interactions energy: -35.815 where: short stacking energy: -35.815 Base-Backbone interact. energy: -0.234 local terms energy: -56.467214 where: bonds (distance) C4'-P energy: -10.862 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -8.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -103.358050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.358050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.358050 (E_RNA) where: Base-Base interactions energy: -45.599 where: short stacking energy: -45.599 Base-Backbone interact. energy: -0.001 local terms energy: -57.758164 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -7.469 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -12.436 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: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -78.583347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.583347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.583347 (E_RNA) where: Base-Base interactions energy: -32.556 where: short stacking energy: -27.716 Base-Backbone interact. energy: -0.096 local terms energy: -45.931438 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -11.787 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -2.112 tors. eta vs tors. theta energy: -3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -64.943238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.943238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.943238 (E_RNA) where: Base-Base interactions energy: -23.989 where: short stacking energy: -22.973 Base-Backbone interact. energy: 0.232 local terms energy: -41.185685 where: bonds (distance) C4'-P energy: -9.777 bonds (distance) P-C4' energy: -13.650 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: 2.588 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: 334 Temperature: 1.350000 Total energy: -64.251248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.251248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.251248 (E_RNA) where: Base-Base interactions energy: -20.400 where: short stacking energy: -19.465 Base-Backbone interact. energy: -0.196 local terms energy: -43.655793 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -1.995 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: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -131.798663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.798663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.798663 (E_RNA) where: Base-Base interactions energy: -57.661 where: short stacking energy: -56.522 Base-Backbone interact. energy: -0.010 local terms energy: -74.127654 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -120.516696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.516696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.516696 (E_RNA) where: Base-Base interactions energy: -58.013 where: short stacking energy: -40.308 Base-Backbone interact. energy: -0.318 local terms energy: -62.185580 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -12.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -113.002810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.002810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.002810 (E_RNA) where: Base-Base interactions energy: -44.813 where: short stacking energy: -44.813 Base-Backbone interact. energy: -0.004 local terms energy: -68.185619 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -15.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -97.939092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.939092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.939092 (E_RNA) where: Base-Base interactions energy: -36.802 where: short stacking energy: -36.053 Base-Backbone interact. energy: -0.163 local terms energy: -60.973777 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: -9.948 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: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -90.547627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.547627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.547627 (E_RNA) where: Base-Base interactions energy: -39.148 where: short stacking energy: -31.041 Base-Backbone interact. energy: -0.172 local terms energy: -51.226757 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -10.266 flat angles P-C4'-P energy: -6.444 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: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -93.841581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.841581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.841581 (E_RNA) where: Base-Base interactions energy: -36.909 where: short stacking energy: -36.909 Base-Backbone interact. energy: -0.004 local terms energy: -56.928610 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -12.597 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -79.590909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.590909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.590909 (E_RNA) where: Base-Base interactions energy: -32.555 where: short stacking energy: -32.555 Base-Backbone interact. energy: -0.005 local terms energy: -47.030491 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -9.438 flat angles P-C4'-P energy: -6.829 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: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -92.395836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.395836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.395836 (E_RNA) where: Base-Base interactions energy: -39.455 where: short stacking energy: -39.455 Base-Backbone interact. energy: -0.091 local terms energy: -52.850015 where: bonds (distance) C4'-P energy: -10.771 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -10.760 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -8.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -87.632368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.632368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.632368 (E_RNA) where: Base-Base interactions energy: -31.194 where: short stacking energy: -30.961 Base-Backbone interact. energy: -0.009 local terms energy: -56.429717 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -9.530 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -9.888 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: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -77.068703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.068703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.068703 (E_RNA) where: Base-Base interactions energy: -22.994 where: short stacking energy: -22.994 Base-Backbone interact. energy: 0.628 local terms energy: -54.702619 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -117.021439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.021439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.021439 (E_RNA) where: Base-Base interactions energy: -50.597 where: short stacking energy: -50.597 Base-Backbone interact. energy: -0.132 local terms energy: -66.292872 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -10.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -117.445627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.445627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.445627 (E_RNA) where: Base-Base interactions energy: -46.333 where: short stacking energy: -45.600 Base-Backbone interact. energy: -0.238 local terms energy: -70.874677 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -15.255 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: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -100.767187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.767187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.767187 (E_RNA) where: Base-Base interactions energy: -38.228 where: short stacking energy: -34.406 Base-Backbone interact. energy: -0.118 local terms energy: -62.421327 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -6.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -103.435115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.435115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.435115 (E_RNA) where: Base-Base interactions energy: -37.042 where: short stacking energy: -37.042 Base-Backbone interact. energy: -0.010 local terms energy: -66.383454 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -11.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -103.364362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.364362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.364362 (E_RNA) where: Base-Base interactions energy: -42.406 where: short stacking energy: -42.406 Base-Backbone interact. energy: -0.018 local terms energy: -60.940847 where: bonds (distance) C4'-P energy: -10.739 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -11.223 flat angles P-C4'-P energy: -10.057 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: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -87.654906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.654906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.654906 (E_RNA) where: Base-Base interactions energy: -30.796 where: short stacking energy: -30.662 Base-Backbone interact. energy: -0.075 local terms energy: -56.784195 where: bonds (distance) C4'-P energy: -9.955 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -103.919464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.919464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.919464 (E_RNA) where: Base-Base interactions energy: -42.060 where: short stacking energy: -42.060 Base-Backbone interact. energy: -0.000 local terms energy: -61.859440 where: bonds (distance) C4'-P energy: -9.232 bonds (distance) P-C4' energy: -12.737 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -15.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -78.818112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.818112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.818112 (E_RNA) where: Base-Base interactions energy: -30.464 where: short stacking energy: -30.450 Base-Backbone interact. energy: -0.078 local terms energy: -48.276610 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -7.899 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: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -66.312717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.312717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.312717 (E_RNA) where: Base-Base interactions energy: -24.512 where: short stacking energy: -24.512 Base-Backbone interact. energy: -0.042 local terms energy: -41.759036 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -11.119 flat angles C4'-P-C4' energy: -9.827 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -1.488 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: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -71.874814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.874814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.874814 (E_RNA) where: Base-Base interactions energy: -28.064 where: short stacking energy: -28.064 Base-Backbone interact. energy: -0.864 local terms energy: -42.947045 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -9.402 flat angles C4'-P-C4' energy: -12.738 flat angles P-C4'-P energy: -4.215 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -118.028767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.028767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.028767 (E_RNA) where: Base-Base interactions energy: -54.195 where: short stacking energy: -54.195 Base-Backbone interact. energy: -0.126 local terms energy: -63.707998 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -11.134 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: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -115.955272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.955272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.955272 (E_RNA) where: Base-Base interactions energy: -52.662 where: short stacking energy: -48.768 Base-Backbone interact. energy: -0.589 local terms energy: -62.704794 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -11.425 flat angles P-C4'-P energy: -12.570 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: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -113.441424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.441424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.441424 (E_RNA) where: Base-Base interactions energy: -46.249 where: short stacking energy: -46.249 Base-Backbone interact. energy: -0.077 local terms energy: -67.115396 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -10.214 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -15.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -107.792141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.792141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.792141 (E_RNA) where: Base-Base interactions energy: -47.705 where: short stacking energy: -38.182 Base-Backbone interact. energy: -0.144 local terms energy: -59.942822 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -8.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -101.207139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.207139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.207139 (E_RNA) where: Base-Base interactions energy: -43.472 where: short stacking energy: -43.472 Base-Backbone interact. energy: -0.068 local terms energy: -57.667417 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -10.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -94.216695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.216695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.216695 (E_RNA) where: Base-Base interactions energy: -29.418 where: short stacking energy: -27.933 Base-Backbone interact. energy: -0.003 local terms energy: -64.795442 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -9.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -80.999941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.999941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.999941 (E_RNA) where: Base-Base interactions energy: -34.205 where: short stacking energy: -26.823 Base-Backbone interact. energy: 0.690 local terms energy: -47.484843 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -8.806 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: -2.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -66.994336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.994336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.994336 (E_RNA) where: Base-Base interactions energy: -24.812 where: short stacking energy: -24.812 Base-Backbone interact. energy: -0.086 local terms energy: -42.096539 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -11.227 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -2.164 tors. eta vs tors. theta energy: -3.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -86.601165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.601165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.601165 (E_RNA) where: Base-Base interactions energy: -35.303 where: short stacking energy: -31.205 Base-Backbone interact. energy: 0.794 local terms energy: -52.092326 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -10.503 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -6.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -67.648365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.648365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.648365 (E_RNA) where: Base-Base interactions energy: -19.482 where: short stacking energy: -18.795 Base-Backbone interact. energy: -0.095 local terms energy: -48.071685 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -10.838 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -2.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -118.880985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.880985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.880985 (E_RNA) where: Base-Base interactions energy: -56.277 where: short stacking energy: -41.255 Base-Backbone interact. energy: -0.051 local terms energy: -62.552312 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -10.008 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: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -110.116208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.116208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.116208 (E_RNA) where: Base-Base interactions energy: -48.804 where: short stacking energy: -37.401 Base-Backbone interact. energy: -0.476 local terms energy: -60.836571 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -9.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -108.760100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.760100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.760100 (E_RNA) where: Base-Base interactions energy: -48.829 where: short stacking energy: -48.404 Base-Backbone interact. energy: -0.063 local terms energy: -59.868015 where: bonds (distance) C4'-P energy: -10.349 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -9.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -97.938336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.938336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.938336 (E_RNA) where: Base-Base interactions energy: -37.721 where: short stacking energy: -37.721 Base-Backbone interact. energy: -0.000 local terms energy: -60.217000 where: bonds (distance) C4'-P energy: -10.648 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -98.993416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.993416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.993416 (E_RNA) where: Base-Base interactions energy: -45.139 where: short stacking energy: -36.582 Base-Backbone interact. energy: -0.002 local terms energy: -53.852559 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -9.259 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: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -88.650406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.650406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.650406 (E_RNA) where: Base-Base interactions energy: -33.136 where: short stacking energy: -33.136 Base-Backbone interact. energy: -0.114 local terms energy: -55.400440 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -7.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -72.013112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.013112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.013112 (E_RNA) where: Base-Base interactions energy: -22.166 where: short stacking energy: -22.166 Base-Backbone interact. energy: 0.103 local terms energy: -49.949955 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -5.858 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -3.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -72.110940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.110940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.110940 (E_RNA) where: Base-Base interactions energy: -26.157 where: short stacking energy: -25.744 Base-Backbone interact. energy: -0.085 local terms energy: -45.869345 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -10.151 flat angles P-C4'-P energy: -6.574 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: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -69.402491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.402491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.402491 (E_RNA) where: Base-Base interactions energy: -17.598 where: short stacking energy: -17.598 Base-Backbone interact. energy: -0.051 local terms energy: -51.753713 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -2.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -70.924340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.924340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.924340 (E_RNA) where: Base-Base interactions energy: -25.991 where: short stacking energy: -17.998 Base-Backbone interact. energy: 0.769 local terms energy: -45.702504 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -10.752 flat angles C4'-P-C4' energy: -11.445 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -1.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -112.491215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.491215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.491215 (E_RNA) where: Base-Base interactions energy: -45.145 where: short stacking energy: -45.145 Base-Backbone interact. energy: -0.113 local terms energy: -67.232868 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -9.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -109.385240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.385240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.385240 (E_RNA) where: Base-Base interactions energy: -48.234 where: short stacking energy: -47.540 Base-Backbone interact. energy: -0.001 local terms energy: -61.149710 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -8.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -109.613996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.613996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.613996 (E_RNA) where: Base-Base interactions energy: -51.586 where: short stacking energy: -42.826 Base-Backbone interact. energy: -0.371 local terms energy: -57.656319 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -7.391 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: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -116.689696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.689696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.689696 (E_RNA) where: Base-Base interactions energy: -51.339 where: short stacking energy: -51.339 Base-Backbone interact. energy: -0.000 local terms energy: -65.350613 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -14.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -103.968920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.968920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.968920 (E_RNA) where: Base-Base interactions energy: -40.898 where: short stacking energy: -40.898 Base-Backbone interact. energy: -0.038 local terms energy: -63.033765 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -11.955 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: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -83.756712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.756712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.756712 (E_RNA) where: Base-Base interactions energy: -27.191 where: short stacking energy: -24.672 Base-Backbone interact. energy: -0.065 local terms energy: -56.500679 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -12.913 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -3.492 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: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -87.459448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.459448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.459448 (E_RNA) where: Base-Base interactions energy: -33.820 where: short stacking energy: -30.890 Base-Backbone interact. energy: -0.263 local terms energy: -53.377105 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -9.746 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -9.388 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: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -80.007050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.007050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.007050 (E_RNA) where: Base-Base interactions energy: -25.586 where: short stacking energy: -18.505 Base-Backbone interact. energy: -0.518 local terms energy: -53.902778 where: bonds (distance) C4'-P energy: -10.506 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -12.092 flat angles P-C4'-P energy: -12.621 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: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -72.211056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.211056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.211056 (E_RNA) where: Base-Base interactions energy: -26.446 where: short stacking energy: -25.615 Base-Backbone interact. energy: -0.042 local terms energy: -45.722140 where: bonds (distance) C4'-P energy: -7.111 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: -6.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -63.005290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.005290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.005290 (E_RNA) where: Base-Base interactions energy: -24.202 where: short stacking energy: -24.202 Base-Backbone interact. energy: -0.040 local terms energy: -38.762738 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -9.388 flat angles P-C4'-P energy: -2.422 tors. eta vs tors. theta energy: -1.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -121.255331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.255331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.255331 (E_RNA) where: Base-Base interactions energy: -49.145 where: short stacking energy: -49.145 Base-Backbone interact. energy: -0.130 local terms energy: -71.979838 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -14.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -110.463028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.463028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.463028 (E_RNA) where: Base-Base interactions energy: -51.576 where: short stacking energy: -47.230 Base-Backbone interact. energy: 0.524 local terms energy: -59.411276 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -8.895 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -10.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -121.330773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.330773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.330773 (E_RNA) where: Base-Base interactions energy: -55.124 where: short stacking energy: -55.124 Base-Backbone interact. energy: -0.031 local terms energy: -66.176281 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -11.111 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -16.076 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: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -112.406779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.406779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.406779 (E_RNA) where: Base-Base interactions energy: -45.470 where: short stacking energy: -45.287 Base-Backbone interact. energy: -0.042 local terms energy: -66.895031 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -13.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -90.261238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.261238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.261238 (E_RNA) where: Base-Base interactions energy: -30.918 where: short stacking energy: -30.918 Base-Backbone interact. energy: -0.206 local terms energy: -59.137345 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -12.180 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -9.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -79.782268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.782268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.782268 (E_RNA) where: Base-Base interactions energy: -29.317 where: short stacking energy: -23.200 Base-Backbone interact. energy: -0.253 local terms energy: -50.212395 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -12.479 flat angles P-C4'-P energy: -8.267 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: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -94.031948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.031948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.031948 (E_RNA) where: Base-Base interactions energy: -42.863 where: short stacking energy: -42.318 Base-Backbone interact. energy: -0.473 local terms energy: -50.696408 where: bonds (distance) C4'-P energy: -10.793 bonds (distance) P-C4' energy: -9.725 flat angles C4'-P-C4' energy: -12.290 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -9.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -76.768784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.768784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.768784 (E_RNA) where: Base-Base interactions energy: -28.399 where: short stacking energy: -27.836 Base-Backbone interact. energy: -0.251 local terms energy: -48.118565 where: bonds (distance) C4'-P energy: -10.548 bonds (distance) P-C4' energy: -11.229 flat angles C4'-P-C4' energy: -10.623 flat angles P-C4'-P energy: -10.809 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: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -69.681866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.681866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.681866 (E_RNA) where: Base-Base interactions energy: -20.580 where: short stacking energy: -21.255 Base-Backbone interact. energy: -0.289 local terms energy: -48.813581 where: bonds (distance) C4'-P energy: -9.472 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -0.900 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: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -65.839110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.839110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.839110 (E_RNA) where: Base-Base interactions energy: -13.442 where: short stacking energy: -10.577 Base-Backbone interact. energy: -0.869 local terms energy: -51.527581 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -6.082 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -4.008 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: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -113.847334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.847334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.847334 (E_RNA) where: Base-Base interactions energy: -46.966 where: short stacking energy: -43.940 Base-Backbone interact. energy: 0.262 local terms energy: -67.143831 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -9.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -121.830091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.830091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.830091 (E_RNA) where: Base-Base interactions energy: -57.216 where: short stacking energy: -57.216 Base-Backbone interact. energy: -0.002 local terms energy: -64.611806 where: bonds (distance) C4'-P energy: -10.612 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -10.758 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -106.470238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.470238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.470238 (E_RNA) where: Base-Base interactions energy: -45.714 where: short stacking energy: -37.175 Base-Backbone interact. energy: -0.063 local terms energy: -60.693755 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -8.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -94.051820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.051820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.051820 (E_RNA) where: Base-Base interactions energy: -38.803 where: short stacking energy: -38.803 Base-Backbone interact. energy: -0.014 local terms energy: -55.234837 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -5.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -86.834332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.834332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.834332 (E_RNA) where: Base-Base interactions energy: -40.885 where: short stacking energy: -30.410 Base-Backbone interact. energy: 4.732 local terms energy: -50.681413 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -11.547 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -92.105467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.105467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.105467 (E_RNA) where: Base-Base interactions energy: -35.336 where: short stacking energy: -35.336 Base-Backbone interact. energy: -0.039 local terms energy: -56.729976 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: -10.439 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: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -74.751363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.751363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.751363 (E_RNA) where: Base-Base interactions energy: -27.935 where: short stacking energy: -23.850 Base-Backbone interact. energy: -0.670 local terms energy: -46.145986 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -11.868 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: 0.021 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: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -83.713475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.713475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.713475 (E_RNA) where: Base-Base interactions energy: -30.409 where: short stacking energy: -20.879 Base-Backbone interact. energy: 1.619 local terms energy: -54.923652 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -2.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -73.241758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.241758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.241758 (E_RNA) where: Base-Base interactions energy: -19.618 where: short stacking energy: -19.618 Base-Backbone interact. energy: -0.125 local terms energy: -53.499280 where: bonds (distance) C4'-P energy: -9.832 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -11.406 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: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -79.253077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.253077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.253077 (E_RNA) where: Base-Base interactions energy: -28.505 where: short stacking energy: -28.505 Base-Backbone interact. energy: -0.222 local terms energy: -50.526359 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -9.615 flat angles P-C4'-P energy: -6.533 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: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -123.523391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.523391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.523391 (E_RNA) where: Base-Base interactions energy: -49.896 where: short stacking energy: -49.896 Base-Backbone interact. energy: 0.785 local terms energy: -74.412644 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -10.298 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -17.092 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: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -106.215490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.215490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.215490 (E_RNA) where: Base-Base interactions energy: -48.383 where: short stacking energy: -48.383 Base-Backbone interact. energy: -0.074 local terms energy: -57.758872 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -10.840 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: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -104.342497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.342497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.342497 (E_RNA) where: Base-Base interactions energy: -44.974 where: short stacking energy: -44.974 Base-Backbone interact. energy: -0.002 local terms energy: -59.366395 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -10.954 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -8.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -110.691730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.691730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.691730 (E_RNA) where: Base-Base interactions energy: -45.846 where: short stacking energy: -45.075 Base-Backbone interact. energy: -0.092 local terms energy: -64.753503 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -10.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -93.317310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.317310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.317310 (E_RNA) where: Base-Base interactions energy: -30.498 where: short stacking energy: -26.213 Base-Backbone interact. energy: -0.054 local terms energy: -62.764776 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -11.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -86.958369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.958369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.958369 (E_RNA) where: Base-Base interactions energy: -32.654 where: short stacking energy: -32.654 Base-Backbone interact. energy: 0.199 local terms energy: -54.503804 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -72.928969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.928969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.928969 (E_RNA) where: Base-Base interactions energy: -21.988 where: short stacking energy: -19.354 Base-Backbone interact. energy: -0.166 local terms energy: -50.774528 where: bonds (distance) C4'-P energy: -11.314 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -11.687 flat angles P-C4'-P energy: -10.505 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: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -79.017603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.017603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.017603 (E_RNA) where: Base-Base interactions energy: -31.640 where: short stacking energy: -31.582 Base-Backbone interact. energy: -0.042 local terms energy: -47.335088 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -11.605 flat angles P-C4'-P energy: -5.663 tors. eta vs tors. theta energy: -4.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -77.600240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.600240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.600240 (E_RNA) where: Base-Base interactions energy: -29.791 where: short stacking energy: -29.791 Base-Backbone interact. energy: -0.075 local terms energy: -47.734699 where: bonds (distance) C4'-P energy: -9.033 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -11.048 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -4.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -68.082604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.082604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.082604 (E_RNA) where: Base-Base interactions energy: -26.836 where: short stacking energy: -26.836 Base-Backbone interact. energy: -0.003 local terms energy: -41.244390 where: bonds (distance) C4'-P energy: -10.602 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -11.221 flat angles P-C4'-P energy: -3.319 tors. eta vs tors. theta energy: -3.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -123.139405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.139405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.139405 (E_RNA) where: Base-Base interactions energy: -56.505 where: short stacking energy: -48.207 Base-Backbone interact. energy: -0.656 local terms energy: -65.978375 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -11.758 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -13.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -121.194546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.194546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.194546 (E_RNA) where: Base-Base interactions energy: -52.989 where: short stacking energy: -52.989 Base-Backbone interact. energy: -0.027 local terms energy: -68.178405 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -106.901051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.901051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.901051 (E_RNA) where: Base-Base interactions energy: -43.013 where: short stacking energy: -43.013 Base-Backbone interact. energy: -0.034 local terms energy: -63.854462 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -11.517 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -102.148107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.148107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.148107 (E_RNA) where: Base-Base interactions energy: -41.136 where: short stacking energy: -40.035 Base-Backbone interact. energy: 0.108 local terms energy: -61.119912 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -7.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -106.903651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.903651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.903651 (E_RNA) where: Base-Base interactions energy: -43.011 where: short stacking energy: -43.011 Base-Backbone interact. energy: -0.011 local terms energy: -63.882145 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -9.079 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: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -93.160809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.160809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.160809 (E_RNA) where: Base-Base interactions energy: -34.343 where: short stacking energy: -34.343 Base-Backbone interact. energy: -0.036 local terms energy: -58.782708 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -7.234 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: 343 Temperature: 1.200000 Total energy: -80.758214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.758214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.758214 (E_RNA) where: Base-Base interactions energy: -27.975 where: short stacking energy: -27.975 Base-Backbone interact. energy: -0.164 local terms energy: -52.619229 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -6.039 tors. eta vs tors. theta energy: -4.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -81.514079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.514079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.514079 (E_RNA) where: Base-Base interactions energy: -29.520 where: short stacking energy: -29.520 Base-Backbone interact. energy: -0.089 local terms energy: -51.905068 where: bonds (distance) C4'-P energy: -8.676 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -5.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -77.791536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.791536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.791536 (E_RNA) where: Base-Base interactions energy: -21.730 where: short stacking energy: -21.730 Base-Backbone interact. energy: -0.271 local terms energy: -55.789754 where: bonds (distance) C4'-P energy: -9.893 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -10.046 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: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -71.971627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.971627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.971627 (E_RNA) where: Base-Base interactions energy: -27.749 where: short stacking energy: -20.287 Base-Backbone interact. energy: -0.062 local terms energy: -44.160736 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -10.332 flat angles C4'-P-C4' energy: -9.795 flat angles P-C4'-P energy: -10.198 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: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -119.818106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.818106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.818106 (E_RNA) where: Base-Base interactions energy: -47.781 where: short stacking energy: -47.781 Base-Backbone interact. energy: -0.002 local terms energy: -72.035358 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -16.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -113.001508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.001508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.001508 (E_RNA) where: Base-Base interactions energy: -50.276 where: short stacking energy: -42.759 Base-Backbone interact. energy: -0.127 local terms energy: -62.598398 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -10.594 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -14.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -118.380698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.380698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.380698 (E_RNA) where: Base-Base interactions energy: -54.327 where: short stacking energy: -54.327 Base-Backbone interact. energy: -0.090 local terms energy: -63.964283 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -11.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -109.925331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.925331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.925331 (E_RNA) where: Base-Base interactions energy: -53.103 where: short stacking energy: -45.544 Base-Backbone interact. energy: -0.028 local terms energy: -56.794176 where: bonds (distance) C4'-P energy: -10.900 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -9.203 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -11.748 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: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -96.528363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.528363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.528363 (E_RNA) where: Base-Base interactions energy: -43.175 where: short stacking energy: -34.448 Base-Backbone interact. energy: -0.007 local terms energy: -53.346308 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -3.417 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: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -90.308812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.308812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.308812 (E_RNA) where: Base-Base interactions energy: -31.867 where: short stacking energy: -31.867 Base-Backbone interact. energy: -0.030 local terms energy: -58.412053 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -12.368 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -88.854142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.854142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.854142 (E_RNA) where: Base-Base interactions energy: -38.587 where: short stacking energy: -38.587 Base-Backbone interact. energy: -0.002 local terms energy: -50.264600 where: bonds (distance) C4'-P energy: -9.222 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -2.588 tors. eta vs tors. theta energy: -10.473 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: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -77.743423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.743423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.743423 (E_RNA) where: Base-Base interactions energy: -34.108 where: short stacking energy: -28.962 Base-Backbone interact. energy: -0.211 local terms energy: -43.424736 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -10.883 flat angles C4'-P-C4' energy: -10.511 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -3.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -67.559060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.559060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.559060 (E_RNA) where: Base-Base interactions energy: -26.317 where: short stacking energy: -26.317 Base-Backbone interact. energy: -0.064 local terms energy: -41.178036 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -8.332 flat angles C4'-P-C4' energy: -12.297 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: -1.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -65.479050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.479050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.479050 (E_RNA) where: Base-Base interactions energy: -17.695 where: short stacking energy: -17.695 Base-Backbone interact. energy: 0.260 local terms energy: -48.044546 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -6.422 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -140.791266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.791266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.791266 (E_RNA) where: Base-Base interactions energy: -67.758 where: short stacking energy: -67.758 Base-Backbone interact. energy: -0.000 local terms energy: -73.032618 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -134.073471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.073471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.073471 (E_RNA) where: Base-Base interactions energy: -62.049 where: short stacking energy: -62.049 Base-Backbone interact. energy: -0.032 local terms energy: -71.991958 where: bonds (distance) C4'-P energy: -10.147 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -109.032465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.032465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.032465 (E_RNA) where: Base-Base interactions energy: -48.521 where: short stacking energy: -40.444 Base-Backbone interact. energy: -0.428 local terms energy: -60.083429 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -107.809167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.809167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.809167 (E_RNA) where: Base-Base interactions energy: -36.762 where: short stacking energy: -36.762 Base-Backbone interact. energy: -0.010 local terms energy: -71.037007 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -14.259 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: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -103.868093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.868093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.868093 (E_RNA) where: Base-Base interactions energy: -41.369 where: short stacking energy: -41.369 Base-Backbone interact. energy: -0.079 local terms energy: -62.420342 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -11.690 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -13.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -88.230598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.230598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.230598 (E_RNA) where: Base-Base interactions energy: -31.568 where: short stacking energy: -31.568 Base-Backbone interact. energy: -0.078 local terms energy: -56.584547 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -12.132 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -9.908 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: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -82.866910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.866910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.866910 (E_RNA) where: Base-Base interactions energy: -32.483 where: short stacking energy: -32.483 Base-Backbone interact. energy: -0.003 local terms energy: -50.381157 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -9.406 flat angles P-C4'-P energy: -7.108 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: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -75.580326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.580326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.580326 (E_RNA) where: Base-Base interactions energy: -25.963 where: short stacking energy: -25.963 Base-Backbone interact. energy: -0.177 local terms energy: -49.439971 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -10.936 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -5.338 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: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -76.353105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.353105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.353105 (E_RNA) where: Base-Base interactions energy: -22.417 where: short stacking energy: -22.417 Base-Backbone interact. energy: -0.024 local terms energy: -53.912534 where: bonds (distance) C4'-P energy: -11.265 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -7.382 flat angles P-C4'-P energy: -12.221 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: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -68.374175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.374175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.374175 (E_RNA) where: Base-Base interactions energy: -17.650 where: short stacking energy: -17.650 Base-Backbone interact. energy: -0.039 local terms energy: -50.685262 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -2.956 tors. eta vs tors. theta energy: -5.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -134.769346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.769346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.769346 (E_RNA) where: Base-Base interactions energy: -60.855 where: short stacking energy: -60.855 Base-Backbone interact. energy: -0.001 local terms energy: -73.913214 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -20.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -123.012255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.012255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.012255 (E_RNA) where: Base-Base interactions energy: -51.162 where: short stacking energy: -51.162 Base-Backbone interact. energy: -0.000 local terms energy: -71.850669 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -16.841 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: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -113.042491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.042491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.042491 (E_RNA) where: Base-Base interactions energy: -50.546 where: short stacking energy: -50.546 Base-Backbone interact. energy: -0.000 local terms energy: -62.496018 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -9.757 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: 346 Temperature: 1.050000 Total energy: -111.058960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.058960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.058960 (E_RNA) where: Base-Base interactions energy: -47.051 where: short stacking energy: -46.625 Base-Backbone interact. energy: -0.157 local terms energy: -63.851011 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -11.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -89.421196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.421196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.421196 (E_RNA) where: Base-Base interactions energy: -34.117 where: short stacking energy: -29.287 Base-Backbone interact. energy: -0.047 local terms energy: -55.257433 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -5.805 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: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -88.779970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.779970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.779970 (E_RNA) where: Base-Base interactions energy: -31.237 where: short stacking energy: -31.237 Base-Backbone interact. energy: -0.008 local terms energy: -57.534604 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -12.324 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -5.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -82.378094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.378094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.378094 (E_RNA) where: Base-Base interactions energy: -32.650 where: short stacking energy: -24.413 Base-Backbone interact. energy: -0.004 local terms energy: -49.724243 where: bonds (distance) C4'-P energy: -10.673 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -7.715 flat angles P-C4'-P energy: -9.199 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: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -69.595706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.595706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.595706 (E_RNA) where: Base-Base interactions energy: -24.613 where: short stacking energy: -22.677 Base-Backbone interact. energy: -1.230 local terms energy: -43.752613 where: bonds (distance) C4'-P energy: -10.216 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -11.283 flat angles P-C4'-P energy: -9.931 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: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -68.811203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.811203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.811203 (E_RNA) where: Base-Base interactions energy: -20.180 where: short stacking energy: -18.181 Base-Backbone interact. energy: -0.293 local terms energy: -48.338172 where: bonds (distance) C4'-P energy: -11.563 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -9.331 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -0.994 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: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -72.313267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.313267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.313267 (E_RNA) where: Base-Base interactions energy: -28.140 where: short stacking energy: -28.140 Base-Backbone interact. energy: -0.059 local terms energy: -44.114194 where: bonds (distance) C4'-P energy: -10.291 bonds (distance) P-C4' energy: -11.554 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -2.277 tors. eta vs tors. theta energy: -6.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -118.194467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.194467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.194467 (E_RNA) where: Base-Base interactions energy: -52.152 where: short stacking energy: -52.152 Base-Backbone interact. energy: -0.009 local terms energy: -66.033769 where: bonds (distance) C4'-P energy: -12.121 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -18.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -113.222800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.222800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.222800 (E_RNA) where: Base-Base interactions energy: -48.157 where: short stacking energy: -48.157 Base-Backbone interact. energy: -0.026 local terms energy: -65.039869 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -13.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -103.557299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.557299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.557299 (E_RNA) where: Base-Base interactions energy: -39.607 where: short stacking energy: -39.607 Base-Backbone interact. energy: -0.028 local terms energy: -63.922329 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -11.857 flat angles P-C4'-P energy: -5.323 tors. eta vs tors. theta energy: -14.043 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: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -106.443728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.443728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.443728 (E_RNA) where: Base-Base interactions energy: -43.250 where: short stacking energy: -43.250 Base-Backbone interact. energy: 1.465 local terms energy: -64.658458 where: bonds (distance) C4'-P energy: -9.557 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -11.829 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: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -96.210285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.210285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.210285 (E_RNA) where: Base-Base interactions energy: -37.310 where: short stacking energy: -37.310 Base-Backbone interact. energy: 0.402 local terms energy: -59.301353 where: bonds (distance) C4'-P energy: -9.492 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -6.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -95.765969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.765969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.765969 (E_RNA) where: Base-Base interactions energy: -37.839 where: short stacking energy: -36.228 Base-Backbone interact. energy: -0.276 local terms energy: -57.650471 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -81.473257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.473257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.473257 (E_RNA) where: Base-Base interactions energy: -26.482 where: short stacking energy: -26.185 Base-Backbone interact. energy: 0.503 local terms energy: -55.495000 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -10.262 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -1.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -78.083841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.083841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.083841 (E_RNA) where: Base-Base interactions energy: -27.293 where: short stacking energy: -27.293 Base-Backbone interact. energy: -0.224 local terms energy: -50.566375 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -9.911 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -3.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -69.633162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.633162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.633162 (E_RNA) where: Base-Base interactions energy: -19.017 where: short stacking energy: -19.017 Base-Backbone interact. energy: -0.067 local terms energy: -50.550016 where: bonds (distance) C4'-P energy: -9.269 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -5.233 tors. eta vs tors. theta energy: -6.240 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: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -62.787530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.787530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.787530 (E_RNA) where: Base-Base interactions energy: -21.543 where: short stacking energy: -21.373 Base-Backbone interact. energy: -0.222 local terms energy: -41.023160 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: 4.315 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: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -124.107157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.107157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.107157 (E_RNA) where: Base-Base interactions energy: -54.355 where: short stacking energy: -54.355 Base-Backbone interact. energy: -0.093 local terms energy: -69.659465 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -12.494 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: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -108.601858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.601858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.601858 (E_RNA) where: Base-Base interactions energy: -45.651 where: short stacking energy: -39.719 Base-Backbone interact. energy: -0.266 local terms energy: -62.684472 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -11.770 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -9.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -103.426031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.426031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.426031 (E_RNA) where: Base-Base interactions energy: -47.579 where: short stacking energy: -47.579 Base-Backbone interact. energy: -0.105 local terms energy: -55.742095 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -8.455 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -6.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -112.940402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.940402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.940402 (E_RNA) where: Base-Base interactions energy: -47.704 where: short stacking energy: -47.704 Base-Backbone interact. energy: -0.000 local terms energy: -65.236574 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -4.750 tors. eta vs tors. theta energy: -13.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -103.567262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.567262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.567262 (E_RNA) where: Base-Base interactions energy: -38.710 where: short stacking energy: -38.710 Base-Backbone interact. energy: -0.147 local terms energy: -64.710230 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -7.279 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: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -91.514624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.514624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.514624 (E_RNA) where: Base-Base interactions energy: -45.935 where: short stacking energy: -30.674 Base-Backbone interact. energy: -0.054 local terms energy: -45.524899 where: bonds (distance) C4'-P energy: -10.892 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -10.589 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -2.583 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: 348 Temperature: 1.200000 Total energy: -83.561573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.561573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.561573 (E_RNA) where: Base-Base interactions energy: -24.396 where: short stacking energy: -24.396 Base-Backbone interact. energy: -0.167 local terms energy: -58.998501 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -3.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -82.038663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.038663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.038663 (E_RNA) where: Base-Base interactions energy: -22.913 where: short stacking energy: -22.900 Base-Backbone interact. energy: -0.128 local terms energy: -58.998147 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -69.228514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.228514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.228514 (E_RNA) where: Base-Base interactions energy: -21.714 where: short stacking energy: -21.714 Base-Backbone interact. energy: 0.536 local terms energy: -48.050550 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -66.353030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.353030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.353030 (E_RNA) where: Base-Base interactions energy: -17.897 where: short stacking energy: -17.184 Base-Backbone interact. energy: -0.030 local terms energy: -48.425879 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -9.212 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -117.418031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.418031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.418031 (E_RNA) where: Base-Base interactions energy: -45.411 where: short stacking energy: -45.411 Base-Backbone interact. energy: -0.643 local terms energy: -71.364212 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -14.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -116.092155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.092155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.092155 (E_RNA) where: Base-Base interactions energy: -47.896 where: short stacking energy: -47.896 Base-Backbone interact. energy: -0.208 local terms energy: -67.988523 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -12.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -117.113770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.113770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.113770 (E_RNA) where: Base-Base interactions energy: -51.035 where: short stacking energy: -51.035 Base-Backbone interact. energy: -0.031 local terms energy: -66.048260 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -15.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -87.659960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.659960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.659960 (E_RNA) where: Base-Base interactions energy: -32.188 where: short stacking energy: -31.352 Base-Backbone interact. energy: -0.368 local terms energy: -55.104224 where: bonds (distance) C4'-P energy: -9.459 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: -4.819 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: 349 Temperature: 1.100000 Total energy: -102.568532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.568532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.568532 (E_RNA) where: Base-Base interactions energy: -43.185 where: short stacking energy: -43.185 Base-Backbone interact. energy: -0.225 local terms energy: -59.158437 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -8.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -83.183268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.183268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.183268 (E_RNA) where: Base-Base interactions energy: -32.412 where: short stacking energy: -32.551 Base-Backbone interact. energy: -0.011 local terms energy: -50.760289 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -12.220 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -12.031 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: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -99.278935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.278935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.278935 (E_RNA) where: Base-Base interactions energy: -43.517 where: short stacking energy: -43.517 Base-Backbone interact. energy: -0.012 local terms energy: -55.749494 where: bonds (distance) C4'-P energy: -10.327 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -10.035 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -10.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -77.474740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.474740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.474740 (E_RNA) where: Base-Base interactions energy: -27.596 where: short stacking energy: -27.596 Base-Backbone interact. energy: -0.023 local terms energy: -49.855878 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -10.331 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -5.108 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: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -62.121460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.121460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.121460 (E_RNA) where: Base-Base interactions energy: -19.176 where: short stacking energy: -17.432 Base-Backbone interact. energy: -0.227 local terms energy: -42.718560 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -9.490 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -1.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -72.441947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.441947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.441947 (E_RNA) where: Base-Base interactions energy: -17.654 where: short stacking energy: -17.654 Base-Backbone interact. energy: -0.028 local terms energy: -54.759727 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -0.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -120.200201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.200201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.200201 (E_RNA) where: Base-Base interactions energy: -48.819 where: short stacking energy: -49.419 Base-Backbone interact. energy: -0.509 local terms energy: -70.872822 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -16.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -108.676872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.676872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.676872 (E_RNA) where: Base-Base interactions energy: -45.128 where: short stacking energy: -44.039 Base-Backbone interact. energy: -0.800 local terms energy: -62.748205 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -12.996 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: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -111.378077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.378077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.378077 (E_RNA) where: Base-Base interactions energy: -47.614 where: short stacking energy: -41.700 Base-Backbone interact. energy: -0.145 local terms energy: -63.619724 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -5.800 tors. eta vs tors. theta energy: -12.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -91.270287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.270287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.270287 (E_RNA) where: Base-Base interactions energy: -32.980 where: short stacking energy: -32.980 Base-Backbone interact. energy: -0.665 local terms energy: -57.625079 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -7.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -94.907662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.907662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.907662 (E_RNA) where: Base-Base interactions energy: -35.726 where: short stacking energy: -35.726 Base-Backbone interact. energy: -0.061 local terms energy: -59.120968 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -11.387 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -8.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -92.629575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.629575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.629575 (E_RNA) where: Base-Base interactions energy: -35.056 where: short stacking energy: -35.056 Base-Backbone interact. energy: -0.043 local terms energy: -57.531149 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -9.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -81.209879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.209879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.209879 (E_RNA) where: Base-Base interactions energy: -25.972 where: short stacking energy: -24.064 Base-Backbone interact. energy: -0.070 local terms energy: -55.167912 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -7.385 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: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -76.724271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.724271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.724271 (E_RNA) where: Base-Base interactions energy: -23.788 where: short stacking energy: -23.788 Base-Backbone interact. energy: -0.150 local terms energy: -52.786258 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -12.227 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -4.825 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: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -72.425898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.425898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.425898 (E_RNA) where: Base-Base interactions energy: -29.392 where: short stacking energy: -29.392 Base-Backbone interact. energy: -0.009 local terms energy: -43.024782 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -12.485 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -4.180 tors. eta vs tors. theta energy: -1.452 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: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -67.149404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.149404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.149404 (E_RNA) where: Base-Base interactions energy: -22.288 where: short stacking energy: -22.288 Base-Backbone interact. energy: -0.141 local terms energy: -44.720122 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -8.854 flat angles C4'-P-C4' energy: -11.336 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -111.445226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.445226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.445226 (E_RNA) where: Base-Base interactions energy: -43.628 where: short stacking energy: -43.623 Base-Backbone interact. energy: -0.040 local terms energy: -67.776667 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -10.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -127.530977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.530977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.530977 (E_RNA) where: Base-Base interactions energy: -61.291 where: short stacking energy: -49.426 Base-Backbone interact. energy: -0.016 local terms energy: -66.223402 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -5.428 tors. eta vs tors. theta energy: -14.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -102.214488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.214488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.214488 (E_RNA) where: Base-Base interactions energy: -38.232 where: short stacking energy: -38.232 Base-Backbone interact. energy: -0.135 local terms energy: -63.846893 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -10.409 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -13.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -90.904536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.904536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.904536 (E_RNA) where: Base-Base interactions energy: -37.326 where: short stacking energy: -37.326 Base-Backbone interact. energy: -0.101 local terms energy: -53.478166 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -10.912 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: -4.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -100.866561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.866561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.866561 (E_RNA) where: Base-Base interactions energy: -41.437 where: short stacking energy: -41.437 Base-Backbone interact. energy: -0.003 local terms energy: -59.426702 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -10.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -85.069947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.069947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.069947 (E_RNA) where: Base-Base interactions energy: -26.550 where: short stacking energy: -26.550 Base-Backbone interact. energy: -0.073 local terms energy: -58.446767 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -11.331 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: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -78.111286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.111286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.111286 (E_RNA) where: Base-Base interactions energy: -29.787 where: short stacking energy: -29.787 Base-Backbone interact. energy: -0.140 local terms energy: -48.184677 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -12.345 flat angles C4'-P-C4' energy: -7.967 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -84.859228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.859228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.859228 (E_RNA) where: Base-Base interactions energy: -32.000 where: short stacking energy: -30.127 Base-Backbone interact. energy: -0.132 local terms energy: -52.726556 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -11.572 flat angles P-C4'-P energy: -8.254 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: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -75.464988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.464988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.464988 (E_RNA) where: Base-Base interactions energy: -22.780 where: short stacking energy: -22.780 Base-Backbone interact. energy: -0.101 local terms energy: -52.584664 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -12.053 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -2.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -65.253287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.253287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.253287 (E_RNA) where: Base-Base interactions energy: -19.296 where: short stacking energy: -19.296 Base-Backbone interact. energy: -0.255 local terms energy: -45.702685 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -11.493 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: 1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -119.524371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.524371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.524371 (E_RNA) where: Base-Base interactions energy: -55.410 where: short stacking energy: -42.716 Base-Backbone interact. energy: 0.185 local terms energy: -64.299370 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -12.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -131.071094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.071094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.071094 (E_RNA) where: Base-Base interactions energy: -64.177 where: short stacking energy: -52.698 Base-Backbone interact. energy: -0.101 local terms energy: -66.793330 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -10.783 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -15.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -97.208754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.208754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.208754 (E_RNA) where: Base-Base interactions energy: -38.759 where: short stacking energy: -38.759 Base-Backbone interact. energy: -0.030 local terms energy: -58.419288 where: bonds (distance) C4'-P energy: -9.475 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -9.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -92.565843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.565843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.565843 (E_RNA) where: Base-Base interactions energy: -30.673 where: short stacking energy: -30.673 Base-Backbone interact. energy: -0.138 local terms energy: -61.755036 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -90.227582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.227582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.227582 (E_RNA) where: Base-Base interactions energy: -37.920 where: short stacking energy: -37.920 Base-Backbone interact. energy: -0.013 local terms energy: -52.294816 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -10.805 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -10.622 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: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -86.588063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.588063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.588063 (E_RNA) where: Base-Base interactions energy: -36.074 where: short stacking energy: -36.074 Base-Backbone interact. energy: 0.528 local terms energy: -51.041899 where: bonds (distance) C4'-P energy: -8.804 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -2.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -74.531470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.531470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.531470 (E_RNA) where: Base-Base interactions energy: -17.618 where: short stacking energy: -9.430 Base-Backbone interact. energy: -0.291 local terms energy: -56.621997 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: 0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -76.484765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.484765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.484765 (E_RNA) where: Base-Base interactions energy: -26.459 where: short stacking energy: -26.459 Base-Backbone interact. energy: -0.003 local terms energy: -50.022775 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -11.605 flat angles P-C4'-P energy: -7.338 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: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -78.954527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.954527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.954527 (E_RNA) where: Base-Base interactions energy: -25.548 where: short stacking energy: -25.548 Base-Backbone interact. energy: -0.020 local terms energy: -53.386272 where: bonds (distance) C4'-P energy: -11.044 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -7.610 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: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -79.151331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.151331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.151331 (E_RNA) where: Base-Base interactions energy: -26.072 where: short stacking energy: -24.227 Base-Backbone interact. energy: -0.278 local terms energy: -52.801627 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -11.150 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -3.757 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: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -132.847424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.847424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.847424 (E_RNA) where: Base-Base interactions energy: -64.561 where: short stacking energy: -51.003 Base-Backbone interact. energy: -0.028 local terms energy: -68.257712 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -12.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -126.084265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.084265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.084265 (E_RNA) where: Base-Base interactions energy: -53.158 where: short stacking energy: -52.152 Base-Backbone interact. energy: -0.230 local terms energy: -72.696113 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -16.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -101.911014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.911014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.911014 (E_RNA) where: Base-Base interactions energy: -40.883 where: short stacking energy: -40.883 Base-Backbone interact. energy: -0.005 local terms energy: -61.023080 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -11.699 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -10.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -94.015336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.015336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.015336 (E_RNA) where: Base-Base interactions energy: -35.511 where: short stacking energy: -35.511 Base-Backbone interact. energy: -0.088 local terms energy: -58.415746 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -12.338 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -5.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -96.961293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.961293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.961293 (E_RNA) where: Base-Base interactions energy: -41.225 where: short stacking energy: -41.225 Base-Backbone interact. energy: -0.051 local terms energy: -55.685179 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -10.908 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -10.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -77.378470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.378470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.378470 (E_RNA) where: Base-Base interactions energy: -24.250 where: short stacking energy: -24.250 Base-Backbone interact. energy: -0.180 local terms energy: -52.948479 where: bonds (distance) C4'-P energy: -11.890 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -9.059 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -85.343648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.343648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.343648 (E_RNA) where: Base-Base interactions energy: -31.220 where: short stacking energy: -31.220 Base-Backbone interact. energy: -0.155 local terms energy: -53.968626 where: bonds (distance) C4'-P energy: -8.657 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -5.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -80.869241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.869241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.869241 (E_RNA) where: Base-Base interactions energy: -35.290 where: short stacking energy: -27.252 Base-Backbone interact. energy: 2.220 local terms energy: -47.798717 where: bonds (distance) C4'-P energy: -10.655 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -10.173 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: -4.516 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: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -78.288621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.288621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.288621 (E_RNA) where: Base-Base interactions energy: -29.907 where: short stacking energy: -29.907 Base-Backbone interact. energy: -0.034 local terms energy: -48.347978 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -7.249 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: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -63.918184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.918184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.918184 (E_RNA) where: Base-Base interactions energy: -17.251 where: short stacking energy: -16.384 Base-Backbone interact. energy: -0.314 local terms energy: -46.352998 where: bonds (distance) C4'-P energy: -10.342 bonds (distance) P-C4' energy: -11.092 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -1.276 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: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -146.625554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.625554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.625554 (E_RNA) where: Base-Base interactions energy: -69.927 where: short stacking energy: -59.734 Base-Backbone interact. energy: -0.106 local terms energy: -76.592810 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -19.533 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: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -101.602517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.602517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.602517 (E_RNA) where: Base-Base interactions energy: -40.473 where: short stacking energy: -36.738 Base-Backbone interact. energy: -0.799 local terms energy: -60.330073 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -7.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -105.826218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.826218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.826218 (E_RNA) where: Base-Base interactions energy: -44.380 where: short stacking energy: -44.380 Base-Backbone interact. energy: -0.145 local terms energy: -61.300638 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -10.933 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -10.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -101.800496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.800496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.800496 (E_RNA) where: Base-Base interactions energy: -46.808 where: short stacking energy: -46.808 Base-Backbone interact. energy: -0.198 local terms energy: -54.794630 where: bonds (distance) C4'-P energy: -7.423 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -10.930 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -11.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -101.632215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.632215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.632215 (E_RNA) where: Base-Base interactions energy: -40.908 where: short stacking energy: -40.180 Base-Backbone interact. energy: -0.021 local terms energy: -60.702742 where: bonds (distance) C4'-P energy: -9.629 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -9.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -77.119352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.119352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.119352 (E_RNA) where: Base-Base interactions energy: -29.608 where: short stacking energy: -29.808 Base-Backbone interact. energy: -0.082 local terms energy: -47.428649 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -12.104 flat angles P-C4'-P energy: -1.768 tors. eta vs tors. theta energy: -2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -83.523628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.523628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.523628 (E_RNA) where: Base-Base interactions energy: -28.553 where: short stacking energy: -28.553 Base-Backbone interact. energy: -0.076 local terms energy: -54.894928 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -5.052 tors. eta vs tors. theta energy: -4.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -93.833025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.833025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.833025 (E_RNA) where: Base-Base interactions energy: -40.717 where: short stacking energy: -38.461 Base-Backbone interact. energy: 0.679 local terms energy: -53.794781 where: bonds (distance) C4'-P energy: -10.329 bonds (distance) P-C4' energy: -9.820 flat angles C4'-P-C4' energy: -10.000 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -12.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -75.044296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.044296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.044296 (E_RNA) where: Base-Base interactions energy: -22.328 where: short stacking energy: -19.757 Base-Backbone interact. energy: -0.152 local terms energy: -52.564389 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -1.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -88.933603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.933603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.933603 (E_RNA) where: Base-Base interactions energy: -30.467 where: short stacking energy: -30.467 Base-Backbone interact. energy: -0.026 local terms energy: -58.440648 where: bonds (distance) C4'-P energy: -10.336 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -127.268250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.268250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.268250 (E_RNA) where: Base-Base interactions energy: -60.543 where: short stacking energy: -60.543 Base-Backbone interact. energy: -0.003 local terms energy: -66.722672 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -12.976 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: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -121.551485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.551485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.551485 (E_RNA) where: Base-Base interactions energy: -57.376 where: short stacking energy: -57.376 Base-Backbone interact. energy: -0.012 local terms energy: -64.164067 where: bonds (distance) C4'-P energy: -11.011 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -3.143 tors. eta vs tors. theta energy: -18.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -105.968815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.968815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.968815 (E_RNA) where: Base-Base interactions energy: -44.433 where: short stacking energy: -44.433 Base-Backbone interact. energy: -0.021 local terms energy: -61.513933 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -11.244 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -10.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -95.963376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.963376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.963376 (E_RNA) where: Base-Base interactions energy: -37.816 where: short stacking energy: -35.675 Base-Backbone interact. energy: 0.060 local terms energy: -58.207527 where: bonds (distance) C4'-P energy: -10.030 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -8.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -101.954500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.954500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.954500 (E_RNA) where: Base-Base interactions energy: -44.220 where: short stacking energy: -40.676 Base-Backbone interact. energy: -0.042 local terms energy: -57.693097 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -11.739 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -9.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -95.696418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.696418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.696418 (E_RNA) where: Base-Base interactions energy: -36.837 where: short stacking energy: -36.837 Base-Backbone interact. energy: -0.007 local terms energy: -58.852206 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -8.465 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -9.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -81.200625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.200625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.200625 (E_RNA) where: Base-Base interactions energy: -30.822 where: short stacking energy: -30.822 Base-Backbone interact. energy: -0.047 local terms energy: -50.331171 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -10.756 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -5.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -80.455775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.455775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.455775 (E_RNA) where: Base-Base interactions energy: -34.594 where: short stacking energy: -29.907 Base-Backbone interact. energy: -0.055 local terms energy: -45.806623 where: bonds (distance) C4'-P energy: -9.344 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -8.664 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: -4.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -86.528032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.528032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.528032 (E_RNA) where: Base-Base interactions energy: -38.200 where: short stacking energy: -37.489 Base-Backbone interact. energy: -0.006 local terms energy: -48.322360 where: bonds (distance) C4'-P energy: -8.308 bonds (distance) P-C4' energy: -9.794 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -9.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -72.494670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.494670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.494670 (E_RNA) where: Base-Base interactions energy: -30.153 where: short stacking energy: -20.284 Base-Backbone interact. energy: -0.292 local terms energy: -42.049819 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -8.933 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -129.269502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.269502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.269502 (E_RNA) where: Base-Base interactions energy: -60.364 where: short stacking energy: -51.770 Base-Backbone interact. energy: 1.016 local terms energy: -69.920970 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -11.888 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -110.378078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.378078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.378078 (E_RNA) where: Base-Base interactions energy: -49.426 where: short stacking energy: -40.874 Base-Backbone interact. energy: -0.161 local terms energy: -60.791287 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -7.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -104.582869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.582869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.582869 (E_RNA) where: Base-Base interactions energy: -43.501 where: short stacking energy: -43.501 Base-Backbone interact. energy: -0.022 local terms energy: -61.059574 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -10.481 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: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -103.324074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.324074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.324074 (E_RNA) where: Base-Base interactions energy: -38.157 where: short stacking energy: -29.539 Base-Backbone interact. energy: -0.111 local terms energy: -65.056232 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -12.547 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: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -95.507108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.507108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.507108 (E_RNA) where: Base-Base interactions energy: -43.101 where: short stacking energy: -43.101 Base-Backbone interact. energy: -0.079 local terms energy: -52.326786 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -11.221 flat angles P-C4'-P energy: -4.431 tors. eta vs tors. theta energy: -10.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -89.028745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.028745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.028745 (E_RNA) where: Base-Base interactions energy: -34.047 where: short stacking energy: -34.047 Base-Backbone interact. energy: -0.104 local terms energy: -54.878120 where: bonds (distance) C4'-P energy: -9.102 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -12.315 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -8.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -80.131507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.131507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.131507 (E_RNA) where: Base-Base interactions energy: -26.167 where: short stacking energy: -26.167 Base-Backbone interact. energy: -0.342 local terms energy: -53.622809 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -8.999 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -5.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -73.186104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.186104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.186104 (E_RNA) where: Base-Base interactions energy: -20.844 where: short stacking energy: -20.830 Base-Backbone interact. energy: -0.328 local terms energy: -52.013258 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -4.961 tors. eta vs tors. theta energy: -4.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -78.913477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.913477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.913477 (E_RNA) where: Base-Base interactions energy: -26.231 where: short stacking energy: -25.860 Base-Backbone interact. energy: -0.080 local terms energy: -52.602875 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -9.961 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -9.823 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: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -77.161016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.161016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.161016 (E_RNA) where: Base-Base interactions energy: -29.502 where: short stacking energy: -29.502 Base-Backbone interact. energy: -0.116 local terms energy: -47.542746 where: bonds (distance) C4'-P energy: -11.749 bonds (distance) P-C4' energy: -12.352 flat angles C4'-P-C4' energy: -8.276 flat angles P-C4'-P energy: -5.145 tors. eta vs tors. theta energy: -10.021 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: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -120.503738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.503738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.503738 (E_RNA) where: Base-Base interactions energy: -60.243 where: short stacking energy: -44.889 Base-Backbone interact. energy: -0.158 local terms energy: -60.102460 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -7.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -110.525548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.525548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.525548 (E_RNA) where: Base-Base interactions energy: -42.958 where: short stacking energy: -42.958 Base-Backbone interact. energy: -0.223 local terms energy: -67.343833 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -11.740 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: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -89.420523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.420523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.420523 (E_RNA) where: Base-Base interactions energy: -39.581 where: short stacking energy: -34.946 Base-Backbone interact. energy: 0.111 local terms energy: -49.950699 where: bonds (distance) C4'-P energy: -9.645 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -6.041 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: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -91.447114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.447114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.447114 (E_RNA) where: Base-Base interactions energy: -31.940 where: short stacking energy: -31.940 Base-Backbone interact. energy: 1.532 local terms energy: -61.038896 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -6.513 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: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -105.173851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.173851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.173851 (E_RNA) where: Base-Base interactions energy: -45.437 where: short stacking energy: -39.517 Base-Backbone interact. energy: -0.071 local terms energy: -59.665785 where: bonds (distance) C4'-P energy: -10.630 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -11.184 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -12.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -92.313956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.313956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.313956 (E_RNA) where: Base-Base interactions energy: -33.013 where: short stacking energy: -33.007 Base-Backbone interact. energy: -0.157 local terms energy: -59.143442 where: bonds (distance) C4'-P energy: -9.791 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -9.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -92.437833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.437833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.437833 (E_RNA) where: Base-Base interactions energy: -34.734 where: short stacking energy: -34.734 Base-Backbone interact. energy: -0.410 local terms energy: -57.293509 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -11.645 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -6.256 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: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -89.207256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.207256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.207256 (E_RNA) where: Base-Base interactions energy: -29.752 where: short stacking energy: -28.563 Base-Backbone interact. energy: -0.046 local terms energy: -59.408622 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -10.784 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -8.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -77.642438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.642438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.642438 (E_RNA) where: Base-Base interactions energy: -24.883 where: short stacking energy: -24.883 Base-Backbone interact. energy: -0.169 local terms energy: -52.589770 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -9.834 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -5.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -69.037678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.037678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.037678 (E_RNA) where: Base-Base interactions energy: -16.030 where: short stacking energy: -16.430 Base-Backbone interact. energy: 0.759 local terms energy: -53.766644 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: 0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -127.423075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.423075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.423075 (E_RNA) where: Base-Base interactions energy: -57.136 where: short stacking energy: -57.136 Base-Backbone interact. energy: 0.581 local terms energy: -70.868729 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -14.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -111.540849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.540849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.540849 (E_RNA) where: Base-Base interactions energy: -38.608 where: short stacking energy: -38.608 Base-Backbone interact. energy: -0.228 local terms energy: -72.705282 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -16.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -103.408726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.408726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.408726 (E_RNA) where: Base-Base interactions energy: -43.533 where: short stacking energy: -43.533 Base-Backbone interact. energy: 0.482 local terms energy: -60.357146 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -11.115 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -7.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -97.972120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.972120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.972120 (E_RNA) where: Base-Base interactions energy: -38.647 where: short stacking energy: -38.580 Base-Backbone interact. energy: -0.099 local terms energy: -59.226108 where: bonds (distance) C4'-P energy: -6.179 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -9.593 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: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -102.057635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.057635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.057635 (E_RNA) where: Base-Base interactions energy: -44.876 where: short stacking energy: -41.404 Base-Backbone interact. energy: -0.102 local terms energy: -57.080161 where: bonds (distance) C4'-P energy: -11.235 bonds (distance) P-C4' energy: -13.664 flat angles C4'-P-C4' energy: -12.353 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -88.976909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.976909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.976909 (E_RNA) where: Base-Base interactions energy: -36.335 where: short stacking energy: -26.638 Base-Backbone interact. energy: -0.149 local terms energy: -52.492887 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -11.258 flat angles P-C4'-P energy: -3.998 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: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -88.902550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.902550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.902550 (E_RNA) where: Base-Base interactions energy: -29.036 where: short stacking energy: -29.036 Base-Backbone interact. energy: -0.015 local terms energy: -59.851090 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -10.251 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: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -79.297926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.297926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.297926 (E_RNA) where: Base-Base interactions energy: -31.008 where: short stacking energy: -31.008 Base-Backbone interact. energy: 0.034 local terms energy: -48.324262 where: bonds (distance) C4'-P energy: -9.216 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -5.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -85.980028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.980028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.980028 (E_RNA) where: Base-Base interactions energy: -31.031 where: short stacking energy: -31.031 Base-Backbone interact. energy: -0.098 local terms energy: -54.850584 where: bonds (distance) C4'-P energy: -10.316 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -8.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -70.521338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.521338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.521338 (E_RNA) where: Base-Base interactions energy: -31.127 where: short stacking energy: -21.594 Base-Backbone interact. energy: -0.129 local terms energy: -39.265579 where: bonds (distance) C4'-P energy: -10.448 bonds (distance) P-C4' energy: -10.030 flat angles C4'-P-C4' energy: -10.215 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: 0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -119.863381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.863381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.863381 (E_RNA) where: Base-Base interactions energy: -44.715 where: short stacking energy: -44.715 Base-Backbone interact. energy: -0.000 local terms energy: -75.148326 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -11.628 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: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -107.137756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.137756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.137756 (E_RNA) where: Base-Base interactions energy: -40.518 where: short stacking energy: -40.518 Base-Backbone interact. energy: -0.035 local terms energy: -66.584767 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -10.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -116.284640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.284640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.284640 (E_RNA) where: Base-Base interactions energy: -52.997 where: short stacking energy: -52.997 Base-Backbone interact. energy: -0.014 local terms energy: -63.273843 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -12.733 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -14.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -94.391498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.391498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.391498 (E_RNA) where: Base-Base interactions energy: -32.873 where: short stacking energy: -32.873 Base-Backbone interact. energy: -0.001 local terms energy: -61.517477 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -12.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -91.737714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.737714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.737714 (E_RNA) where: Base-Base interactions energy: -38.442 where: short stacking energy: -38.442 Base-Backbone interact. energy: -0.007 local terms energy: -53.289147 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -6.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -82.635531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.635531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.635531 (E_RNA) where: Base-Base interactions energy: -28.746 where: short stacking energy: -28.746 Base-Backbone interact. energy: -0.263 local terms energy: -53.626770 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -11.762 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -4.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -83.377653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.377653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.377653 (E_RNA) where: Base-Base interactions energy: -35.369 where: short stacking energy: -31.232 Base-Backbone interact. energy: -0.336 local terms energy: -47.672950 where: bonds (distance) C4'-P energy: -7.538 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -7.512 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: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -78.317725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.317725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.317725 (E_RNA) where: Base-Base interactions energy: -33.490 where: short stacking energy: -27.109 Base-Backbone interact. energy: 0.489 local terms energy: -45.316729 where: bonds (distance) C4'-P energy: -9.520 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -12.460 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -1.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -73.373133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.373133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.373133 (E_RNA) where: Base-Base interactions energy: -27.292 where: short stacking energy: -27.292 Base-Backbone interact. energy: -0.131 local terms energy: -45.950059 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -11.842 flat angles C4'-P-C4' energy: -10.703 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -1.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -70.451461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.451461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.451461 (E_RNA) where: Base-Base interactions energy: -26.802 where: short stacking energy: -22.254 Base-Backbone interact. energy: -0.136 local terms energy: -43.513919 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -10.102 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -5.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -121.035845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.035845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.035845 (E_RNA) where: Base-Base interactions energy: -50.135 where: short stacking energy: -50.135 Base-Backbone interact. energy: -0.049 local terms energy: -70.852273 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -15.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -120.468069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.468069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.468069 (E_RNA) where: Base-Base interactions energy: -50.693 where: short stacking energy: -50.693 Base-Backbone interact. energy: -0.001 local terms energy: -69.773848 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -10.414 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -16.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -120.296646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.296646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.296646 (E_RNA) where: Base-Base interactions energy: -52.897 where: short stacking energy: -52.897 Base-Backbone interact. energy: -0.060 local terms energy: -67.339552 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -15.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -99.606648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.606648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.606648 (E_RNA) where: Base-Base interactions energy: -41.781 where: short stacking energy: -40.709 Base-Backbone interact. energy: -0.027 local terms energy: -57.798384 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -10.723 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -6.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -79.267293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.267293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.267293 (E_RNA) where: Base-Base interactions energy: -26.436 where: short stacking energy: -26.436 Base-Backbone interact. energy: -0.023 local terms energy: -52.808874 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -10.465 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -6.461 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: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -80.336303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.336303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.336303 (E_RNA) where: Base-Base interactions energy: -33.171 where: short stacking energy: -32.603 Base-Backbone interact. energy: -0.294 local terms energy: -46.870821 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -9.308 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -3.893 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: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -81.273262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.273262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.273262 (E_RNA) where: Base-Base interactions energy: -32.064 where: short stacking energy: -25.760 Base-Backbone interact. energy: 0.420 local terms energy: -49.629329 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -12.048 flat angles C4'-P-C4' energy: -9.599 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -3.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -71.162306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.162306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.162306 (E_RNA) where: Base-Base interactions energy: -22.711 where: short stacking energy: -18.570 Base-Backbone interact. energy: -0.142 local terms energy: -48.309329 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -1.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -61.868522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.868522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.868522 (E_RNA) where: Base-Base interactions energy: -20.903 where: short stacking energy: -20.903 Base-Backbone interact. energy: -0.557 local terms energy: -40.407900 where: bonds (distance) C4'-P energy: -6.188 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -4.498 tors. eta vs tors. theta energy: -2.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -72.433035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.433035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.433035 (E_RNA) where: Base-Base interactions energy: -15.376 where: short stacking energy: -10.063 Base-Backbone interact. energy: -0.179 local terms energy: -56.878093 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -130.384736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.384736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.384736 (E_RNA) where: Base-Base interactions energy: -55.792 where: short stacking energy: -55.792 Base-Backbone interact. energy: -0.006 local terms energy: -74.586381 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -18.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -117.840346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.840346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.840346 (E_RNA) where: Base-Base interactions energy: -51.006 where: short stacking energy: -52.206 Base-Backbone interact. energy: -0.068 local terms energy: -66.766399 where: bonds (distance) C4'-P energy: -10.230 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -15.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -108.379390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.379390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.379390 (E_RNA) where: Base-Base interactions energy: -48.235 where: short stacking energy: -48.235 Base-Backbone interact. energy: 0.078 local terms energy: -60.221786 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -12.076 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -9.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -104.914828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.914828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.914828 (E_RNA) where: Base-Base interactions energy: -40.911 where: short stacking energy: -40.911 Base-Backbone interact. energy: 0.012 local terms energy: -64.016096 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -5.587 tors. eta vs tors. theta energy: -10.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -98.436782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.436782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.436782 (E_RNA) where: Base-Base interactions energy: -34.750 where: short stacking energy: -33.455 Base-Backbone interact. energy: -0.129 local terms energy: -63.558189 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -8.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -95.933184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.933184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.933184 (E_RNA) where: Base-Base interactions energy: -31.794 where: short stacking energy: -31.794 Base-Backbone interact. energy: 0.818 local terms energy: -64.957576 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -9.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -83.778446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.778446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.778446 (E_RNA) where: Base-Base interactions energy: -29.419 where: short stacking energy: -29.419 Base-Backbone interact. energy: 1.284 local terms energy: -55.642860 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -2.758 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: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -75.475024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.475024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.475024 (E_RNA) where: Base-Base interactions energy: -23.970 where: short stacking energy: -22.048 Base-Backbone interact. energy: -0.267 local terms energy: -51.237607 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -11.116 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -1.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -73.231540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.231540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.231540 (E_RNA) where: Base-Base interactions energy: -21.810 where: short stacking energy: -21.810 Base-Backbone interact. energy: -0.009 local terms energy: -51.412131 where: bonds (distance) C4'-P energy: -11.571 bonds (distance) P-C4' energy: -11.061 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -73.580370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.580370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.580370 (E_RNA) where: Base-Base interactions energy: -25.254 where: short stacking energy: -25.254 Base-Backbone interact. energy: -0.267 local terms energy: -48.058818 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -11.648 flat angles C4'-P-C4' energy: -10.198 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -2.777 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: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -127.628049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.628049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.628049 (E_RNA) where: Base-Base interactions energy: -54.456 where: short stacking energy: -54.456 Base-Backbone interact. energy: -0.047 local terms energy: -73.124525 where: bonds (distance) C4'-P energy: -11.649 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -123.090681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.090681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.090681 (E_RNA) where: Base-Base interactions energy: -54.358 where: short stacking energy: -54.068 Base-Backbone interact. energy: -0.010 local terms energy: -68.721935 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -12.741 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -13.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -114.122778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.122778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.122778 (E_RNA) where: Base-Base interactions energy: -52.607 where: short stacking energy: -52.607 Base-Backbone interact. energy: 0.331 local terms energy: -61.846521 where: bonds (distance) C4'-P energy: -10.250 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -13.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -95.252179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.252179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.252179 (E_RNA) where: Base-Base interactions energy: -37.202 where: short stacking energy: -37.202 Base-Backbone interact. energy: 1.114 local terms energy: -59.163495 where: bonds (distance) C4'-P energy: -11.351 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -7.042 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: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -106.418186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.418186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.418186 (E_RNA) where: Base-Base interactions energy: -43.479 where: short stacking energy: -43.479 Base-Backbone interact. energy: -0.142 local terms energy: -62.797053 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -91.848756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.848756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.848756 (E_RNA) where: Base-Base interactions energy: -30.014 where: short stacking energy: -30.014 Base-Backbone interact. energy: -0.024 local terms energy: -61.810618 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -9.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -85.930268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.930268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.930268 (E_RNA) where: Base-Base interactions energy: -33.030 where: short stacking energy: -33.030 Base-Backbone interact. energy: -0.073 local terms energy: -52.826530 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -5.815 tors. eta vs tors. theta energy: -8.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -72.831967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.831967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.831967 (E_RNA) where: Base-Base interactions energy: -32.001 where: short stacking energy: -22.156 Base-Backbone interact. energy: -0.119 local terms energy: -40.712451 where: bonds (distance) C4'-P energy: -11.905 bonds (distance) P-C4' energy: -12.104 flat angles C4'-P-C4' energy: -7.154 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -3.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -71.064211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.064211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.064211 (E_RNA) where: Base-Base interactions energy: -22.928 where: short stacking energy: -22.928 Base-Backbone interact. energy: -0.052 local terms energy: -48.083694 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -11.728 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -1.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -74.221871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.221871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.221871 (E_RNA) where: Base-Base interactions energy: -26.120 where: short stacking energy: -26.120 Base-Backbone interact. energy: -0.092 local terms energy: -48.010007 where: bonds (distance) C4'-P energy: -11.047 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -12.535 flat angles P-C4'-P energy: -4.730 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -133.206701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.206701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.206701 (E_RNA) where: Base-Base interactions energy: -58.769 where: short stacking energy: -58.769 Base-Backbone interact. energy: -0.001 local terms energy: -74.436658 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -20.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -117.519835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.519835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.519835 (E_RNA) where: Base-Base interactions energy: -49.863 where: short stacking energy: -49.863 Base-Backbone interact. energy: -0.000 local terms energy: -67.656573 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -8.081 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: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -111.810244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.810244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.810244 (E_RNA) where: Base-Base interactions energy: -46.013 where: short stacking energy: -46.013 Base-Backbone interact. energy: -0.116 local terms energy: -65.682121 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -12.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -89.387730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.387730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.387730 (E_RNA) where: Base-Base interactions energy: -28.961 where: short stacking energy: -28.961 Base-Backbone interact. energy: -0.031 local terms energy: -60.395982 where: bonds (distance) C4'-P energy: -8.382 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -6.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -84.630622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.630622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.630622 (E_RNA) where: Base-Base interactions energy: -32.156 where: short stacking energy: -32.156 Base-Backbone interact. energy: -0.006 local terms energy: -52.468645 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -1.680 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: 363 Temperature: 1.150000 Total energy: -84.498014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.498014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.498014 (E_RNA) where: Base-Base interactions energy: -32.753 where: short stacking energy: -31.885 Base-Backbone interact. energy: 0.100 local terms energy: -51.845651 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -10.705 flat angles P-C4'-P energy: -10.003 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: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -71.476861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.476861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.476861 (E_RNA) where: Base-Base interactions energy: -26.798 where: short stacking energy: -26.798 Base-Backbone interact. energy: -1.230 local terms energy: -43.448023 where: bonds (distance) C4'-P energy: -5.530 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -12.561 flat angles P-C4'-P energy: -8.118 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: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -81.510778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.510778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.510778 (E_RNA) where: Base-Base interactions energy: -25.829 where: short stacking energy: -25.829 Base-Backbone interact. energy: -0.202 local terms energy: -55.479988 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -5.410 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: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -71.597774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.597774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.597774 (E_RNA) where: Base-Base interactions energy: -19.660 where: short stacking energy: -19.660 Base-Backbone interact. energy: -0.307 local terms energy: -51.630539 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -13.026 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -7.187 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: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -61.179387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.179387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.179387 (E_RNA) where: Base-Base interactions energy: -14.690 where: short stacking energy: -14.790 Base-Backbone interact. energy: -0.149 local terms energy: -46.340980 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -10.941 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: 3.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -134.459794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.459794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.459794 (E_RNA) where: Base-Base interactions energy: -60.504 where: short stacking energy: -60.504 Base-Backbone interact. energy: -0.005 local terms energy: -73.950138 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -12.151 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: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -123.336342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.336342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.336342 (E_RNA) where: Base-Base interactions energy: -54.669 where: short stacking energy: -54.669 Base-Backbone interact. energy: -0.093 local terms energy: -68.574826 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -14.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -119.233683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.233683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.233683 (E_RNA) where: Base-Base interactions energy: -51.747 where: short stacking energy: -51.747 Base-Backbone interact. energy: -0.301 local terms energy: -67.185715 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -6.449 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: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -93.496806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.496806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.496806 (E_RNA) where: Base-Base interactions energy: -36.428 where: short stacking energy: -36.428 Base-Backbone interact. energy: -0.054 local terms energy: -57.014489 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -11.872 flat angles C4'-P-C4' energy: -10.811 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -9.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -103.512439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.512439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.512439 (E_RNA) where: Base-Base interactions energy: -37.704 where: short stacking energy: -37.704 Base-Backbone interact. energy: -0.560 local terms energy: -65.248220 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -93.920429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.920429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.920429 (E_RNA) where: Base-Base interactions energy: -36.848 where: short stacking energy: -36.848 Base-Backbone interact. energy: -0.147 local terms energy: -56.925714 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -90.953998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.953998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.953998 (E_RNA) where: Base-Base interactions energy: -32.694 where: short stacking energy: -32.694 Base-Backbone interact. energy: -0.005 local terms energy: -58.254779 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -8.496 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -9.075 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: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -82.031385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.031385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.031385 (E_RNA) where: Base-Base interactions energy: -30.762 where: short stacking energy: -26.866 Base-Backbone interact. energy: -0.002 local terms energy: -51.266530 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -9.648 flat angles C4'-P-C4' energy: -10.183 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -7.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -73.117842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.117842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.117842 (E_RNA) where: Base-Base interactions energy: -24.595 where: short stacking energy: -24.595 Base-Backbone interact. energy: -0.237 local terms energy: -48.286263 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -10.639 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: 1.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -75.652251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.652251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.652251 (E_RNA) where: Base-Base interactions energy: -26.117 where: short stacking energy: -17.872 Base-Backbone interact. energy: -0.649 local terms energy: -48.886911 where: bonds (distance) C4'-P energy: -9.107 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -0.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -123.988609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.988609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.988609 (E_RNA) where: Base-Base interactions energy: -60.480 where: short stacking energy: -51.081 Base-Backbone interact. energy: -0.703 local terms energy: -62.804884 where: bonds (distance) C4'-P energy: -11.342 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -12.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -109.757385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.757385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.757385 (E_RNA) where: Base-Base interactions energy: -43.587 where: short stacking energy: -43.587 Base-Backbone interact. energy: -0.023 local terms energy: -66.147760 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -11.492 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: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -111.569239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.569239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.569239 (E_RNA) where: Base-Base interactions energy: -51.540 where: short stacking energy: -51.540 Base-Backbone interact. energy: 0.136 local terms energy: -60.164487 where: bonds (distance) C4'-P energy: -7.662 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -14.460 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: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -100.201929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.201929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.201929 (E_RNA) where: Base-Base interactions energy: -35.981 where: short stacking energy: -35.126 Base-Backbone interact. energy: -0.074 local terms energy: -64.147494 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -9.655 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: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -88.785284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.785284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.785284 (E_RNA) where: Base-Base interactions energy: -35.444 where: short stacking energy: -29.283 Base-Backbone interact. energy: 1.577 local terms energy: -54.918891 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -4.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -94.316705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.316705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.316705 (E_RNA) where: Base-Base interactions energy: -40.392 where: short stacking energy: -40.392 Base-Backbone interact. energy: -0.068 local terms energy: -53.856993 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -6.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -76.695199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.695199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.695199 (E_RNA) where: Base-Base interactions energy: -25.705 where: short stacking energy: -25.705 Base-Backbone interact. energy: -0.203 local terms energy: -50.787216 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -0.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -78.650445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.650445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.650445 (E_RNA) where: Base-Base interactions energy: -26.990 where: short stacking energy: -26.990 Base-Backbone interact. energy: -0.012 local terms energy: -51.647707 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -10.421 flat angles P-C4'-P energy: -7.338 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: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -85.672163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.672163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.672163 (E_RNA) where: Base-Base interactions energy: -28.060 where: short stacking energy: -28.049 Base-Backbone interact. energy: -0.003 local terms energy: -57.609185 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -7.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -71.592004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.592004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.592004 (E_RNA) where: Base-Base interactions energy: -27.462 where: short stacking energy: -18.458 Base-Backbone interact. energy: -0.140 local terms energy: -43.990388 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: 2.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -119.494646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.494646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.494646 (E_RNA) where: Base-Base interactions energy: -49.460 where: short stacking energy: -48.849 Base-Backbone interact. energy: -0.144 local terms energy: -69.890548 where: bonds (distance) C4'-P energy: -11.331 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -16.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -103.517078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.517078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.517078 (E_RNA) where: Base-Base interactions energy: -47.379 where: short stacking energy: -35.840 Base-Backbone interact. energy: -0.040 local terms energy: -56.097574 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -11.072 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -120.486986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.486986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.486986 (E_RNA) where: Base-Base interactions energy: -63.416 where: short stacking energy: -40.237 Base-Backbone interact. energy: -0.202 local terms energy: -56.868292 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -11.218 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -9.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -101.186370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.186370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.186370 (E_RNA) where: Base-Base interactions energy: -36.577 where: short stacking energy: -34.447 Base-Backbone interact. energy: 0.029 local terms energy: -64.638823 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -7.962 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: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -87.164492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.164492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.164492 (E_RNA) where: Base-Base interactions energy: -35.005 where: short stacking energy: -34.913 Base-Backbone interact. energy: -0.695 local terms energy: -51.464321 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -11.508 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -4.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -88.878004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.878004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.878004 (E_RNA) where: Base-Base interactions energy: -33.832 where: short stacking energy: -33.832 Base-Backbone interact. energy: -0.009 local terms energy: -55.036706 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -10.477 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -8.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -89.536741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.536741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.536741 (E_RNA) where: Base-Base interactions energy: -32.513 where: short stacking energy: -32.513 Base-Backbone interact. energy: -0.007 local terms energy: -57.016687 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -6.624 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: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -73.781133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.781133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.781133 (E_RNA) where: Base-Base interactions energy: -23.326 where: short stacking energy: -24.326 Base-Backbone interact. energy: 0.855 local terms energy: -51.310349 where: bonds (distance) C4'-P energy: -8.022 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -10.967 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -5.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -71.554603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.554603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.554603 (E_RNA) where: Base-Base interactions energy: -21.650 where: short stacking energy: -21.168 Base-Backbone interact. energy: -0.287 local terms energy: -49.616875 where: bonds (distance) C4'-P energy: -10.394 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -4.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -75.065744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.065744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.065744 (E_RNA) where: Base-Base interactions energy: -29.125 where: short stacking energy: -29.125 Base-Backbone interact. energy: -0.003 local terms energy: -45.937034 where: bonds (distance) C4'-P energy: -6.247 bonds (distance) P-C4' energy: -11.869 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -6.035 tors. eta vs tors. theta energy: -7.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -139.795104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.795104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.795104 (E_RNA) where: Base-Base interactions energy: -66.463 where: short stacking energy: -66.463 Base-Backbone interact. energy: -0.001 local terms energy: -73.330626 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -20.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -119.570508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.570508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.570508 (E_RNA) where: Base-Base interactions energy: -57.952 where: short stacking energy: -49.848 Base-Backbone interact. energy: 0.494 local terms energy: -62.112824 where: bonds (distance) C4'-P energy: -10.150 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -13.163 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: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -107.460667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.460667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.460667 (E_RNA) where: Base-Base interactions energy: -47.785 where: short stacking energy: -42.242 Base-Backbone interact. energy: -0.009 local terms energy: -59.666707 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -7.130 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: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -97.489693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.489693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.489693 (E_RNA) where: Base-Base interactions energy: -38.440 where: short stacking energy: -38.440 Base-Backbone interact. energy: -0.026 local terms energy: -59.023554 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -8.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -97.326319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.326319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.326319 (E_RNA) where: Base-Base interactions energy: -42.754 where: short stacking energy: -31.681 Base-Backbone interact. energy: -0.205 local terms energy: -54.366540 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -12.533 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -4.395 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: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -84.396230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.396230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.396230 (E_RNA) where: Base-Base interactions energy: -23.483 where: short stacking energy: -23.483 Base-Backbone interact. energy: -0.842 local terms energy: -60.070691 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -11.596 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -91.528754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.528754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.528754 (E_RNA) where: Base-Base interactions energy: -32.607 where: short stacking energy: -32.359 Base-Backbone interact. energy: -0.020 local terms energy: -58.901573 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -9.715 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: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -70.691189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.691189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.691189 (E_RNA) where: Base-Base interactions energy: -21.047 where: short stacking energy: -21.047 Base-Backbone interact. energy: -0.240 local terms energy: -49.404215 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -10.908 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -75.185734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.185734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.185734 (E_RNA) where: Base-Base interactions energy: -23.688 where: short stacking energy: -23.164 Base-Backbone interact. energy: -0.183 local terms energy: -51.314139 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -10.553 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -4.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -67.552054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.552054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.552054 (E_RNA) where: Base-Base interactions energy: -19.466 where: short stacking energy: -19.203 Base-Backbone interact. energy: -0.128 local terms energy: -47.958801 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -4.527 tors. eta vs tors. theta energy: -2.686 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: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -138.207223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.207223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.207223 (E_RNA) where: Base-Base interactions energy: -62.258 where: short stacking energy: -53.878 Base-Backbone interact. energy: -0.002 local terms energy: -75.947510 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -16.035 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: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -123.037014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.037014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.037014 (E_RNA) where: Base-Base interactions energy: -53.251 where: short stacking energy: -53.251 Base-Backbone interact. energy: -0.079 local terms energy: -69.707762 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -15.755 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: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -121.163884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.163884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.163884 (E_RNA) where: Base-Base interactions energy: -58.179 where: short stacking energy: -58.179 Base-Backbone interact. energy: -0.001 local terms energy: -62.983937 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -11.695 flat angles C4'-P-C4' energy: -12.147 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -18.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -96.455898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.455898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.455898 (E_RNA) where: Base-Base interactions energy: -38.083 where: short stacking energy: -33.855 Base-Backbone interact. energy: -0.212 local terms energy: -58.160903 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -87.945491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.945491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.945491 (E_RNA) where: Base-Base interactions energy: -31.493 where: short stacking energy: -31.493 Base-Backbone interact. energy: -0.230 local terms energy: -56.222577 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -11.034 flat angles P-C4'-P energy: -7.781 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: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -105.801849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.801849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.801849 (E_RNA) where: Base-Base interactions energy: -42.041 where: short stacking energy: -42.041 Base-Backbone interact. energy: -0.219 local terms energy: -63.542355 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -9.374 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -11.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -82.461673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.461673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.461673 (E_RNA) where: Base-Base interactions energy: -36.237 where: short stacking energy: -28.993 Base-Backbone interact. energy: -0.146 local terms energy: -46.078961 where: bonds (distance) C4'-P energy: -5.510 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -7.557 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: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -85.524037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.524037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.524037 (E_RNA) where: Base-Base interactions energy: -31.954 where: short stacking energy: -28.312 Base-Backbone interact. energy: -0.100 local terms energy: -53.469448 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -4.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -78.893886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.893886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.893886 (E_RNA) where: Base-Base interactions energy: -29.462 where: short stacking energy: -27.971 Base-Backbone interact. energy: 0.630 local terms energy: -50.061630 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -10.088 flat angles C4'-P-C4' energy: -10.070 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -4.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -78.795445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.795445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.795445 (E_RNA) where: Base-Base interactions energy: -29.036 where: short stacking energy: -29.036 Base-Backbone interact. energy: -0.357 local terms energy: -49.402071 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -5.975 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: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -129.409492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.409492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.409492 (E_RNA) where: Base-Base interactions energy: -58.499 where: short stacking energy: -58.499 Base-Backbone interact. energy: -0.012 local terms energy: -70.898919 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -115.669470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.669470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.669470 (E_RNA) where: Base-Base interactions energy: -44.884 where: short stacking energy: -43.929 Base-Backbone interact. energy: -0.027 local terms energy: -70.758419 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -120.470060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.470060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.470060 (E_RNA) where: Base-Base interactions energy: -56.791 where: short stacking energy: -56.791 Base-Backbone interact. energy: -0.028 local terms energy: -63.651440 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -5.611 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: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -96.632049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.632049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.632049 (E_RNA) where: Base-Base interactions energy: -39.944 where: short stacking energy: -39.944 Base-Backbone interact. energy: -0.134 local terms energy: -56.553722 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: -9.931 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: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -82.096069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.096069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.096069 (E_RNA) where: Base-Base interactions energy: -31.731 where: short stacking energy: -30.878 Base-Backbone interact. energy: 0.086 local terms energy: -50.451526 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -0.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -94.043207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.043207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.043207 (E_RNA) where: Base-Base interactions energy: -34.702 where: short stacking energy: -34.702 Base-Backbone interact. energy: -0.113 local terms energy: -59.227757 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -7.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -81.447456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.447456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.447456 (E_RNA) where: Base-Base interactions energy: -33.041 where: short stacking energy: -22.006 Base-Backbone interact. energy: -0.272 local terms energy: -48.134545 where: bonds (distance) C4'-P energy: -10.606 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -2.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -72.317629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.317629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.317629 (E_RNA) where: Base-Base interactions energy: -23.353 where: short stacking energy: -23.269 Base-Backbone interact. energy: 0.124 local terms energy: -49.088219 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -5.958 tors. eta vs tors. theta energy: 0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -75.162820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.162820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.162820 (E_RNA) where: Base-Base interactions energy: -22.951 where: short stacking energy: -22.951 Base-Backbone interact. energy: -0.553 local terms energy: -51.658929 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -7.442 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: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -67.285135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.285135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.285135 (E_RNA) where: Base-Base interactions energy: -20.034 where: short stacking energy: -20.034 Base-Backbone interact. energy: -0.099 local terms energy: -47.152808 where: bonds (distance) C4'-P energy: -11.285 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -10.151 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: 1.532 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: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -126.155486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.155486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.155486 (E_RNA) where: Base-Base interactions energy: -51.221 where: short stacking energy: -51.221 Base-Backbone interact. energy: 0.234 local terms energy: -75.168007 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -13.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -123.574295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.574295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.574295 (E_RNA) where: Base-Base interactions energy: -56.461 where: short stacking energy: -40.620 Base-Backbone interact. energy: -0.266 local terms energy: -66.846978 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -106.447515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.447515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.447515 (E_RNA) where: Base-Base interactions energy: -40.265 where: short stacking energy: -40.265 Base-Backbone interact. energy: -0.078 local terms energy: -66.104451 where: bonds (distance) C4'-P energy: -11.127 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -106.861802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.861802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.861802 (E_RNA) where: Base-Base interactions energy: -45.825 where: short stacking energy: -45.570 Base-Backbone interact. energy: -0.326 local terms energy: -60.710911 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -10.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -93.874064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.874064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.874064 (E_RNA) where: Base-Base interactions energy: -42.817 where: short stacking energy: -42.236 Base-Backbone interact. energy: -0.033 local terms energy: -51.023871 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -10.758 flat angles C4'-P-C4' energy: -10.760 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -9.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -96.787941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.787941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.787941 (E_RNA) where: Base-Base interactions energy: -33.232 where: short stacking energy: -32.152 Base-Backbone interact. energy: -0.006 local terms energy: -63.549408 where: bonds (distance) C4'-P energy: -9.940 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -9.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -78.449052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.449052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.449052 (E_RNA) where: Base-Base interactions energy: -30.406 where: short stacking energy: -30.406 Base-Backbone interact. energy: -0.159 local terms energy: -47.883873 where: bonds (distance) C4'-P energy: -10.217 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -9.680 flat angles P-C4'-P energy: -7.926 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: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -74.004024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.004024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.004024 (E_RNA) where: Base-Base interactions energy: -28.534 where: short stacking energy: -28.534 Base-Backbone interact. energy: 0.242 local terms energy: -45.712625 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -10.515 flat angles C4'-P-C4' energy: -10.569 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -7.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -86.718421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.718421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.718421 (E_RNA) where: Base-Base interactions energy: -38.695 where: short stacking energy: -38.695 Base-Backbone interact. energy: -0.013 local terms energy: -48.010713 where: bonds (distance) C4'-P energy: -7.166 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -10.694 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -6.689 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: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -70.664936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.664936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.664936 (E_RNA) where: Base-Base interactions energy: -20.518 where: short stacking energy: -19.932 Base-Backbone interact. energy: -0.026 local terms energy: -50.120454 where: bonds (distance) C4'-P energy: -10.344 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -130.917522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.917522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.917522 (E_RNA) where: Base-Base interactions energy: -66.142 where: short stacking energy: -49.603 Base-Backbone interact. energy: -0.133 local terms energy: -64.641859 where: bonds (distance) C4'-P energy: -11.483 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -6.842 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: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -106.471733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.471733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.471733 (E_RNA) where: Base-Base interactions energy: -46.349 where: short stacking energy: -46.349 Base-Backbone interact. energy: -0.006 local terms energy: -60.116130 where: bonds (distance) C4'-P energy: -11.144 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -12.330 flat angles P-C4'-P energy: -10.591 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: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -118.705835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.705835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.705835 (E_RNA) where: Base-Base interactions energy: -49.152 where: short stacking energy: -49.152 Base-Backbone interact. energy: -0.068 local terms energy: -69.486080 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -13.364 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: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -101.107315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.107315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.107315 (E_RNA) where: Base-Base interactions energy: -42.667 where: short stacking energy: -38.940 Base-Backbone interact. energy: -0.023 local terms energy: -58.417936 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -10.165 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -11.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -97.421942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.421942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.421942 (E_RNA) where: Base-Base interactions energy: -35.950 where: short stacking energy: -30.384 Base-Backbone interact. energy: -0.199 local terms energy: -61.272729 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -10.631 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -12.196 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: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -86.401113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.401113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.401113 (E_RNA) where: Base-Base interactions energy: -30.891 where: short stacking energy: -30.077 Base-Backbone interact. energy: 0.732 local terms energy: -56.242248 where: bonds (distance) C4'-P energy: -12.080 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -10.447 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -10.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -77.013799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.013799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.013799 (E_RNA) where: Base-Base interactions energy: -28.419 where: short stacking energy: -25.901 Base-Backbone interact. energy: 0.917 local terms energy: -49.512286 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -12.236 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -84.639645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.639645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.639645 (E_RNA) where: Base-Base interactions energy: -28.005 where: short stacking energy: -28.005 Base-Backbone interact. energy: -0.420 local terms energy: -56.214594 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -12.329 flat angles C4'-P-C4' energy: -10.946 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -5.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -69.480502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.480502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.480502 (E_RNA) where: Base-Base interactions energy: -27.310 where: short stacking energy: -24.158 Base-Backbone interact. energy: 1.720 local terms energy: -43.891242 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -5.249 tors. eta vs tors. theta energy: 1.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -79.454858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.454858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.454858 (E_RNA) where: Base-Base interactions energy: -26.205 where: short stacking energy: -26.205 Base-Backbone interact. energy: -0.097 local terms energy: -53.152634 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -11.870 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -3.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -135.063576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.063576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.063576 (E_RNA) where: Base-Base interactions energy: -66.691 where: short stacking energy: -46.112 Base-Backbone interact. energy: -0.093 local terms energy: -68.279297 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -115.205292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.205292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.205292 (E_RNA) where: Base-Base interactions energy: -49.866 where: short stacking energy: -49.153 Base-Backbone interact. energy: -0.006 local terms energy: -65.333818 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -12.689 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -12.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -102.078212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.078212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.078212 (E_RNA) where: Base-Base interactions energy: -44.993 where: short stacking energy: -33.811 Base-Backbone interact. energy: 0.805 local terms energy: -57.890366 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -10.548 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -7.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -94.516702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.516702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.516702 (E_RNA) where: Base-Base interactions energy: -40.233 where: short stacking energy: -36.158 Base-Backbone interact. energy: -0.026 local terms energy: -54.257522 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -11.412 flat angles C4'-P-C4' energy: -11.878 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -10.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -111.167334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.167334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.167334 (E_RNA) where: Base-Base interactions energy: -47.713 where: short stacking energy: -47.713 Base-Backbone interact. energy: 0.057 local terms energy: -63.511176 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -11.354 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -13.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -82.453381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.453381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.453381 (E_RNA) where: Base-Base interactions energy: -35.434 where: short stacking energy: -35.394 Base-Backbone interact. energy: -0.206 local terms energy: -46.814239 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -9.074 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -8.406 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: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -81.472014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.472014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.472014 (E_RNA) where: Base-Base interactions energy: -27.145 where: short stacking energy: -27.145 Base-Backbone interact. energy: -0.469 local terms energy: -53.858302 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -7.733 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: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -84.904419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.904419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.904419 (E_RNA) where: Base-Base interactions energy: -32.911 where: short stacking energy: -32.911 Base-Backbone interact. energy: -0.164 local terms energy: -51.829199 where: bonds (distance) C4'-P energy: -10.709 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -4.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -70.191031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.191031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.191031 (E_RNA) where: Base-Base interactions energy: -20.644 where: short stacking energy: -15.290 Base-Backbone interact. energy: -0.013 local terms energy: -49.533951 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -12.051 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: 1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -70.830443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.830443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.830443 (E_RNA) where: Base-Base interactions energy: -22.238 where: short stacking energy: -22.238 Base-Backbone interact. energy: -0.130 local terms energy: -48.462018 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -11.517 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -1.904 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: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -159.263729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.263729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.263729 (E_RNA) where: Base-Base interactions energy: -89.577 where: short stacking energy: -59.198 Base-Backbone interact. energy: -0.087 local terms energy: -69.599239 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -9.990 flat angles P-C4'-P energy: -9.258 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: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -113.919370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.919370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.919370 (E_RNA) where: Base-Base interactions energy: -50.318 where: short stacking energy: -50.318 Base-Backbone interact. energy: -0.025 local terms energy: -63.576231 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -12.329 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -13.016 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: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -102.266615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.266615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.266615 (E_RNA) where: Base-Base interactions energy: -39.430 where: short stacking energy: -36.812 Base-Backbone interact. energy: -0.171 local terms energy: -62.666076 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -12.502 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -11.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -102.029724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.029724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.029724 (E_RNA) where: Base-Base interactions energy: -37.358 where: short stacking energy: -37.358 Base-Backbone interact. energy: -0.021 local terms energy: -64.650438 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -8.662 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: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -109.613160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.613160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.613160 (E_RNA) where: Base-Base interactions energy: -49.694 where: short stacking energy: -45.502 Base-Backbone interact. energy: -0.260 local terms energy: -59.658273 where: bonds (distance) C4'-P energy: -11.963 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -9.569 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -12.537 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: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -98.095001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.095001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.095001 (E_RNA) where: Base-Base interactions energy: -37.913 where: short stacking energy: -34.101 Base-Backbone interact. energy: 2.049 local terms energy: -62.230280 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -9.240 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: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -79.539695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.539695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.539695 (E_RNA) where: Base-Base interactions energy: -30.949 where: short stacking energy: -27.046 Base-Backbone interact. energy: -0.069 local terms energy: -48.521469 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -11.592 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -6.775 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: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -79.385941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.385941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.385941 (E_RNA) where: Base-Base interactions energy: -33.203 where: short stacking energy: -33.203 Base-Backbone interact. energy: -0.147 local terms energy: -46.035818 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -11.794 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -3.748 tors. eta vs tors. theta energy: -6.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -78.830844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.830844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.830844 (E_RNA) where: Base-Base interactions energy: -25.648 where: short stacking energy: -17.609 Base-Backbone interact. energy: -0.208 local terms energy: -52.974921 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -2.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -66.474736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.474736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.474736 (E_RNA) where: Base-Base interactions energy: -16.530 where: short stacking energy: -16.530 Base-Backbone interact. energy: -0.099 local terms energy: -49.845599 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.603 flat angles P-C4'-P energy: -10.580 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: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -163.906739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.906739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.906739 (E_RNA) where: Base-Base interactions energy: -89.803 where: short stacking energy: -62.020 Base-Backbone interact. energy: -0.016 local terms energy: -74.088424 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -116.063488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.063488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.063488 (E_RNA) where: Base-Base interactions energy: -46.598 where: short stacking energy: -39.498 Base-Backbone interact. energy: -0.497 local terms energy: -68.968590 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -10.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -110.166389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.166389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.166389 (E_RNA) where: Base-Base interactions energy: -46.397 where: short stacking energy: -38.703 Base-Backbone interact. energy: -0.254 local terms energy: -63.515194 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -12.226 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -12.614 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: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -92.417461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.417461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.417461 (E_RNA) where: Base-Base interactions energy: -41.994 where: short stacking energy: -21.765 Base-Backbone interact. energy: -0.893 local terms energy: -49.529973 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -9.258 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -1.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -98.436286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.436286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.436286 (E_RNA) where: Base-Base interactions energy: -40.468 where: short stacking energy: -34.830 Base-Backbone interact. energy: 0.482 local terms energy: -58.450000 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -9.565 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -12.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -79.596955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.596955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.596955 (E_RNA) where: Base-Base interactions energy: -18.595 where: short stacking energy: -18.595 Base-Backbone interact. energy: -0.643 local terms energy: -60.358519 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -10.688 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: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -94.733901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.733901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.733901 (E_RNA) where: Base-Base interactions energy: -47.802 where: short stacking energy: -35.084 Base-Backbone interact. energy: -0.147 local terms energy: -46.784766 where: bonds (distance) C4'-P energy: -9.732 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -7.424 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -8.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -80.519269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.519269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.519269 (E_RNA) where: Base-Base interactions energy: -32.689 where: short stacking energy: -32.689 Base-Backbone interact. energy: -0.159 local terms energy: -47.671002 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -9.415 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -4.517 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: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -86.965152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.965152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.965152 (E_RNA) where: Base-Base interactions energy: -30.094 where: short stacking energy: -30.094 Base-Backbone interact. energy: -0.007 local terms energy: -56.863715 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -5.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -74.560237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.560237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.560237 (E_RNA) where: Base-Base interactions energy: -23.858 where: short stacking energy: -23.858 Base-Backbone interact. energy: 0.460 local terms energy: -51.162979 where: bonds (distance) C4'-P energy: -8.242 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -8.977 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: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -168.346968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.346968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.346968 (E_RNA) where: Base-Base interactions energy: -93.333 where: short stacking energy: -64.601 Base-Backbone interact. energy: -0.099 local terms energy: -74.914561 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -109.729689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.729689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.729689 (E_RNA) where: Base-Base interactions energy: -41.782 where: short stacking energy: -36.139 Base-Backbone interact. energy: -0.011 local terms energy: -67.936559 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -9.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -110.782949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.782949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.782949 (E_RNA) where: Base-Base interactions energy: -42.807 where: short stacking energy: -42.807 Base-Backbone interact. energy: -0.001 local terms energy: -67.974608 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -10.655 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: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -113.725092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.725092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.725092 (E_RNA) where: Base-Base interactions energy: -51.244 where: short stacking energy: -32.845 Base-Backbone interact. energy: -0.051 local terms energy: -62.430200 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -10.744 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: 375 Temperature: 1.100000 Total energy: -89.619077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.619077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.619077 (E_RNA) where: Base-Base interactions energy: -34.790 where: short stacking energy: -34.551 Base-Backbone interact. energy: 0.176 local terms energy: -55.004886 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -5.002 tors. eta vs tors. theta energy: -5.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -94.670136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.670136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.670136 (E_RNA) where: Base-Base interactions energy: -39.699 where: short stacking energy: -30.403 Base-Backbone interact. energy: -0.298 local terms energy: -54.673940 where: bonds (distance) C4'-P energy: -9.451 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -3.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -80.744717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.744717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.744717 (E_RNA) where: Base-Base interactions energy: -27.712 where: short stacking energy: -25.399 Base-Backbone interact. energy: -0.383 local terms energy: -52.650090 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -11.865 flat angles P-C4'-P energy: -5.608 tors. eta vs tors. theta energy: -5.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -77.370416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.370416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.370416 (E_RNA) where: Base-Base interactions energy: -28.364 where: short stacking energy: -24.955 Base-Backbone interact. energy: 0.436 local terms energy: -49.442007 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -1.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -72.540782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.540782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.540782 (E_RNA) where: Base-Base interactions energy: -23.326 where: short stacking energy: -23.326 Base-Backbone interact. energy: -0.114 local terms energy: -49.100220 where: bonds (distance) C4'-P energy: -11.939 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -2.226 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: 375 Temperature: 1.350000 Total energy: -73.525954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.525954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.525954 (E_RNA) where: Base-Base interactions energy: -32.595 where: short stacking energy: -28.620 Base-Backbone interact. energy: -0.225 local terms energy: -40.705838 where: bonds (distance) C4'-P energy: -10.817 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -6.964 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -160.910877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.910877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.910877 (E_RNA) where: Base-Base interactions energy: -87.239 where: short stacking energy: -65.104 Base-Backbone interact. energy: 0.128 local terms energy: -73.799785 where: bonds (distance) C4'-P energy: -12.300 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -110.839880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.839880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.839880 (E_RNA) where: Base-Base interactions energy: -48.245 where: short stacking energy: -48.245 Base-Backbone interact. energy: -0.054 local terms energy: -62.540682 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -4.076 tors. eta vs tors. theta energy: -13.781 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: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -104.800208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.800208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.800208 (E_RNA) where: Base-Base interactions energy: -37.628 where: short stacking energy: -37.628 Base-Backbone interact. energy: -0.004 local terms energy: -67.168718 where: bonds (distance) C4'-P energy: -8.876 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -14.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -108.192512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.192512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.192512 (E_RNA) where: Base-Base interactions energy: -43.157 where: short stacking energy: -43.157 Base-Backbone interact. energy: -0.085 local terms energy: -64.950237 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -14.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -85.829705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.829705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.829705 (E_RNA) where: Base-Base interactions energy: -36.961 where: short stacking energy: -32.415 Base-Backbone interact. energy: -0.195 local terms energy: -48.674256 where: bonds (distance) C4'-P energy: -6.391 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -88.356196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.356196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.356196 (E_RNA) where: Base-Base interactions energy: -37.565 where: short stacking energy: -30.743 Base-Backbone interact. energy: -0.119 local terms energy: -50.672595 where: bonds (distance) C4'-P energy: -11.004 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -9.103 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: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -86.247247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.247247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.247247 (E_RNA) where: Base-Base interactions energy: -31.172 where: short stacking energy: -31.172 Base-Backbone interact. energy: -0.037 local terms energy: -55.038634 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -12.002 flat angles P-C4'-P energy: -5.139 tors. eta vs tors. theta energy: -6.427 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: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -75.881549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.881549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.881549 (E_RNA) where: Base-Base interactions energy: -30.139 where: short stacking energy: -30.139 Base-Backbone interact. energy: -0.176 local terms energy: -45.567321 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -7.907 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -7.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -67.332671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.332671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.332671 (E_RNA) where: Base-Base interactions energy: -21.967 where: short stacking energy: -21.967 Base-Backbone interact. energy: -0.154 local terms energy: -45.212397 where: bonds (distance) C4'-P energy: -10.936 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -3.666 tors. eta vs tors. theta energy: -3.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -63.481700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.481700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.481700 (E_RNA) where: Base-Base interactions energy: -11.086 where: short stacking energy: -11.086 Base-Backbone interact. energy: -0.391 local terms energy: -52.004994 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -9.356 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: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -140.031565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.031565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.031565 (E_RNA) where: Base-Base interactions energy: -75.079 where: short stacking energy: -52.293 Base-Backbone interact. energy: -0.069 local terms energy: -64.883391 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -12.242 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -14.960 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: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -113.851818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.851818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.851818 (E_RNA) where: Base-Base interactions energy: -45.425 where: short stacking energy: -45.425 Base-Backbone interact. energy: -0.001 local terms energy: -68.425232 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -12.030 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: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -97.764619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.764619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.764619 (E_RNA) where: Base-Base interactions energy: -38.930 where: short stacking energy: -38.930 Base-Backbone interact. energy: -0.189 local terms energy: -58.645192 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -2.616 tors. eta vs tors. theta energy: -13.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -93.023252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.023252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.023252 (E_RNA) where: Base-Base interactions energy: -34.715 where: short stacking energy: -34.241 Base-Backbone interact. energy: -0.002 local terms energy: -58.306664 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -8.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -80.835221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.835221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.835221 (E_RNA) where: Base-Base interactions energy: -26.209 where: short stacking energy: -26.209 Base-Backbone interact. energy: -0.077 local terms energy: -54.549178 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -4.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -73.806369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.806369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.806369 (E_RNA) where: Base-Base interactions energy: -28.079 where: short stacking energy: -18.365 Base-Backbone interact. energy: -0.645 local terms energy: -45.082837 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -10.399 flat angles P-C4'-P energy: -8.994 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: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -73.223624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.223624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.223624 (E_RNA) where: Base-Base interactions energy: -27.620 where: short stacking energy: -26.333 Base-Backbone interact. energy: -0.167 local terms energy: -45.437331 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -79.559534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.559534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.559534 (E_RNA) where: Base-Base interactions energy: -26.531 where: short stacking energy: -25.696 Base-Backbone interact. energy: -0.178 local terms energy: -52.851040 where: bonds (distance) C4'-P energy: -10.494 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -65.839419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.839419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.839419 (E_RNA) where: Base-Base interactions energy: -27.630 where: short stacking energy: -15.946 Base-Backbone interact. energy: -0.317 local terms energy: -37.891555 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -10.653 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: 5.317 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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -72.668225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.668225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.668225 (E_RNA) where: Base-Base interactions energy: -31.148 where: short stacking energy: -18.217 Base-Backbone interact. energy: -0.357 local terms energy: -41.162623 where: bonds (distance) C4'-P energy: -11.098 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: 3.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -132.353869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.353869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.353869 (E_RNA) where: Base-Base interactions energy: -60.101 where: short stacking energy: -60.101 Base-Backbone interact. energy: -0.167 local terms energy: -72.085946 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -12.340 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -16.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -124.442112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.442112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.442112 (E_RNA) where: Base-Base interactions energy: -69.378 where: short stacking energy: -35.586 Base-Backbone interact. energy: -0.112 local terms energy: -54.952480 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -3.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -108.332086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.332086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.332086 (E_RNA) where: Base-Base interactions energy: -41.021 where: short stacking energy: -41.021 Base-Backbone interact. energy: -0.063 local terms energy: -67.247958 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -9.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -95.330932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.330932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.330932 (E_RNA) where: Base-Base interactions energy: -35.236 where: short stacking energy: -35.044 Base-Backbone interact. energy: -0.150 local terms energy: -59.944424 where: bonds (distance) C4'-P energy: -10.950 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -9.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -98.165761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.165761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.165761 (E_RNA) where: Base-Base interactions energy: -46.109 where: short stacking energy: -38.108 Base-Backbone interact. energy: 0.541 local terms energy: -52.597166 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -9.864 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -94.288002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.288002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.288002 (E_RNA) where: Base-Base interactions energy: -45.894 where: short stacking energy: -45.894 Base-Backbone interact. energy: -0.004 local terms energy: -48.389473 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -2.921 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: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -77.050798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.050798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.050798 (E_RNA) where: Base-Base interactions energy: -26.827 where: short stacking energy: -26.827 Base-Backbone interact. energy: -0.131 local terms energy: -50.092733 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -5.897 tors. eta vs tors. theta energy: -2.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -73.732792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.732792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.732792 (E_RNA) where: Base-Base interactions energy: -27.478 where: short stacking energy: -19.156 Base-Backbone interact. energy: -0.186 local terms energy: -46.069011 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -12.118 flat angles C4'-P-C4' energy: -12.428 flat angles P-C4'-P energy: -7.613 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: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -78.962031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.962031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.962031 (E_RNA) where: Base-Base interactions energy: -31.634 where: short stacking energy: -32.918 Base-Backbone interact. energy: 0.962 local terms energy: -48.290397 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -11.488 flat angles P-C4'-P energy: -5.785 tors. eta vs tors. theta energy: -6.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -64.587370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.587370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.587370 (E_RNA) where: Base-Base interactions energy: -18.321 where: short stacking energy: -15.828 Base-Backbone interact. energy: -0.351 local terms energy: -45.914719 where: bonds (distance) C4'-P energy: -9.926 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: 1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -116.938870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.938870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.938870 (E_RNA) where: Base-Base interactions energy: -51.287 where: short stacking energy: -50.663 Base-Backbone interact. energy: -0.915 local terms energy: -64.737173 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -11.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -116.380400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.380400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.380400 (E_RNA) where: Base-Base interactions energy: -55.735 where: short stacking energy: -55.735 Base-Backbone interact. energy: -0.039 local terms energy: -60.606375 where: bonds (distance) C4'-P energy: -10.656 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -13.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -108.593270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.593270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.593270 (E_RNA) where: Base-Base interactions energy: -46.075 where: short stacking energy: -46.075 Base-Backbone interact. energy: -0.210 local terms energy: -62.308021 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -11.124 flat angles P-C4'-P energy: -12.264 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: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -113.629819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.629819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.629819 (E_RNA) where: Base-Base interactions energy: -47.450 where: short stacking energy: -43.350 Base-Backbone interact. energy: -0.156 local terms energy: -66.023922 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -11.691 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -14.259 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: 379 Temperature: 1.100000 Total energy: -101.777722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.777722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.777722 (E_RNA) where: Base-Base interactions energy: -38.254 where: short stacking energy: -38.254 Base-Backbone interact. energy: -0.009 local terms energy: -63.514692 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -10.978 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -10.950 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: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -91.437308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.437308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.437308 (E_RNA) where: Base-Base interactions energy: -42.082 where: short stacking energy: -42.082 Base-Backbone interact. energy: -0.038 local terms energy: -49.316848 where: bonds (distance) C4'-P energy: -8.753 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -5.389 tors. eta vs tors. theta energy: -8.503 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: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -90.437959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.437959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.437959 (E_RNA) where: Base-Base interactions energy: -41.251 where: short stacking energy: -30.459 Base-Backbone interact. energy: -0.002 local terms energy: -49.185135 where: bonds (distance) C4'-P energy: -9.753 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -7.536 flat angles P-C4'-P energy: -6.636 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: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -82.716084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.716084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.716084 (E_RNA) where: Base-Base interactions energy: -29.889 where: short stacking energy: -29.889 Base-Backbone interact. energy: -0.892 local terms energy: -51.935378 where: bonds (distance) C4'-P energy: -9.633 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -3.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -74.169009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.169009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.169009 (E_RNA) where: Base-Base interactions energy: -28.466 where: short stacking energy: -19.252 Base-Backbone interact. energy: -0.303 local terms energy: -45.399820 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -10.860 flat angles C4'-P-C4' energy: -11.321 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -6.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -69.064891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.064891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.064891 (E_RNA) where: Base-Base interactions energy: -24.722 where: short stacking energy: -24.722 Base-Backbone interact. energy: -0.070 local terms energy: -44.273647 where: bonds (distance) C4'-P energy: -10.398 bonds (distance) P-C4' energy: -11.739 flat angles C4'-P-C4' energy: -12.049 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -2.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -118.747970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.747970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.747970 (E_RNA) where: Base-Base interactions energy: -54.056 where: short stacking energy: -43.851 Base-Backbone interact. energy: -0.033 local terms energy: -64.659277 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -3.303 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -116.997734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.997734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.997734 (E_RNA) where: Base-Base interactions energy: -50.863 where: short stacking energy: -49.333 Base-Backbone interact. energy: -0.013 local terms energy: -66.122389 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -9.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -113.375947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.375947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.375947 (E_RNA) where: Base-Base interactions energy: -53.340 where: short stacking energy: -44.622 Base-Backbone interact. energy: -0.031 local terms energy: -60.005276 where: bonds (distance) C4'-P energy: -10.047 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -10.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -97.577699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.577699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.577699 (E_RNA) where: Base-Base interactions energy: -39.183 where: short stacking energy: -40.183 Base-Backbone interact. energy: 1.196 local terms energy: -59.590922 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -11.668 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -6.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -108.516032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.516032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.516032 (E_RNA) where: Base-Base interactions energy: -46.999 where: short stacking energy: -46.999 Base-Backbone interact. energy: -0.013 local terms energy: -61.504725 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -9.534 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -12.899 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: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -99.692584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.692584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.692584 (E_RNA) where: Base-Base interactions energy: -44.277 where: short stacking energy: -44.277 Base-Backbone interact. energy: 0.948 local terms energy: -56.363451 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -7.165 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -11.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -89.497963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.497963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.497963 (E_RNA) where: Base-Base interactions energy: -37.135 where: short stacking energy: -37.135 Base-Backbone interact. energy: 0.437 local terms energy: -52.800101 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -11.977 flat angles P-C4'-P energy: -2.822 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: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -70.637513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.637513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.637513 (E_RNA) where: Base-Base interactions energy: -24.604 where: short stacking energy: -13.723 Base-Backbone interact. energy: -0.101 local terms energy: -45.932687 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -6.670 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: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -67.851151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.851151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.851151 (E_RNA) where: Base-Base interactions energy: -20.266 where: short stacking energy: -20.266 Base-Backbone interact. energy: -0.319 local terms energy: -47.266334 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -12.402 flat angles C4'-P-C4' energy: -10.373 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: 1.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -64.102045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.102045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.102045 (E_RNA) where: Base-Base interactions energy: -15.002 where: short stacking energy: -15.002 Base-Backbone interact. energy: -0.357 local terms energy: -48.742843 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -10.711 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -2.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -131.502363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.502363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.502363 (E_RNA) where: Base-Base interactions energy: -59.831 where: short stacking energy: -59.831 Base-Backbone interact. energy: 1.429 local terms energy: -73.100734 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -18.422 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: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -120.765764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.765764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.765764 (E_RNA) where: Base-Base interactions energy: -50.581 where: short stacking energy: -50.581 Base-Backbone interact. energy: -0.214 local terms energy: -69.971043 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -12.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -100.428221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.428221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.428221 (E_RNA) where: Base-Base interactions energy: -38.266 where: short stacking energy: -38.266 Base-Backbone interact. energy: -0.056 local terms energy: -62.106117 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -9.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -101.515311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.515311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.515311 (E_RNA) where: Base-Base interactions energy: -41.861 where: short stacking energy: -41.861 Base-Backbone interact. energy: -0.002 local terms energy: -59.652621 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -9.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -97.025601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.025601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.025601 (E_RNA) where: Base-Base interactions energy: -34.342 where: short stacking energy: -34.342 Base-Backbone interact. energy: -0.203 local terms energy: -62.480838 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -8.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -84.512531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.512531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.512531 (E_RNA) where: Base-Base interactions energy: -28.813 where: short stacking energy: -28.813 Base-Backbone interact. energy: -0.038 local terms energy: -55.661082 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -4.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -84.976464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.976464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.976464 (E_RNA) where: Base-Base interactions energy: -31.714 where: short stacking energy: -31.714 Base-Backbone interact. energy: -0.060 local terms energy: -53.202768 where: bonds (distance) C4'-P energy: -10.846 bonds (distance) P-C4' energy: -10.198 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -6.953 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: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -83.149830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.149830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.149830 (E_RNA) where: Base-Base interactions energy: -25.123 where: short stacking energy: -25.123 Base-Backbone interact. energy: -0.085 local terms energy: -57.941650 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -9.673 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: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -75.012401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.012401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.012401 (E_RNA) where: Base-Base interactions energy: -30.414 where: short stacking energy: -29.095 Base-Backbone interact. energy: -0.123 local terms energy: -44.474695 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -9.157 flat angles P-C4'-P energy: -5.917 tors. eta vs tors. theta energy: -4.287 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: 381 Temperature: 1.350000 Total energy: -72.220623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.220623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.220623 (E_RNA) where: Base-Base interactions energy: -23.507 where: short stacking energy: -23.507 Base-Backbone interact. energy: -0.121 local terms energy: -48.593109 where: bonds (distance) C4'-P energy: -6.832 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -9.445 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -8.100 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: 382 Temperature: 0.900000 Total energy: -132.160289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.160289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.160289 (E_RNA) where: Base-Base interactions energy: -55.859 where: short stacking energy: -47.124 Base-Backbone interact. energy: -0.277 local terms energy: -76.024533 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -15.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -134.457512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.457512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.457512 (E_RNA) where: Base-Base interactions energy: -63.769 where: short stacking energy: -63.769 Base-Backbone interact. energy: -0.000 local terms energy: -70.688517 where: bonds (distance) C4'-P energy: -9.447 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -9.594 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: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -106.866587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.866587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.866587 (E_RNA) where: Base-Base interactions energy: -47.074 where: short stacking energy: -39.553 Base-Backbone interact. energy: 0.768 local terms energy: -60.560254 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -10.979 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: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -93.815729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.815729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.815729 (E_RNA) where: Base-Base interactions energy: -37.451 where: short stacking energy: -32.574 Base-Backbone interact. energy: -0.221 local terms energy: -56.143521 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -4.856 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: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -94.373115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.373115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.373115 (E_RNA) where: Base-Base interactions energy: -40.616 where: short stacking energy: -40.616 Base-Backbone interact. energy: -0.102 local terms energy: -53.654991 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -8.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -85.519132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.519132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.519132 (E_RNA) where: Base-Base interactions energy: -36.340 where: short stacking energy: -36.340 Base-Backbone interact. energy: 0.333 local terms energy: -49.511767 where: bonds (distance) C4'-P energy: -8.726 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -8.615 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -10.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -89.252758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.252758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.252758 (E_RNA) where: Base-Base interactions energy: -36.583 where: short stacking energy: -36.583 Base-Backbone interact. energy: -0.159 local terms energy: -52.510015 where: bonds (distance) C4'-P energy: -11.926 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -3.984 tors. eta vs tors. theta energy: -5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -77.325255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.325255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.325255 (E_RNA) where: Base-Base interactions energy: -29.234 where: short stacking energy: -28.465 Base-Backbone interact. energy: -0.151 local terms energy: -47.939786 where: bonds (distance) C4'-P energy: -9.964 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -11.902 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -75.924136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.924136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.924136 (E_RNA) where: Base-Base interactions energy: -26.506 where: short stacking energy: -26.506 Base-Backbone interact. energy: -0.113 local terms energy: -49.305051 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -11.224 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -8.554 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: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -79.092922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.092922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.092922 (E_RNA) where: Base-Base interactions energy: -26.438 where: short stacking energy: -26.409 Base-Backbone interact. energy: -1.285 local terms energy: -51.369687 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -12.728 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -5.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -132.413238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.413238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.413238 (E_RNA) where: Base-Base interactions energy: -62.002 where: short stacking energy: -55.169 Base-Backbone interact. energy: 0.245 local terms energy: -70.655967 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -10.830 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: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -139.517554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.517554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.517554 (E_RNA) where: Base-Base interactions energy: -63.158 where: short stacking energy: -63.158 Base-Backbone interact. energy: -0.000 local terms energy: -76.359637 where: bonds (distance) C4'-P energy: -11.223 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -119.992538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.992538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.992538 (E_RNA) where: Base-Base interactions energy: -58.439 where: short stacking energy: -58.439 Base-Backbone interact. energy: -0.024 local terms energy: -61.528931 where: bonds (distance) C4'-P energy: -8.935 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -10.989 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: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -107.747811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.747811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.747811 (E_RNA) where: Base-Base interactions energy: -47.551 where: short stacking energy: -31.718 Base-Backbone interact. energy: -1.637 local terms energy: -58.559247 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -7.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -88.184339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.184339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.184339 (E_RNA) where: Base-Base interactions energy: -33.742 where: short stacking energy: -33.742 Base-Backbone interact. energy: -0.147 local terms energy: -54.294975 where: bonds (distance) C4'-P energy: -10.472 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -7.807 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: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -93.267456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.267456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.267456 (E_RNA) where: Base-Base interactions energy: -36.929 where: short stacking energy: -35.523 Base-Backbone interact. energy: -0.059 local terms energy: -56.279018 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -11.144 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -84.456081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.456081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.456081 (E_RNA) where: Base-Base interactions energy: -29.435 where: short stacking energy: -29.435 Base-Backbone interact. energy: -0.376 local terms energy: -54.644455 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -10.510 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -6.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -84.736772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.736772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.736772 (E_RNA) where: Base-Base interactions energy: -30.122 where: short stacking energy: -30.122 Base-Backbone interact. energy: -0.132 local terms energy: -54.483178 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -7.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -70.980789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.980789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.980789 (E_RNA) where: Base-Base interactions energy: -22.092 where: short stacking energy: -22.092 Base-Backbone interact. energy: 0.010 local terms energy: -48.899170 where: bonds (distance) C4'-P energy: -8.452 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -71.409921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.409921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.409921 (E_RNA) where: Base-Base interactions energy: -19.114 where: short stacking energy: -19.114 Base-Backbone interact. energy: -0.009 local terms energy: -52.286642 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -2.684 tors. eta vs tors. theta energy: -3.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -136.112847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.112847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.112847 (E_RNA) where: Base-Base interactions energy: -58.362 where: short stacking energy: -58.362 Base-Backbone interact. energy: -0.084 local terms energy: -77.666565 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -12.528 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: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -119.413653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.413653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.413653 (E_RNA) where: Base-Base interactions energy: -49.872 where: short stacking energy: -49.872 Base-Backbone interact. energy: -0.088 local terms energy: -69.453687 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -17.462 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: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -101.417132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.417132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.417132 (E_RNA) where: Base-Base interactions energy: -35.471 where: short stacking energy: -35.471 Base-Backbone interact. energy: -0.077 local terms energy: -65.869320 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -12.216 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -9.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -140.204845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.204845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.204845 (E_RNA) where: Base-Base interactions energy: -64.350 where: short stacking energy: -58.591 Base-Backbone interact. energy: -0.144 local terms energy: -75.711136 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -87.293377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.293377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.293377 (E_RNA) where: Base-Base interactions energy: -28.413 where: short stacking energy: -28.413 Base-Backbone interact. energy: -0.753 local terms energy: -58.127960 where: bonds (distance) C4'-P energy: -11.115 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -4.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -87.650695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.650695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.650695 (E_RNA) where: Base-Base interactions energy: -36.031 where: short stacking energy: -28.057 Base-Backbone interact. energy: -0.424 local terms energy: -51.195395 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -9.607 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: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -79.652689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.652689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.652689 (E_RNA) where: Base-Base interactions energy: -25.437 where: short stacking energy: -25.437 Base-Backbone interact. energy: -0.254 local terms energy: -53.961628 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -12.325 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -1.143 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: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -74.262362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.262362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.262362 (E_RNA) where: Base-Base interactions energy: -23.163 where: short stacking energy: -22.980 Base-Backbone interact. energy: 0.068 local terms energy: -51.167363 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -11.187 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -2.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -79.509649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.509649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.509649 (E_RNA) where: Base-Base interactions energy: -25.209 where: short stacking energy: -25.209 Base-Backbone interact. energy: -0.165 local terms energy: -54.135384 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -9.936 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: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -74.743545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.743545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.743545 (E_RNA) where: Base-Base interactions energy: -24.187 where: short stacking energy: -18.807 Base-Backbone interact. energy: -0.216 local terms energy: -50.340360 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -8.998 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -1.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -129.430119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.430119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.430119 (E_RNA) where: Base-Base interactions energy: -60.663 where: short stacking energy: -49.071 Base-Backbone interact. energy: 0.611 local terms energy: -69.377742 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -110.014815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.014815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.014815 (E_RNA) where: Base-Base interactions energy: -52.162 where: short stacking energy: -39.698 Base-Backbone interact. energy: -0.088 local terms energy: -57.764449 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -10.584 flat angles P-C4'-P energy: -5.127 tors. eta vs tors. theta energy: -12.152 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: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -111.424757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.424757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.424757 (E_RNA) where: Base-Base interactions energy: -45.553 where: short stacking energy: -45.553 Base-Backbone interact. energy: -0.000 local terms energy: -65.871314 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -12.452 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -14.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -103.554039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.554039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.554039 (E_RNA) where: Base-Base interactions energy: -42.276 where: short stacking energy: -42.276 Base-Backbone interact. energy: -0.079 local terms energy: -61.198388 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -7.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -85.548297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.548297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.548297 (E_RNA) where: Base-Base interactions energy: -30.175 where: short stacking energy: -30.175 Base-Backbone interact. energy: -0.171 local terms energy: -55.202229 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -86.397139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.397139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.397139 (E_RNA) where: Base-Base interactions energy: -31.273 where: short stacking energy: -29.378 Base-Backbone interact. energy: -0.261 local terms energy: -54.862315 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -2.254 tors. eta vs tors. theta energy: -9.643 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: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -92.930201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.930201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.930201 (E_RNA) where: Base-Base interactions energy: -36.909 where: short stacking energy: -36.909 Base-Backbone interact. energy: -0.074 local terms energy: -55.947384 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -77.659919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.659919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.659919 (E_RNA) where: Base-Base interactions energy: -31.401 where: short stacking energy: -31.401 Base-Backbone interact. energy: -0.035 local terms energy: -46.223511 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -10.993 flat angles P-C4'-P energy: -8.581 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: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -88.027649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.027649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.027649 (E_RNA) where: Base-Base interactions energy: -35.705 where: short stacking energy: -35.510 Base-Backbone interact. energy: -0.107 local terms energy: -52.215965 where: bonds (distance) C4'-P energy: -9.795 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -5.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -63.405277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.405277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.405277 (E_RNA) where: Base-Base interactions energy: -13.067 where: short stacking energy: -13.067 Base-Backbone interact. energy: -0.362 local terms energy: -49.976448 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -10.373 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -2.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -127.148195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.148195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.148195 (E_RNA) where: Base-Base interactions energy: -57.277 where: short stacking energy: -57.277 Base-Backbone interact. energy: -0.139 local terms energy: -69.731987 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -12.655 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: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -118.413082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.413082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.413082 (E_RNA) where: Base-Base interactions energy: -47.178 where: short stacking energy: -47.178 Base-Backbone interact. energy: 0.088 local terms energy: -71.323426 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -12.502 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -14.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -100.935191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.935191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.935191 (E_RNA) where: Base-Base interactions energy: -43.240 where: short stacking energy: -43.240 Base-Backbone interact. energy: -0.173 local terms energy: -57.522823 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -11.367 flat angles P-C4'-P energy: -8.135 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: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -94.549100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.549100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.549100 (E_RNA) where: Base-Base interactions energy: -38.037 where: short stacking energy: -31.110 Base-Backbone interact. energy: -0.228 local terms energy: -56.283925 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -8.446 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: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -97.535344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.535344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.535344 (E_RNA) where: Base-Base interactions energy: -40.853 where: short stacking energy: -40.810 Base-Backbone interact. energy: -0.193 local terms energy: -56.489119 where: bonds (distance) C4'-P energy: -11.955 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -90.324831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.324831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.324831 (E_RNA) where: Base-Base interactions energy: -33.190 where: short stacking energy: -32.738 Base-Backbone interact. energy: -0.227 local terms energy: -56.907158 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -12.130 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -9.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -81.567292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.567292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.567292 (E_RNA) where: Base-Base interactions energy: -26.733 where: short stacking energy: -27.233 Base-Backbone interact. energy: -0.513 local terms energy: -54.321334 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -9.101 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -8.933 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: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -72.245466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.245466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.245466 (E_RNA) where: Base-Base interactions energy: -23.849 where: short stacking energy: -23.849 Base-Backbone interact. energy: -0.227 local terms energy: -48.169909 where: bonds (distance) C4'-P energy: -10.817 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -5.580 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -77.289258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.289258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.289258 (E_RNA) where: Base-Base interactions energy: -30.192 where: short stacking energy: -30.192 Base-Backbone interact. energy: 0.055 local terms energy: -47.151610 where: bonds (distance) C4'-P energy: -7.993 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -9.406 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -72.839306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.839306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.839306 (E_RNA) where: Base-Base interactions energy: -23.858 where: short stacking energy: -23.769 Base-Backbone interact. energy: -0.024 local terms energy: -48.957738 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -12.738 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -3.269 tors. eta vs tors. theta energy: -6.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -126.868433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.868433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.868433 (E_RNA) where: Base-Base interactions energy: -55.080 where: short stacking energy: -55.080 Base-Backbone interact. energy: -0.022 local terms energy: -71.766387 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -17.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -129.314297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.314297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.314297 (E_RNA) where: Base-Base interactions energy: -59.927 where: short stacking energy: -52.066 Base-Backbone interact. energy: -0.103 local terms energy: -69.284708 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -13.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -104.181874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.181874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.181874 (E_RNA) where: Base-Base interactions energy: -42.196 where: short stacking energy: -42.196 Base-Backbone interact. energy: 1.842 local terms energy: -63.827468 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: -11.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -99.418685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.418685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.418685 (E_RNA) where: Base-Base interactions energy: -35.163 where: short stacking energy: -35.163 Base-Backbone interact. energy: -0.015 local terms energy: -64.240562 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -9.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -114.638055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.638055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.638055 (E_RNA) where: Base-Base interactions energy: -52.334 where: short stacking energy: -52.334 Base-Backbone interact. energy: -0.004 local terms energy: -62.299271 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -10.312 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -13.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -84.348258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.348258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.348258 (E_RNA) where: Base-Base interactions energy: -39.829 where: short stacking energy: -35.974 Base-Backbone interact. energy: 0.828 local terms energy: -45.347182 where: bonds (distance) C4'-P energy: -9.117 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -9.892 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -3.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -85.138325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.138325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.138325 (E_RNA) where: Base-Base interactions energy: -26.677 where: short stacking energy: -26.677 Base-Backbone interact. energy: -0.220 local terms energy: -58.241655 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -9.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -82.169165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.169165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.169165 (E_RNA) where: Base-Base interactions energy: -28.702 where: short stacking energy: -28.702 Base-Backbone interact. energy: -0.134 local terms energy: -53.333507 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -10.540 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -75.814341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.814341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.814341 (E_RNA) where: Base-Base interactions energy: -28.298 where: short stacking energy: -27.410 Base-Backbone interact. energy: 0.873 local terms energy: -48.389596 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -5.305 tors. eta vs tors. theta energy: -3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -70.133183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.133183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.133183 (E_RNA) where: Base-Base interactions energy: -21.440 where: short stacking energy: -21.440 Base-Backbone interact. energy: -0.104 local terms energy: -48.588303 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -11.154 flat angles P-C4'-P energy: -6.944 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: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -122.246088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.246088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.246088 (E_RNA) where: Base-Base interactions energy: -57.282 where: short stacking energy: -57.282 Base-Backbone interact. energy: -0.002 local terms energy: -64.962210 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -13.541 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -16.825 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: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -108.426477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.426477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.426477 (E_RNA) where: Base-Base interactions energy: -43.267 where: short stacking energy: -39.019 Base-Backbone interact. energy: -0.159 local terms energy: -65.000328 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -12.497 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: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -96.053963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.053963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.053963 (E_RNA) where: Base-Base interactions energy: -41.037 where: short stacking energy: -39.752 Base-Backbone interact. energy: -0.138 local terms energy: -54.879476 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -11.810 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -7.600 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: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -99.432777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.432777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.432777 (E_RNA) where: Base-Base interactions energy: -42.360 where: short stacking energy: -35.798 Base-Backbone interact. energy: -0.039 local terms energy: -57.033451 where: bonds (distance) C4'-P energy: -10.833 bonds (distance) P-C4' energy: -11.122 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -8.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -101.693954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.693954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.693954 (E_RNA) where: Base-Base interactions energy: -47.000 where: short stacking energy: -41.388 Base-Backbone interact. energy: 2.441 local terms energy: -57.134913 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -10.184 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: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -86.053762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.053762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.053762 (E_RNA) where: Base-Base interactions energy: -35.908 where: short stacking energy: -35.385 Base-Backbone interact. energy: -0.004 local terms energy: -50.141798 where: bonds (distance) C4'-P energy: -9.512 bonds (distance) P-C4' energy: -12.511 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -7.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -80.725495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.725495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.725495 (E_RNA) where: Base-Base interactions energy: -29.469 where: short stacking energy: -25.573 Base-Backbone interact. energy: -0.495 local terms energy: -50.760843 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -11.971 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -77.917978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.917978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.917978 (E_RNA) where: Base-Base interactions energy: -22.656 where: short stacking energy: -22.656 Base-Backbone interact. energy: -0.797 local terms energy: -54.464882 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -11.625 flat angles C4'-P-C4' energy: -11.912 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -5.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -80.453146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.453146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.453146 (E_RNA) where: Base-Base interactions energy: -29.896 where: short stacking energy: -29.896 Base-Backbone interact. energy: -0.179 local terms energy: -50.377463 where: bonds (distance) C4'-P energy: -10.891 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -2.542 tors. eta vs tors. theta energy: -8.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -70.543521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.543521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.543521 (E_RNA) where: Base-Base interactions energy: -24.054 where: short stacking energy: -24.054 Base-Backbone interact. energy: 1.309 local terms energy: -47.797794 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -11.620 flat angles C4'-P-C4' energy: -8.366 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -2.149 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: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -134.476500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.476500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.476500 (E_RNA) where: Base-Base interactions energy: -62.383 where: short stacking energy: -62.151 Base-Backbone interact. energy: -0.065 local terms energy: -72.027589 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -12.070 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -19.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -117.925237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.925237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.925237 (E_RNA) where: Base-Base interactions energy: -49.718 where: short stacking energy: -49.718 Base-Backbone interact. energy: -0.028 local terms energy: -68.179193 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -13.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -102.943305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.943305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.943305 (E_RNA) where: Base-Base interactions energy: -43.401 where: short stacking energy: -36.967 Base-Backbone interact. energy: -0.198 local terms energy: -59.344206 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -102.264158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.264158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.264158 (E_RNA) where: Base-Base interactions energy: -40.418 where: short stacking energy: -40.418 Base-Backbone interact. energy: -0.020 local terms energy: -61.825708 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -10.499 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -11.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -103.330395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.330395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.330395 (E_RNA) where: Base-Base interactions energy: -42.986 where: short stacking energy: -42.986 Base-Backbone interact. energy: -0.043 local terms energy: -60.301945 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -5.965 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: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -104.865193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.865193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.865193 (E_RNA) where: Base-Base interactions energy: -41.612 where: short stacking energy: -41.165 Base-Backbone interact. energy: -0.130 local terms energy: -63.123762 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -11.666 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -12.270 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: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -80.867458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.867458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.867458 (E_RNA) where: Base-Base interactions energy: -27.384 where: short stacking energy: -27.384 Base-Backbone interact. energy: 0.215 local terms energy: -53.698521 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -4.536 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: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -75.295017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.295017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.295017 (E_RNA) where: Base-Base interactions energy: -25.679 where: short stacking energy: -25.359 Base-Backbone interact. energy: -0.105 local terms energy: -49.511394 where: bonds (distance) C4'-P energy: -11.166 bonds (distance) P-C4' energy: -8.170 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -4.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -63.215524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.215524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.215524 (E_RNA) where: Base-Base interactions energy: -14.512 where: short stacking energy: -14.512 Base-Backbone interact. energy: -1.185 local terms energy: -47.518367 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -11.383 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: 1.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -68.626644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.626644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.626644 (E_RNA) where: Base-Base interactions energy: -24.145 where: short stacking energy: -16.924 Base-Backbone interact. energy: -0.297 local terms energy: -44.183966 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -11.842 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: 1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -137.700051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.700051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.700051 (E_RNA) where: Base-Base interactions energy: -60.878 where: short stacking energy: -60.878 Base-Backbone interact. energy: -0.000 local terms energy: -76.821268 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -9.397 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: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -122.568928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.568928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.568928 (E_RNA) where: Base-Base interactions energy: -58.354 where: short stacking energy: -58.354 Base-Backbone interact. energy: -0.001 local terms energy: -64.213808 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -5.627 tors. eta vs tors. theta energy: -14.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -106.121148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.121148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.121148 (E_RNA) where: Base-Base interactions energy: -42.715 where: short stacking energy: -41.899 Base-Backbone interact. energy: -0.156 local terms energy: -63.249974 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -11.792 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: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -94.270886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.270886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.270886 (E_RNA) where: Base-Base interactions energy: -36.160 where: short stacking energy: -36.160 Base-Backbone interact. energy: -0.062 local terms energy: -58.049044 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -6.526 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: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -98.209019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.209019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.209019 (E_RNA) where: Base-Base interactions energy: -43.610 where: short stacking energy: -32.414 Base-Backbone interact. energy: -0.305 local terms energy: -54.293539 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -11.587 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -2.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -101.984759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.984759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.984759 (E_RNA) where: Base-Base interactions energy: -38.996 where: short stacking energy: -38.996 Base-Backbone interact. energy: -0.014 local terms energy: -62.974800 where: bonds (distance) C4'-P energy: -11.301 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -14.042 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: 390 Temperature: 1.200000 Total energy: -95.625852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.625852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.625852 (E_RNA) where: Base-Base interactions energy: -36.219 where: short stacking energy: -36.219 Base-Backbone interact. energy: -0.080 local terms energy: -59.327482 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -8.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -78.125573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.125573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.125573 (E_RNA) where: Base-Base interactions energy: -31.394 where: short stacking energy: -29.608 Base-Backbone interact. energy: -0.252 local terms energy: -46.479130 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -11.082 flat angles C4'-P-C4' energy: -7.767 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -3.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -76.684592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.684592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.684592 (E_RNA) where: Base-Base interactions energy: -28.147 where: short stacking energy: -24.458 Base-Backbone interact. energy: -0.004 local terms energy: -48.534202 where: bonds (distance) C4'-P energy: -10.643 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -10.642 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -0.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -67.960547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.960547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.960547 (E_RNA) where: Base-Base interactions energy: -24.958 where: short stacking energy: -24.958 Base-Backbone interact. energy: -0.200 local terms energy: -42.802287 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -5.730 flat angles P-C4'-P energy: -5.660 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: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -133.794500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.794500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.794500 (E_RNA) where: Base-Base interactions energy: -60.369 where: short stacking energy: -60.369 Base-Backbone interact. energy: -0.095 local terms energy: -73.330313 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -16.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -115.452342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.452342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.452342 (E_RNA) where: Base-Base interactions energy: -50.324 where: short stacking energy: -50.324 Base-Backbone interact. energy: -0.001 local terms energy: -65.127361 where: bonds (distance) C4'-P energy: -9.992 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -11.175 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: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -108.393076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.393076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.393076 (E_RNA) where: Base-Base interactions energy: -43.890 where: short stacking energy: -43.890 Base-Backbone interact. energy: -0.003 local terms energy: -64.500498 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -12.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -102.832341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.832341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.832341 (E_RNA) where: Base-Base interactions energy: -41.038 where: short stacking energy: -38.586 Base-Backbone interact. energy: -0.309 local terms energy: -61.485613 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -8.155 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: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -92.684753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.684753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.684753 (E_RNA) where: Base-Base interactions energy: -32.716 where: short stacking energy: -32.716 Base-Backbone interact. energy: 0.261 local terms energy: -60.229894 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -8.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -98.138012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.138012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.138012 (E_RNA) where: Base-Base interactions energy: -38.705 where: short stacking energy: -38.705 Base-Backbone interact. energy: -0.006 local terms energy: -59.426988 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -10.401 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -13.982 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: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -77.978692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.978692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.978692 (E_RNA) where: Base-Base interactions energy: -27.660 where: short stacking energy: -27.660 Base-Backbone interact. energy: -0.932 local terms energy: -49.386766 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -11.732 flat angles C4'-P-C4' energy: -11.207 flat angles P-C4'-P energy: -3.249 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: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -70.880092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.880092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.880092 (E_RNA) where: Base-Base interactions energy: -24.714 where: short stacking energy: -21.173 Base-Backbone interact. energy: -0.371 local terms energy: -45.795090 where: bonds (distance) C4'-P energy: -10.909 bonds (distance) P-C4' energy: -9.573 flat angles C4'-P-C4' energy: -12.378 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -3.042 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: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -89.333769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.333769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.333769 (E_RNA) where: Base-Base interactions energy: -37.114 where: short stacking energy: -37.414 Base-Backbone interact. energy: -0.083 local terms energy: -52.136691 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -11.034 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -5.881 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: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -65.509061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.509061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.509061 (E_RNA) where: Base-Base interactions energy: -19.701 where: short stacking energy: -19.701 Base-Backbone interact. energy: 0.344 local terms energy: -46.151833 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -9.461 flat angles P-C4'-P energy: -5.269 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: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -130.460449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.460449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.460449 (E_RNA) where: Base-Base interactions energy: -51.014 where: short stacking energy: -51.014 Base-Backbone interact. energy: -0.002 local terms energy: -79.444106 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -12.778 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: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -124.768880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.768880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.768880 (E_RNA) where: Base-Base interactions energy: -56.617 where: short stacking energy: -50.308 Base-Backbone interact. energy: -0.400 local terms energy: -67.752301 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -13.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -111.463723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.463723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.463723 (E_RNA) where: Base-Base interactions energy: -49.137 where: short stacking energy: -49.137 Base-Backbone interact. energy: -0.117 local terms energy: -62.209896 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -10.102 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: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -98.400229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.400229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.400229 (E_RNA) where: Base-Base interactions energy: -39.853 where: short stacking energy: -38.157 Base-Backbone interact. energy: -0.027 local terms energy: -58.520253 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -3.762 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: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -94.926219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.926219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.926219 (E_RNA) where: Base-Base interactions energy: -36.689 where: short stacking energy: -33.761 Base-Backbone interact. energy: -0.036 local terms energy: -58.201521 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -5.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -103.478469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.478469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.478469 (E_RNA) where: Base-Base interactions energy: -40.905 where: short stacking energy: -40.905 Base-Backbone interact. energy: -0.113 local terms energy: -62.460539 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -13.143 flat angles C4'-P-C4' energy: -9.344 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -14.073 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: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -86.001486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.001486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.001486 (E_RNA) where: Base-Base interactions energy: -33.345 where: short stacking energy: -32.073 Base-Backbone interact. energy: -0.038 local terms energy: -52.618229 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -9.952 flat angles P-C4'-P energy: -8.713 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: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -72.426441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.426441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.426441 (E_RNA) where: Base-Base interactions energy: -20.515 where: short stacking energy: -19.594 Base-Backbone interact. energy: -0.335 local terms energy: -51.576831 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: 1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -74.558801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.558801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.558801 (E_RNA) where: Base-Base interactions energy: -28.774 where: short stacking energy: -28.774 Base-Backbone interact. energy: 0.850 local terms energy: -46.634554 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -9.882 flat angles C4'-P-C4' energy: -9.178 flat angles P-C4'-P energy: -11.593 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: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -72.159633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.159633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.159633 (E_RNA) where: Base-Base interactions energy: -23.317 where: short stacking energy: -23.317 Base-Backbone interact. energy: -0.179 local terms energy: -48.663701 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -10.536 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -130.636075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.636075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.636075 (E_RNA) where: Base-Base interactions energy: -58.862 where: short stacking energy: -58.862 Base-Backbone interact. energy: -0.036 local terms energy: -71.737895 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -17.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -123.496780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.496780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.496780 (E_RNA) where: Base-Base interactions energy: -52.430 where: short stacking energy: -51.013 Base-Backbone interact. energy: -0.071 local terms energy: -70.995408 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -18.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -128.313792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.313792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.313792 (E_RNA) where: Base-Base interactions energy: -60.125 where: short stacking energy: -57.159 Base-Backbone interact. energy: 0.189 local terms energy: -68.378260 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -8.281 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -17.830 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: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -94.291070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.291070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.291070 (E_RNA) where: Base-Base interactions energy: -37.596 where: short stacking energy: -37.596 Base-Backbone interact. energy: -0.367 local terms energy: -56.327921 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -5.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -105.288632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.288632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.288632 (E_RNA) where: Base-Base interactions energy: -41.707 where: short stacking energy: -36.933 Base-Backbone interact. energy: -2.304 local terms energy: -61.277659 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -10.030 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -9.370 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: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -80.513612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.513612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.513612 (E_RNA) where: Base-Base interactions energy: -29.213 where: short stacking energy: -29.213 Base-Backbone interact. energy: -1.664 local terms energy: -49.636198 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -10.920 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -5.468 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: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -102.693957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.693957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.693957 (E_RNA) where: Base-Base interactions energy: -38.961 where: short stacking energy: -38.961 Base-Backbone interact. energy: -0.027 local terms energy: -63.706701 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -12.289 flat angles P-C4'-P energy: -9.910 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: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -80.616217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.616217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.616217 (E_RNA) where: Base-Base interactions energy: -25.975 where: short stacking energy: -25.975 Base-Backbone interact. energy: -0.061 local terms energy: -54.579330 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -0.257 tors. eta vs tors. theta energy: -9.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -69.502223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.502223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.502223 (E_RNA) where: Base-Base interactions energy: -22.672 where: short stacking energy: -14.180 Base-Backbone interact. energy: -0.205 local terms energy: -46.624835 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -11.459 flat angles C4'-P-C4' energy: -12.343 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: 3.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -67.095641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.095641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.095641 (E_RNA) where: Base-Base interactions energy: -20.868 where: short stacking energy: -20.236 Base-Backbone interact. energy: -0.131 local terms energy: -46.096957 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -9.361 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -0.575 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: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -124.709591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.709591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.709591 (E_RNA) where: Base-Base interactions energy: -57.456 where: short stacking energy: -56.792 Base-Backbone interact. energy: -0.002 local terms energy: -67.251427 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -10.482 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -14.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -123.236542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.236542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.236542 (E_RNA) where: Base-Base interactions energy: -51.479 where: short stacking energy: -51.479 Base-Backbone interact. energy: -0.001 local terms energy: -71.756550 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -116.520803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.520803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.520803 (E_RNA) where: Base-Base interactions energy: -53.369 where: short stacking energy: -53.369 Base-Backbone interact. energy: -0.001 local terms energy: -63.151418 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -3.442 tors. eta vs tors. theta energy: -15.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -102.604976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.604976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.604976 (E_RNA) where: Base-Base interactions energy: -39.154 where: short stacking energy: -25.767 Base-Backbone interact. energy: -0.208 local terms energy: -63.242621 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: -10.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -88.728821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.728821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.728821 (E_RNA) where: Base-Base interactions energy: -32.684 where: short stacking energy: -32.684 Base-Backbone interact. energy: 0.307 local terms energy: -56.352027 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -5.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -108.693200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.693200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.693200 (E_RNA) where: Base-Base interactions energy: -50.025 where: short stacking energy: -50.025 Base-Backbone interact. energy: -0.024 local terms energy: -58.644134 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -12.732 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -15.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -77.913701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.913701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.913701 (E_RNA) where: Base-Base interactions energy: -30.744 where: short stacking energy: -30.744 Base-Backbone interact. energy: -0.252 local terms energy: -46.917134 where: bonds (distance) C4'-P energy: -11.823 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -9.123 flat angles P-C4'-P energy: -8.627 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: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -76.448266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.448266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.448266 (E_RNA) where: Base-Base interactions energy: -25.885 where: short stacking energy: -25.885 Base-Backbone interact. energy: -0.077 local terms energy: -50.485864 where: bonds (distance) C4'-P energy: -10.739 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -11.595 flat angles P-C4'-P energy: -11.669 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: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -76.363369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.363369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.363369 (E_RNA) where: Base-Base interactions energy: -28.465 where: short stacking energy: -28.465 Base-Backbone interact. energy: -0.052 local terms energy: -47.846507 where: bonds (distance) C4'-P energy: -8.643 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -3.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -73.458223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.458223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.458223 (E_RNA) where: Base-Base interactions energy: -28.336 where: short stacking energy: -26.289 Base-Backbone interact. energy: -0.051 local terms energy: -45.071655 where: bonds (distance) C4'-P energy: -8.275 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -5.553 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -10.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -119.648229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.648229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.648229 (E_RNA) where: Base-Base interactions energy: -47.963 where: short stacking energy: -47.963 Base-Backbone interact. energy: -0.020 local terms energy: -71.665698 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -11.990 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: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -127.384064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.384064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.384064 (E_RNA) where: Base-Base interactions energy: -56.081 where: short stacking energy: -56.081 Base-Backbone interact. energy: -0.000 local terms energy: -71.302661 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -17.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -92.108833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.108833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.108833 (E_RNA) where: Base-Base interactions energy: -37.376 where: short stacking energy: -37.376 Base-Backbone interact. energy: -0.049 local terms energy: -54.684223 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -10.896 flat angles P-C4'-P energy: -5.098 tors. eta vs tors. theta energy: -5.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -96.945716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.945716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.945716 (E_RNA) where: Base-Base interactions energy: -39.317 where: short stacking energy: -28.938 Base-Backbone interact. energy: -0.124 local terms energy: -57.505476 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -6.368 tors. eta vs tors. theta energy: -0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -101.308020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.308020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.308020 (E_RNA) where: Base-Base interactions energy: -46.712 where: short stacking energy: -45.525 Base-Backbone interact. energy: -0.197 local terms energy: -54.398950 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -10.723 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -6.022 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: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -78.389981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.389981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.389981 (E_RNA) where: Base-Base interactions energy: -31.908 where: short stacking energy: -32.108 Base-Backbone interact. energy: -0.164 local terms energy: -46.318149 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -10.930 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -2.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -84.854272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.854272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.854272 (E_RNA) where: Base-Base interactions energy: -28.619 where: short stacking energy: -28.619 Base-Backbone interact. energy: -0.177 local terms energy: -56.058989 where: bonds (distance) C4'-P energy: -7.699 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -7.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -79.372772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.372772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.372772 (E_RNA) where: Base-Base interactions energy: -29.395 where: short stacking energy: -29.395 Base-Backbone interact. energy: -0.236 local terms energy: -49.740996 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: 2.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -70.042014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.042014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.042014 (E_RNA) where: Base-Base interactions energy: -23.804 where: short stacking energy: -20.779 Base-Backbone interact. energy: 0.708 local terms energy: -46.946619 where: bonds (distance) C4'-P energy: -9.231 bonds (distance) P-C4' energy: -11.679 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -5.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -63.109605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.109605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.109605 (E_RNA) where: Base-Base interactions energy: -23.545 where: short stacking energy: -22.632 Base-Backbone interact. energy: -0.183 local terms energy: -39.381947 where: bonds (distance) C4'-P energy: -7.628 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: 0.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -135.793253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.793253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.793253 (E_RNA) where: Base-Base interactions energy: -67.030 where: short stacking energy: -57.959 Base-Backbone interact. energy: -0.183 local terms energy: -68.580243 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -17.977 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: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -112.229505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.229505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.229505 (E_RNA) where: Base-Base interactions energy: -49.256 where: short stacking energy: -49.256 Base-Backbone interact. energy: -0.074 local terms energy: -62.899558 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -11.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -98.325392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.325392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.325392 (E_RNA) where: Base-Base interactions energy: -38.726 where: short stacking energy: -34.826 Base-Backbone interact. energy: -0.749 local terms energy: -58.850500 where: bonds (distance) C4'-P energy: -11.476 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -11.985 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: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -97.976992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.976992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.976992 (E_RNA) where: Base-Base interactions energy: -42.777 where: short stacking energy: -42.777 Base-Backbone interact. energy: -0.029 local terms energy: -55.170487 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -3.174 tors. eta vs tors. theta energy: -11.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -92.224364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.224364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.224364 (E_RNA) where: Base-Base interactions energy: -35.321 where: short stacking energy: -35.321 Base-Backbone interact. energy: -0.095 local terms energy: -56.807950 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -12.192 flat angles P-C4'-P energy: -10.218 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: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -78.436709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.436709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.436709 (E_RNA) where: Base-Base interactions energy: -27.819 where: short stacking energy: -24.927 Base-Backbone interact. energy: 0.574 local terms energy: -51.191550 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -10.235 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -8.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -79.707692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.707692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.707692 (E_RNA) where: Base-Base interactions energy: -34.137 where: short stacking energy: -34.137 Base-Backbone interact. energy: -0.074 local terms energy: -45.496311 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -8.480 flat angles C4'-P-C4' energy: -10.058 flat angles P-C4'-P energy: -4.407 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: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -79.709193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.709193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.709193 (E_RNA) where: Base-Base interactions energy: -29.263 where: short stacking energy: -21.654 Base-Backbone interact. energy: 0.139 local terms energy: -50.585203 where: bonds (distance) C4'-P energy: -7.919 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -4.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -80.343591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.343591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.343591 (E_RNA) where: Base-Base interactions energy: -32.371 where: short stacking energy: -32.371 Base-Backbone interact. energy: 0.732 local terms energy: -48.704394 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -11.275 flat angles C4'-P-C4' energy: -11.009 flat angles P-C4'-P energy: -9.204 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: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -69.383903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.383903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.383903 (E_RNA) where: Base-Base interactions energy: -23.292 where: short stacking energy: -22.597 Base-Backbone interact. energy: -0.072 local terms energy: -46.019601 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -8.569 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -1.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -127.343175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.343175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.343175 (E_RNA) where: Base-Base interactions energy: -56.376 where: short stacking energy: -48.721 Base-Backbone interact. energy: -0.006 local terms energy: -70.960432 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -13.286 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: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -104.767865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.767865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.767865 (E_RNA) where: Base-Base interactions energy: -42.906 where: short stacking energy: -42.906 Base-Backbone interact. energy: -0.092 local terms energy: -61.769889 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -11.492 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: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -112.708262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.708262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.708262 (E_RNA) where: Base-Base interactions energy: -48.400 where: short stacking energy: -48.400 Base-Backbone interact. energy: -0.009 local terms energy: -64.299072 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -15.193 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: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -102.579158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.579158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.579158 (E_RNA) where: Base-Base interactions energy: -43.607 where: short stacking energy: -43.607 Base-Backbone interact. energy: -0.090 local terms energy: -58.882434 where: bonds (distance) C4'-P energy: -10.566 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -11.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -99.633313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.633313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.633313 (E_RNA) where: Base-Base interactions energy: -38.747 where: short stacking energy: -37.371 Base-Backbone interact. energy: -0.079 local terms energy: -60.807544 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -11.829 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -9.872 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: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -78.624600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.624600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.624600 (E_RNA) where: Base-Base interactions energy: -24.376 where: short stacking energy: -24.074 Base-Backbone interact. energy: -0.066 local terms energy: -54.182425 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -10.368 flat angles P-C4'-P energy: -9.857 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: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -84.656086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.656086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.656086 (E_RNA) where: Base-Base interactions energy: -29.962 where: short stacking energy: -26.929 Base-Backbone interact. energy: -0.045 local terms energy: -54.648683 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -7.875 flat angles P-C4'-P energy: -9.543 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: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -79.667662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.667662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.667662 (E_RNA) where: Base-Base interactions energy: -24.717 where: short stacking energy: -24.717 Base-Backbone interact. energy: -0.041 local terms energy: -54.909565 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -6.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -72.477002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.477002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.477002 (E_RNA) where: Base-Base interactions energy: -21.593 where: short stacking energy: -21.593 Base-Backbone interact. energy: -0.144 local terms energy: -50.739995 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -0.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -69.047601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.047601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.047601 (E_RNA) where: Base-Base interactions energy: -17.048 where: short stacking energy: -16.806 Base-Backbone interact. energy: 0.241 local terms energy: -52.240332 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -8.459 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -4.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -120.984705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.984705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.984705 (E_RNA) where: Base-Base interactions energy: -55.263 where: short stacking energy: -55.263 Base-Backbone interact. energy: -0.005 local terms energy: -65.716819 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -12.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -106.888248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.888248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.888248 (E_RNA) where: Base-Base interactions energy: -44.839 where: short stacking energy: -44.732 Base-Backbone interact. energy: -0.165 local terms energy: -61.883881 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -9.978 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -10.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -116.734712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.734712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.734712 (E_RNA) where: Base-Base interactions energy: -48.154 where: short stacking energy: -48.154 Base-Backbone interact. energy: -0.082 local terms energy: -68.498705 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -11.678 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: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -118.255107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.255107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.255107 (E_RNA) where: Base-Base interactions energy: -48.007 where: short stacking energy: -46.533 Base-Backbone interact. energy: -0.748 local terms energy: -69.500216 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -15.076 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: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -104.796683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.796683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.796683 (E_RNA) where: Base-Base interactions energy: -42.385 where: short stacking energy: -38.739 Base-Backbone interact. energy: -0.152 local terms energy: -62.259601 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -12.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -91.547372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.547372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.547372 (E_RNA) where: Base-Base interactions energy: -32.883 where: short stacking energy: -27.748 Base-Backbone interact. energy: 0.691 local terms energy: -59.355474 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -6.454 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: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -94.236893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.236893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.236893 (E_RNA) where: Base-Base interactions energy: -41.602 where: short stacking energy: -40.110 Base-Backbone interact. energy: 1.997 local terms energy: -54.631651 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -11.574 flat angles P-C4'-P energy: -5.063 tors. eta vs tors. theta energy: -10.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -67.484499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.484499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.484499 (E_RNA) where: Base-Base interactions energy: -18.100 where: short stacking energy: -17.829 Base-Backbone interact. energy: -0.185 local terms energy: -49.199863 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -9.075 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -5.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -76.193140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.193140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.193140 (E_RNA) where: Base-Base interactions energy: -31.925 where: short stacking energy: -29.678 Base-Backbone interact. energy: -0.113 local terms energy: -44.154492 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -8.054 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -3.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -76.163194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.163194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.163194 (E_RNA) where: Base-Base interactions energy: -22.852 where: short stacking energy: -22.852 Base-Backbone interact. energy: -0.029 local terms energy: -53.282106 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -11.080 flat angles P-C4'-P energy: -4.392 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -122.237029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.237029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.237029 (E_RNA) where: Base-Base interactions energy: -51.625 where: short stacking energy: -51.625 Base-Backbone interact. energy: -0.007 local terms energy: -70.604731 where: bonds (distance) C4'-P energy: -11.310 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -18.345 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: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -141.685851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.685851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.685851 (E_RNA) where: Base-Base interactions energy: -71.209 where: short stacking energy: -52.467 Base-Backbone interact. energy: -0.003 local terms energy: -70.474014 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -125.100875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.100875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.100875 (E_RNA) where: Base-Base interactions energy: -56.369 where: short stacking energy: -54.710 Base-Backbone interact. energy: -0.018 local terms energy: -68.713880 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -14.058 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: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -97.862700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.862700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.862700 (E_RNA) where: Base-Base interactions energy: -43.045 where: short stacking energy: -32.441 Base-Backbone interact. energy: -0.039 local terms energy: -54.778767 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -8.031 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: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -94.329930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.329930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.329930 (E_RNA) where: Base-Base interactions energy: -47.376 where: short stacking energy: -47.376 Base-Backbone interact. energy: -0.245 local terms energy: -46.708950 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -9.671 flat angles C4'-P-C4' energy: -10.478 flat angles P-C4'-P energy: -5.337 tors. eta vs tors. theta energy: -5.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -80.836011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.836011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.836011 (E_RNA) where: Base-Base interactions energy: -34.446 where: short stacking energy: -34.446 Base-Backbone interact. energy: -0.002 local terms energy: -46.387439 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -12.577 flat angles C4'-P-C4' energy: -8.942 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -3.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -76.646428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.646428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.646428 (E_RNA) where: Base-Base interactions energy: -27.745 where: short stacking energy: -14.996 Base-Backbone interact. energy: -1.618 local terms energy: -47.283642 where: bonds (distance) C4'-P energy: -10.271 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -3.308 tors. eta vs tors. theta energy: -2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -84.546968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.546968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.546968 (E_RNA) where: Base-Base interactions energy: -30.063 where: short stacking energy: -27.943 Base-Backbone interact. energy: -0.285 local terms energy: -54.198494 where: bonds (distance) C4'-P energy: -11.036 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -11.620 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -6.865 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: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -72.528483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.528483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.528483 (E_RNA) where: Base-Base interactions energy: -19.068 where: short stacking energy: -21.368 Base-Backbone interact. energy: -0.267 local terms energy: -53.193127 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -10.920 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -2.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -71.256860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.256860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.256860 (E_RNA) where: Base-Base interactions energy: -24.077 where: short stacking energy: -24.077 Base-Backbone interact. energy: -0.102 local terms energy: -47.078524 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -11.076 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -145.867689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.867689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.867689 (E_RNA) where: Base-Base interactions energy: -75.097 where: short stacking energy: -56.928 Base-Backbone interact. energy: -0.006 local terms energy: -70.764271 where: bonds (distance) C4'-P energy: -10.801 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -16.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -109.330145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.330145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.330145 (E_RNA) where: Base-Base interactions energy: -47.666 where: short stacking energy: -46.565 Base-Backbone interact. energy: -0.074 local terms energy: -61.589815 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -11.431 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: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -115.517151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.517151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.517151 (E_RNA) where: Base-Base interactions energy: -46.480 where: short stacking energy: -46.480 Base-Backbone interact. energy: -0.008 local terms energy: -69.028811 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -10.042 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: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -109.431013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.431013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.431013 (E_RNA) where: Base-Base interactions energy: -46.512 where: short stacking energy: -46.512 Base-Backbone interact. energy: -0.071 local terms energy: -62.848284 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -13.525 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -13.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -92.953367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.953367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.953367 (E_RNA) where: Base-Base interactions energy: -36.684 where: short stacking energy: -32.905 Base-Backbone interact. energy: -0.086 local terms energy: -56.183444 where: bonds (distance) C4'-P energy: -10.826 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -7.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -91.953617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.953617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.953617 (E_RNA) where: Base-Base interactions energy: -35.735 where: short stacking energy: -35.735 Base-Backbone interact. energy: -0.107 local terms energy: -56.111521 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -12.073 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -7.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -87.795389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.795389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.795389 (E_RNA) where: Base-Base interactions energy: -35.910 where: short stacking energy: -35.910 Base-Backbone interact. energy: -0.001 local terms energy: -51.884459 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -9.991 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -8.699 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: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -87.610794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.610794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.610794 (E_RNA) where: Base-Base interactions energy: -30.937 where: short stacking energy: -30.937 Base-Backbone interact. energy: -0.128 local terms energy: -56.546204 where: bonds (distance) C4'-P energy: -11.265 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -5.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -73.282777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.282777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.282777 (E_RNA) where: Base-Base interactions energy: -25.075 where: short stacking energy: -25.075 Base-Backbone interact. energy: -0.215 local terms energy: -47.992901 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -7.242 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -3.836 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: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -71.158837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.158837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.158837 (E_RNA) where: Base-Base interactions energy: -20.948 where: short stacking energy: -20.948 Base-Backbone interact. energy: -0.298 local terms energy: -49.912931 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -11.067 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -5.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -150.199890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.199890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.199890 (E_RNA) where: Base-Base interactions energy: -75.991 where: short stacking energy: -58.844 Base-Backbone interact. energy: -0.055 local terms energy: -74.154085 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -16.227 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: 401 Temperature: 0.950000 Total energy: -121.154561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.154561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.154561 (E_RNA) where: Base-Base interactions energy: -49.567 where: short stacking energy: -44.649 Base-Backbone interact. energy: -0.008 local terms energy: -71.579864 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -13.612 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: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -98.731400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.731400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.731400 (E_RNA) where: Base-Base interactions energy: -44.837 where: short stacking energy: -36.268 Base-Backbone interact. energy: -0.065 local terms energy: -53.829567 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -11.634 flat angles P-C4'-P energy: -4.510 tors. eta vs tors. theta energy: -6.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -107.284333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.284333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.284333 (E_RNA) where: Base-Base interactions energy: -43.835 where: short stacking energy: -43.835 Base-Backbone interact. energy: -0.001 local terms energy: -63.447963 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -11.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -94.097188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.097188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.097188 (E_RNA) where: Base-Base interactions energy: -36.296 where: short stacking energy: -36.295 Base-Backbone interact. energy: 0.811 local terms energy: -58.612239 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -11.939 flat angles P-C4'-P energy: -9.287 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: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -83.573728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.573728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.573728 (E_RNA) where: Base-Base interactions energy: -30.686 where: short stacking energy: -30.686 Base-Backbone interact. energy: -0.115 local terms energy: -52.771803 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -11.657 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -4.852 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: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -85.899922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.899922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.899922 (E_RNA) where: Base-Base interactions energy: -33.713 where: short stacking energy: -33.635 Base-Backbone interact. energy: -0.008 local terms energy: -52.178553 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -7.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -80.819640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.819640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.819640 (E_RNA) where: Base-Base interactions energy: -33.181 where: short stacking energy: -20.142 Base-Backbone interact. energy: -0.025 local terms energy: -47.613933 where: bonds (distance) C4'-P energy: -9.407 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -7.978 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -77.777881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.777881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.777881 (E_RNA) where: Base-Base interactions energy: -21.441 where: short stacking energy: -21.441 Base-Backbone interact. energy: -0.086 local terms energy: -56.251202 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -11.404 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -1.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -68.194707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.194707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.194707 (E_RNA) where: Base-Base interactions energy: -21.377 where: short stacking energy: -20.625 Base-Backbone interact. energy: -0.207 local terms energy: -46.610251 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -10.425 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -0.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -156.248085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.248085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.248085 (E_RNA) where: Base-Base interactions energy: -75.997 where: short stacking energy: -56.898 Base-Backbone interact. energy: -1.792 local terms energy: -78.459001 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -17.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -119.914160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.914160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.914160 (E_RNA) where: Base-Base interactions energy: -60.625 where: short stacking energy: -38.404 Base-Backbone interact. energy: -0.012 local terms energy: -59.277005 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -6.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -94.266509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.266509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.266509 (E_RNA) where: Base-Base interactions energy: -35.606 where: short stacking energy: -33.627 Base-Backbone interact. energy: -0.044 local terms energy: -58.616081 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -6.976 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: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -92.461877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.461877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.461877 (E_RNA) where: Base-Base interactions energy: -32.185 where: short stacking energy: -32.185 Base-Backbone interact. energy: -0.145 local terms energy: -60.132510 where: bonds (distance) C4'-P energy: -9.964 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -7.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -85.914259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.914259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.914259 (E_RNA) where: Base-Base interactions energy: -35.606 where: short stacking energy: -35.606 Base-Backbone interact. energy: -0.064 local terms energy: -50.244801 where: bonds (distance) C4'-P energy: -9.448 bonds (distance) P-C4' energy: -10.827 flat angles C4'-P-C4' energy: -11.415 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -8.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -85.775984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.775984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.775984 (E_RNA) where: Base-Base interactions energy: -33.021 where: short stacking energy: -33.021 Base-Backbone interact. energy: 0.712 local terms energy: -53.467171 where: bonds (distance) C4'-P energy: -9.323 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -5.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -79.240773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.240773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.240773 (E_RNA) where: Base-Base interactions energy: -32.678 where: short stacking energy: -32.678 Base-Backbone interact. energy: -0.100 local terms energy: -46.462096 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -12.175 flat angles C4'-P-C4' energy: -11.094 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -3.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -75.750841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.750841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.750841 (E_RNA) where: Base-Base interactions energy: -29.677 where: short stacking energy: -29.677 Base-Backbone interact. energy: -0.063 local terms energy: -46.010942 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -3.418 tors. eta vs tors. theta energy: -4.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -67.911436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.911436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.911436 (E_RNA) where: Base-Base interactions energy: -14.745 where: short stacking energy: -14.745 Base-Backbone interact. energy: -0.447 local terms energy: -52.719873 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -10.279 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -4.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -63.791330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.791330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.791330 (E_RNA) where: Base-Base interactions energy: -18.725 where: short stacking energy: -18.500 Base-Backbone interact. energy: 0.037 local terms energy: -45.103451 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -9.605 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: 1.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -153.784871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.784871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.784871 (E_RNA) where: Base-Base interactions energy: -76.209 where: short stacking energy: -57.413 Base-Backbone interact. energy: -0.119 local terms energy: -77.456955 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -103.992819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.992819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.992819 (E_RNA) where: Base-Base interactions energy: -42.773 where: short stacking energy: -37.950 Base-Backbone interact. energy: -0.116 local terms energy: -61.103284 where: bonds (distance) C4'-P energy: -11.955 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -11.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -111.382065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.382065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.382065 (E_RNA) where: Base-Base interactions energy: -42.812 where: short stacking energy: -35.130 Base-Backbone interact. energy: -0.094 local terms energy: -68.475356 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -8.927 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: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -104.675143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.675143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.675143 (E_RNA) where: Base-Base interactions energy: -43.373 where: short stacking energy: -37.927 Base-Backbone interact. energy: 0.141 local terms energy: -61.443751 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -104.653352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.653352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.653352 (E_RNA) where: Base-Base interactions energy: -50.479 where: short stacking energy: -35.370 Base-Backbone interact. energy: -0.347 local terms energy: -53.827889 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -13.047 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -7.271 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: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -90.599353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.599353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.599353 (E_RNA) where: Base-Base interactions energy: -28.189 where: short stacking energy: -28.189 Base-Backbone interact. energy: 0.423 local terms energy: -62.832812 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -8.444 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: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -81.119123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.119123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.119123 (E_RNA) where: Base-Base interactions energy: -27.851 where: short stacking energy: -27.851 Base-Backbone interact. energy: -0.007 local terms energy: -53.260975 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -9.259 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -4.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -76.114839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.114839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.114839 (E_RNA) where: Base-Base interactions energy: -27.277 where: short stacking energy: -27.277 Base-Backbone interact. energy: -0.806 local terms energy: -48.032260 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -8.263 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -9.518 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: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -72.552266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.552266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.552266 (E_RNA) where: Base-Base interactions energy: -25.397 where: short stacking energy: -22.941 Base-Backbone interact. energy: -0.099 local terms energy: -47.055709 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -9.374 flat angles P-C4'-P energy: -1.895 tors. eta vs tors. theta energy: -6.131 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: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -81.490069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.490069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.490069 (E_RNA) where: Base-Base interactions energy: -34.657 where: short stacking energy: -34.657 Base-Backbone interact. energy: -0.112 local terms energy: -46.720922 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -7.294 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -7.517 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: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -154.710372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.710372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.710372 (E_RNA) where: Base-Base interactions energy: -77.686 where: short stacking energy: -53.582 Base-Backbone interact. energy: -0.009 local terms energy: -77.014658 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -16.330 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: 404 Temperature: 0.950000 Total energy: -121.773135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.773135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.773135 (E_RNA) where: Base-Base interactions energy: -50.986 where: short stacking energy: -50.986 Base-Backbone interact. energy: 1.105 local terms energy: -71.891775 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -14.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -111.789545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.789545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.789545 (E_RNA) where: Base-Base interactions energy: -42.505 where: short stacking energy: -42.505 Base-Backbone interact. energy: -0.007 local terms energy: -69.278349 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -10.886 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: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -93.637789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.637789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.637789 (E_RNA) where: Base-Base interactions energy: -35.807 where: short stacking energy: -35.807 Base-Backbone interact. energy: 0.542 local terms energy: -58.372625 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -11.569 flat angles P-C4'-P energy: -8.862 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: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -101.735025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.735025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.735025 (E_RNA) where: Base-Base interactions energy: -38.645 where: short stacking energy: -38.645 Base-Backbone interact. energy: -0.000 local terms energy: -63.089469 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -12.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -82.938069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.938069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.938069 (E_RNA) where: Base-Base interactions energy: -27.889 where: short stacking energy: -26.228 Base-Backbone interact. energy: -0.031 local terms energy: -55.018613 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -10.917 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -5.099 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: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -80.453292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.453292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.453292 (E_RNA) where: Base-Base interactions energy: -31.831 where: short stacking energy: -31.831 Base-Backbone interact. energy: -0.107 local terms energy: -48.515372 where: bonds (distance) C4'-P energy: -9.439 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -9.444 flat angles P-C4'-P energy: -8.442 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: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -88.337387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.337387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.337387 (E_RNA) where: Base-Base interactions energy: -38.274 where: short stacking energy: -38.274 Base-Backbone interact. energy: -0.053 local terms energy: -50.010432 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -9.159 flat angles P-C4'-P energy: -5.773 tors. eta vs tors. theta energy: -8.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -65.523880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.523880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.523880 (E_RNA) where: Base-Base interactions energy: -18.346 where: short stacking energy: -18.346 Base-Backbone interact. energy: -0.092 local terms energy: -47.085492 where: bonds (distance) C4'-P energy: -8.386 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -8.961 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: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -69.789282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.789282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.789282 (E_RNA) where: Base-Base interactions energy: -22.094 where: short stacking energy: -20.227 Base-Backbone interact. energy: -0.032 local terms energy: -47.663394 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -10.768 flat angles C4'-P-C4' energy: -9.548 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -4.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -146.969198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.969198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.969198 (E_RNA) where: Base-Base interactions energy: -72.316 where: short stacking energy: -55.652 Base-Backbone interact. energy: -0.085 local terms energy: -74.568054 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -16.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -119.564471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.564471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.564471 (E_RNA) where: Base-Base interactions energy: -46.972 where: short stacking energy: -46.972 Base-Backbone interact. energy: -0.019 local terms energy: -72.573298 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -15.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -109.207437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.207437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.207437 (E_RNA) where: Base-Base interactions energy: -46.764 where: short stacking energy: -46.764 Base-Backbone interact. energy: -0.197 local terms energy: -62.246045 where: bonds (distance) C4'-P energy: -10.055 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -10.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -98.086296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.086296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.086296 (E_RNA) where: Base-Base interactions energy: -38.859 where: short stacking energy: -38.859 Base-Backbone interact. energy: 0.642 local terms energy: -59.868899 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -89.347839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.347839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.347839 (E_RNA) where: Base-Base interactions energy: -33.812 where: short stacking energy: -33.505 Base-Backbone interact. energy: -0.067 local terms energy: -55.468567 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -11.367 flat angles P-C4'-P energy: -7.917 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: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -90.823021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.823021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.823021 (E_RNA) where: Base-Base interactions energy: -38.103 where: short stacking energy: -38.103 Base-Backbone interact. energy: -0.140 local terms energy: -52.579625 where: bonds (distance) C4'-P energy: -11.161 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -6.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -72.649527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.649527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.649527 (E_RNA) where: Base-Base interactions energy: -29.644 where: short stacking energy: -29.644 Base-Backbone interact. energy: -0.080 local terms energy: -42.925632 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: 0.896 tors. eta vs tors. theta energy: -1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -71.087627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.087627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.087627 (E_RNA) where: Base-Base interactions energy: -26.925 where: short stacking energy: -26.710 Base-Backbone interact. energy: -0.316 local terms energy: -43.847375 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -12.226 flat angles C4'-P-C4' energy: -10.881 flat angles P-C4'-P energy: -4.980 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: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -78.220392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.220392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.220392 (E_RNA) where: Base-Base interactions energy: -20.492 where: short stacking energy: -20.492 Base-Backbone interact. energy: -0.150 local terms energy: -57.578186 where: bonds (distance) C4'-P energy: -9.496 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -12.544 flat angles P-C4'-P energy: -13.991 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: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -76.243973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.243973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.243973 (E_RNA) where: Base-Base interactions energy: -23.504 where: short stacking energy: -23.504 Base-Backbone interact. energy: -0.182 local terms energy: -52.558005 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -11.665 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: -8.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -151.321643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.321643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.321643 (E_RNA) where: Base-Base interactions energy: -73.964 where: short stacking energy: -60.480 Base-Backbone interact. energy: -0.005 local terms energy: -77.352438 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -17.748 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: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -113.695584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.695584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.695584 (E_RNA) where: Base-Base interactions energy: -49.578 where: short stacking energy: -43.734 Base-Backbone interact. energy: -0.000 local terms energy: -64.116796 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -12.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -104.613394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.613394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.613394 (E_RNA) where: Base-Base interactions energy: -48.223 where: short stacking energy: -48.223 Base-Backbone interact. energy: -0.006 local terms energy: -56.384381 where: bonds (distance) C4'-P energy: -10.167 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -6.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -122.379355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.379355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.379355 (E_RNA) where: Base-Base interactions energy: -56.590 where: short stacking energy: -45.652 Base-Backbone interact. energy: -0.041 local terms energy: -65.748469 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -14.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -103.968096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.968096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.968096 (E_RNA) where: Base-Base interactions energy: -46.753 where: short stacking energy: -44.509 Base-Backbone interact. energy: 3.898 local terms energy: -61.113226 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -12.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -83.838478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.838478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.838478 (E_RNA) where: Base-Base interactions energy: -34.018 where: short stacking energy: -30.779 Base-Backbone interact. energy: -0.166 local terms energy: -49.654394 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -9.194 flat angles P-C4'-P energy: -9.409 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: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -73.593945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.593945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.593945 (E_RNA) where: Base-Base interactions energy: -17.465 where: short stacking energy: -17.465 Base-Backbone interact. energy: -0.284 local terms energy: -55.844395 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -12.879 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -12.377 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: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -78.364197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.364197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.364197 (E_RNA) where: Base-Base interactions energy: -28.275 where: short stacking energy: -21.681 Base-Backbone interact. energy: -1.270 local terms energy: -48.819686 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: 0.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -73.493511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.493511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.493511 (E_RNA) where: Base-Base interactions energy: -21.579 where: short stacking energy: -21.579 Base-Backbone interact. energy: -0.057 local terms energy: -51.857529 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -9.667 flat angles P-C4'-P energy: -3.290 tors. eta vs tors. theta energy: -7.376 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: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -73.040733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.040733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.040733 (E_RNA) where: Base-Base interactions energy: -25.984 where: short stacking energy: -22.408 Base-Backbone interact. energy: -0.270 local terms energy: -46.786864 where: bonds (distance) C4'-P energy: -8.382 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -10.313 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -1.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -116.224318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.224318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.224318 (E_RNA) where: Base-Base interactions energy: -55.453 where: short stacking energy: -52.965 Base-Backbone interact. energy: -0.080 local terms energy: -60.690864 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -5.084 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: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -107.316760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.316760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.316760 (E_RNA) where: Base-Base interactions energy: -44.687 where: short stacking energy: -44.687 Base-Backbone interact. energy: -0.007 local terms energy: -62.623196 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -9.810 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -13.232 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: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -102.947995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.947995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.947995 (E_RNA) where: Base-Base interactions energy: -47.812 where: short stacking energy: -47.812 Base-Backbone interact. energy: -0.059 local terms energy: -55.077191 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -10.330 flat angles C4'-P-C4' energy: -11.575 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -13.195 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: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -105.411559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.411559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.411559 (E_RNA) where: Base-Base interactions energy: -47.640 where: short stacking energy: -47.640 Base-Backbone interact. energy: -0.027 local terms energy: -57.744835 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -11.719 flat angles P-C4'-P energy: -6.499 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: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -108.375595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.375595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.375595 (E_RNA) where: Base-Base interactions energy: -42.682 where: short stacking energy: -42.019 Base-Backbone interact. energy: 0.306 local terms energy: -65.999952 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -9.214 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: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -92.476389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.476389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.476389 (E_RNA) where: Base-Base interactions energy: -32.747 where: short stacking energy: -27.585 Base-Backbone interact. energy: -0.092 local terms energy: -59.637262 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -86.431252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.431252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.431252 (E_RNA) where: Base-Base interactions energy: -35.244 where: short stacking energy: -35.244 Base-Backbone interact. energy: -0.016 local terms energy: -51.171142 where: bonds (distance) C4'-P energy: -9.960 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -6.645 tors. eta vs tors. theta energy: -6.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -79.354519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.354519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.354519 (E_RNA) where: Base-Base interactions energy: -28.422 where: short stacking energy: -24.914 Base-Backbone interact. energy: -0.182 local terms energy: -50.750239 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -10.808 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -2.166 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: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -82.205965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.205965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.205965 (E_RNA) where: Base-Base interactions energy: -28.832 where: short stacking energy: -28.832 Base-Backbone interact. energy: 0.346 local terms energy: -53.719288 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -8.378 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -6.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -64.515456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.515456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.515456 (E_RNA) where: Base-Base interactions energy: -16.710 where: short stacking energy: -14.947 Base-Backbone interact. energy: -0.170 local terms energy: -47.635702 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -0.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -123.767467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.767467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.767467 (E_RNA) where: Base-Base interactions energy: -54.353 where: short stacking energy: -44.745 Base-Backbone interact. energy: -0.055 local terms energy: -69.359173 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -11.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -106.934720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.934720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.934720 (E_RNA) where: Base-Base interactions energy: -43.900 where: short stacking energy: -42.417 Base-Backbone interact. energy: 0.222 local terms energy: -63.256238 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -8.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -97.034084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.034084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.034084 (E_RNA) where: Base-Base interactions energy: -33.947 where: short stacking energy: -33.947 Base-Backbone interact. energy: -0.719 local terms energy: -62.368227 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -6.381 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: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -101.778632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.778632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.778632 (E_RNA) where: Base-Base interactions energy: -43.090 where: short stacking energy: -40.322 Base-Backbone interact. energy: 0.023 local terms energy: -58.712228 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -10.112 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -9.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -97.753844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.753844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.753844 (E_RNA) where: Base-Base interactions energy: -37.876 where: short stacking energy: -29.829 Base-Backbone interact. energy: -0.099 local terms energy: -59.779358 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -83.702979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.702979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.702979 (E_RNA) where: Base-Base interactions energy: -28.761 where: short stacking energy: -28.761 Base-Backbone interact. energy: -0.031 local terms energy: -54.910660 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -12.152 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -8.391 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: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -78.398738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.398738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.398738 (E_RNA) where: Base-Base interactions energy: -31.581 where: short stacking energy: -31.393 Base-Backbone interact. energy: -0.083 local terms energy: -46.734722 where: bonds (distance) C4'-P energy: -10.113 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -8.858 flat angles P-C4'-P energy: -5.874 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: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -73.864657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.864657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.864657 (E_RNA) where: Base-Base interactions energy: -25.404 where: short stacking energy: -25.904 Base-Backbone interact. energy: -0.016 local terms energy: -48.443944 where: bonds (distance) C4'-P energy: -8.825 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -2.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -70.606221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.606221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.606221 (E_RNA) where: Base-Base interactions energy: -19.131 where: short stacking energy: -19.131 Base-Backbone interact. energy: -0.110 local terms energy: -51.365117 where: bonds (distance) C4'-P energy: -10.377 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -5.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -60.346509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.346509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.346509 (E_RNA) where: Base-Base interactions energy: -21.452 where: short stacking energy: -19.572 Base-Backbone interact. energy: -0.841 local terms energy: -38.053545 where: bonds (distance) C4'-P energy: -3.858 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -9.900 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -0.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -115.895491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.895491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.895491 (E_RNA) where: Base-Base interactions energy: -54.388 where: short stacking energy: -54.388 Base-Backbone interact. energy: -0.219 local terms energy: -61.287864 where: bonds (distance) C4'-P energy: -9.505 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -14.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -106.153819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.153819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.153819 (E_RNA) where: Base-Base interactions energy: -45.980 where: short stacking energy: -45.980 Base-Backbone interact. energy: -0.095 local terms energy: -60.078851 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -4.426 tors. eta vs tors. theta energy: -9.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -119.712115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.712115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.712115 (E_RNA) where: Base-Base interactions energy: -52.008 where: short stacking energy: -50.747 Base-Backbone interact. energy: -0.008 local terms energy: -67.695731 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -98.175545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.175545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.175545 (E_RNA) where: Base-Base interactions energy: -36.814 where: short stacking energy: -36.814 Base-Backbone interact. energy: -0.107 local terms energy: -61.255200 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -6.729 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -13.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -94.351060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.351060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.351060 (E_RNA) where: Base-Base interactions energy: -40.230 where: short stacking energy: -40.230 Base-Backbone interact. energy: -0.189 local terms energy: -53.931407 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -13.230 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -94.375907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.375907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.375907 (E_RNA) where: Base-Base interactions energy: -33.654 where: short stacking energy: -33.654 Base-Backbone interact. energy: -0.234 local terms energy: -60.488527 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -7.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -79.692318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.692318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.692318 (E_RNA) where: Base-Base interactions energy: -29.722 where: short stacking energy: -28.535 Base-Backbone interact. energy: -0.088 local terms energy: -49.882269 where: bonds (distance) C4'-P energy: -8.454 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -10.804 flat angles P-C4'-P energy: -12.543 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: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -82.387406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.387406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.387406 (E_RNA) where: Base-Base interactions energy: -34.998 where: short stacking energy: -34.998 Base-Backbone interact. energy: -0.020 local terms energy: -47.369094 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -9.220 flat angles C4'-P-C4' energy: -7.239 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -8.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -64.233094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.233094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.233094 (E_RNA) where: Base-Base interactions energy: -20.543 where: short stacking energy: -20.543 Base-Backbone interact. energy: -0.388 local terms energy: -43.301830 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -10.080 flat angles P-C4'-P energy: -7.512 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: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -75.064240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.064240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.064240 (E_RNA) where: Base-Base interactions energy: -23.094 where: short stacking energy: -23.094 Base-Backbone interact. energy: -0.098 local terms energy: -51.871668 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -5.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -119.136611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.136611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.136611 (E_RNA) where: Base-Base interactions energy: -52.142 where: short stacking energy: -52.142 Base-Backbone interact. energy: -0.054 local terms energy: -66.940873 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -13.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -132.089757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.089757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.089757 (E_RNA) where: Base-Base interactions energy: -63.259 where: short stacking energy: -58.466 Base-Backbone interact. energy: -0.232 local terms energy: -68.598045 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -11.711 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -15.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -107.391657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.391657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.391657 (E_RNA) where: Base-Base interactions energy: -37.103 where: short stacking energy: -37.103 Base-Backbone interact. energy: -0.003 local terms energy: -70.286019 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -13.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -93.304687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.304687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.304687 (E_RNA) where: Base-Base interactions energy: -42.312 where: short stacking energy: -29.040 Base-Backbone interact. energy: 1.244 local terms energy: -52.236078 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -9.877 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: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -84.797950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.797950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.797950 (E_RNA) where: Base-Base interactions energy: -32.428 where: short stacking energy: -32.428 Base-Backbone interact. energy: -0.124 local terms energy: -52.245929 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -5.004 tors. eta vs tors. theta energy: -4.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -90.962956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.962956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.962956 (E_RNA) where: Base-Base interactions energy: -34.555 where: short stacking energy: -33.273 Base-Backbone interact. energy: -0.296 local terms energy: -56.112352 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -11.485 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -10.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -83.811095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.811095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.811095 (E_RNA) where: Base-Base interactions energy: -33.704 where: short stacking energy: -33.704 Base-Backbone interact. energy: -0.018 local terms energy: -50.089211 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -9.082 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -7.093 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: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -82.540698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.540698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.540698 (E_RNA) where: Base-Base interactions energy: -33.736 where: short stacking energy: -33.736 Base-Backbone interact. energy: 0.192 local terms energy: -48.997315 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -11.196 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -73.489710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.489710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.489710 (E_RNA) where: Base-Base interactions energy: -23.031 where: short stacking energy: -23.031 Base-Backbone interact. energy: -0.069 local terms energy: -50.389395 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -2.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -60.356957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.356957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.356957 (E_RNA) where: Base-Base interactions energy: -23.163 where: short stacking energy: -23.163 Base-Backbone interact. energy: -0.410 local terms energy: -36.783730 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -5.886 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: 1.442 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: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -125.718056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.718056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.718056 (E_RNA) where: Base-Base interactions energy: -52.712 where: short stacking energy: -52.712 Base-Backbone interact. energy: -0.001 local terms energy: -73.004890 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -9.457 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: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -128.897051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.897051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.897051 (E_RNA) where: Base-Base interactions energy: -54.132 where: short stacking energy: -54.132 Base-Backbone interact. energy: -0.088 local terms energy: -74.677553 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -16.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -105.227614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.227614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.227614 (E_RNA) where: Base-Base interactions energy: -45.746 where: short stacking energy: -37.517 Base-Backbone interact. energy: -0.297 local terms energy: -59.184388 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -8.401 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: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -100.283052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.283052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.283052 (E_RNA) where: Base-Base interactions energy: -42.379 where: short stacking energy: -42.579 Base-Backbone interact. energy: -0.047 local terms energy: -57.856450 where: bonds (distance) C4'-P energy: -11.509 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -7.623 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: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -83.444637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.444637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.444637 (E_RNA) where: Base-Base interactions energy: -34.523 where: short stacking energy: -34.523 Base-Backbone interact. energy: -0.182 local terms energy: -48.739363 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -11.259 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -87.462688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.462688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.462688 (E_RNA) where: Base-Base interactions energy: -31.009 where: short stacking energy: -30.153 Base-Backbone interact. energy: -0.081 local terms energy: -56.372889 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -10.497 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -8.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -81.258596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.258596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.258596 (E_RNA) where: Base-Base interactions energy: -28.887 where: short stacking energy: -18.478 Base-Backbone interact. energy: -0.231 local terms energy: -52.140722 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -11.249 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -1.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -82.093828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.093828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.093828 (E_RNA) where: Base-Base interactions energy: -26.687 where: short stacking energy: -26.687 Base-Backbone interact. energy: -0.249 local terms energy: -55.158487 where: bonds (distance) C4'-P energy: -11.317 bonds (distance) P-C4' energy: -11.560 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -8.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -74.521493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.521493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.521493 (E_RNA) where: Base-Base interactions energy: -27.185 where: short stacking energy: -26.549 Base-Backbone interact. energy: -0.151 local terms energy: -47.184813 where: bonds (distance) C4'-P energy: -10.274 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -8.717 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -2.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -84.677807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.677807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.677807 (E_RNA) where: Base-Base interactions energy: -30.762 where: short stacking energy: -30.762 Base-Backbone interact. energy: -0.000 local terms energy: -53.915544 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -3.559 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -13.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -130.473507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.473507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.473507 (E_RNA) where: Base-Base interactions energy: -61.139 where: short stacking energy: -61.139 Base-Backbone interact. energy: -0.000 local terms energy: -69.334055 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -18.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -127.632668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.632668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.632668 (E_RNA) where: Base-Base interactions energy: -65.650 where: short stacking energy: -52.198 Base-Backbone interact. energy: -0.000 local terms energy: -61.982470 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -119.482700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.482700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.482700 (E_RNA) where: Base-Base interactions energy: -48.835 where: short stacking energy: -42.722 Base-Backbone interact. energy: -0.074 local terms energy: -70.573172 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -13.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -97.891053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.891053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.891053 (E_RNA) where: Base-Base interactions energy: -43.633 where: short stacking energy: -35.314 Base-Backbone interact. energy: -0.111 local terms energy: -54.146766 where: bonds (distance) C4'-P energy: -11.687 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -3.521 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: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -92.207954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.207954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.207954 (E_RNA) where: Base-Base interactions energy: -38.458 where: short stacking energy: -29.021 Base-Backbone interact. energy: 0.108 local terms energy: -53.857918 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -7.182 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: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -81.164756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.164756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.164756 (E_RNA) where: Base-Base interactions energy: -31.118 where: short stacking energy: -31.118 Base-Backbone interact. energy: 1.051 local terms energy: -51.097895 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -6.928 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: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -80.773149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.773149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.773149 (E_RNA) where: Base-Base interactions energy: -29.125 where: short stacking energy: -27.853 Base-Backbone interact. energy: -0.047 local terms energy: -51.601177 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -11.604 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -4.078 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: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -77.619401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.619401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.619401 (E_RNA) where: Base-Base interactions energy: -28.744 where: short stacking energy: -28.744 Base-Backbone interact. energy: -0.041 local terms energy: -48.834819 where: bonds (distance) C4'-P energy: -8.940 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -9.434 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -7.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -71.102168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.102168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.102168 (E_RNA) where: Base-Base interactions energy: -19.932 where: short stacking energy: -18.786 Base-Backbone interact. energy: -0.102 local terms energy: -51.068411 where: bonds (distance) C4'-P energy: -10.999 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -11.405 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -63.481515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.481515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.481515 (E_RNA) where: Base-Base interactions energy: -19.290 where: short stacking energy: -19.290 Base-Backbone interact. energy: -0.168 local terms energy: -44.023409 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -12.099 flat angles C4'-P-C4' energy: -3.166 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -6.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -120.635184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.635184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.635184 (E_RNA) where: Base-Base interactions energy: -49.039 where: short stacking energy: -49.039 Base-Backbone interact. energy: -0.004 local terms energy: -71.591804 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -12.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -121.315904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.315904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.315904 (E_RNA) where: Base-Base interactions energy: -59.116 where: short stacking energy: -46.188 Base-Backbone interact. energy: -0.099 local terms energy: -62.100657 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -122.119211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.119211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.119211 (E_RNA) where: Base-Base interactions energy: -50.595 where: short stacking energy: -50.595 Base-Backbone interact. energy: -0.001 local terms energy: -71.523581 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -16.567 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: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -82.363954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.363954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.363954 (E_RNA) where: Base-Base interactions energy: -25.641 where: short stacking energy: -21.999 Base-Backbone interact. energy: -0.282 local terms energy: -56.440894 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -5.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -87.293120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.293120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.293120 (E_RNA) where: Base-Base interactions energy: -35.210 where: short stacking energy: -33.130 Base-Backbone interact. energy: -0.100 local terms energy: -51.984083 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -11.930 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -4.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -86.124456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.124456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.124456 (E_RNA) where: Base-Base interactions energy: -34.713 where: short stacking energy: -34.713 Base-Backbone interact. energy: -0.025 local terms energy: -51.386180 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -9.310 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: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -75.988802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.988802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.988802 (E_RNA) where: Base-Base interactions energy: -28.110 where: short stacking energy: -25.457 Base-Backbone interact. energy: -0.305 local terms energy: -47.574520 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -11.588 flat angles P-C4'-P energy: -7.613 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: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -91.799819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.799819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.799819 (E_RNA) where: Base-Base interactions energy: -42.291 where: short stacking energy: -42.291 Base-Backbone interact. energy: -0.073 local terms energy: -49.435595 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -11.035 flat angles C4'-P-C4' energy: -10.350 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -8.292 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: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -76.087174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.087174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.087174 (E_RNA) where: Base-Base interactions energy: -26.097 where: short stacking energy: -26.097 Base-Backbone interact. energy: -0.176 local terms energy: -49.813613 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -8.492 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -6.818 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: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -73.181442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.181442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.181442 (E_RNA) where: Base-Base interactions energy: -30.520 where: short stacking energy: -30.520 Base-Backbone interact. energy: 0.588 local terms energy: -43.249401 where: bonds (distance) C4'-P energy: -7.992 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -7.700 flat angles P-C4'-P energy: -4.753 tors. eta vs tors. theta energy: -5.549 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: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -117.110931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.110931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.110931 (E_RNA) where: Base-Base interactions energy: -47.618 where: short stacking energy: -47.618 Base-Backbone interact. energy: -0.043 local terms energy: -69.450116 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -10.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -114.782199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.782199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.782199 (E_RNA) where: Base-Base interactions energy: -46.058 where: short stacking energy: -46.058 Base-Backbone interact. energy: -0.000 local terms energy: -68.723834 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -12.963 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: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -112.261810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.261810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.261810 (E_RNA) where: Base-Base interactions energy: -42.330 where: short stacking energy: -42.329 Base-Backbone interact. energy: -0.082 local terms energy: -69.849747 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -14.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -96.414951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.414951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.414951 (E_RNA) where: Base-Base interactions energy: -42.376 where: short stacking energy: -42.376 Base-Backbone interact. energy: 2.137 local terms energy: -56.176079 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -12.317 flat angles C4'-P-C4' energy: -10.999 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -9.442 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: 414 Temperature: 1.100000 Total energy: -96.011544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.011544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.011544 (E_RNA) where: Base-Base interactions energy: -38.922 where: short stacking energy: -38.864 Base-Backbone interact. energy: -0.179 local terms energy: -56.910833 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -11.038 flat angles C4'-P-C4' energy: -10.090 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -10.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -86.219420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.219420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.219420 (E_RNA) where: Base-Base interactions energy: -30.362 where: short stacking energy: -30.362 Base-Backbone interact. energy: -0.348 local terms energy: -55.508997 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -8.811 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -5.949 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: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -81.234726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.234726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.234726 (E_RNA) where: Base-Base interactions energy: -31.671 where: short stacking energy: -22.290 Base-Backbone interact. energy: 0.471 local terms energy: -50.035063 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -10.094 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: 0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -74.621053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.621053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.621053 (E_RNA) where: Base-Base interactions energy: -20.108 where: short stacking energy: -20.108 Base-Backbone interact. energy: 0.120 local terms energy: -54.633030 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -10.075 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: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -71.631279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.631279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.631279 (E_RNA) where: Base-Base interactions energy: -26.350 where: short stacking energy: -25.758 Base-Backbone interact. energy: -0.216 local terms energy: -45.065588 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -12.274 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: 0.659 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: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -81.505715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.505715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.505715 (E_RNA) where: Base-Base interactions energy: -31.200 where: short stacking energy: -31.200 Base-Backbone interact. energy: -0.008 local terms energy: -50.298485 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -10.113 flat angles P-C4'-P energy: -5.413 tors. eta vs tors. theta energy: -6.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -122.535069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.535069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.535069 (E_RNA) where: Base-Base interactions energy: -53.054 where: short stacking energy: -53.054 Base-Backbone interact. energy: -0.002 local terms energy: -69.479853 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -17.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -117.611358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.611358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.611358 (E_RNA) where: Base-Base interactions energy: -54.448 where: short stacking energy: -53.460 Base-Backbone interact. energy: -0.081 local terms energy: -63.082576 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -91.699013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.699013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.699013 (E_RNA) where: Base-Base interactions energy: -33.402 where: short stacking energy: -33.402 Base-Backbone interact. energy: -0.112 local terms energy: -58.184789 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -6.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -91.327608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.327608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.327608 (E_RNA) where: Base-Base interactions energy: -36.555 where: short stacking energy: -36.555 Base-Backbone interact. energy: -0.061 local terms energy: -54.711654 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -2.079 tors. eta vs tors. theta energy: -6.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -93.967216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.967216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.967216 (E_RNA) where: Base-Base interactions energy: -37.557 where: short stacking energy: -37.557 Base-Backbone interact. energy: -0.809 local terms energy: -55.601309 where: bonds (distance) C4'-P energy: -11.083 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -8.882 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -10.329 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: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -95.941420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.941420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.941420 (E_RNA) where: Base-Base interactions energy: -34.779 where: short stacking energy: -33.099 Base-Backbone interact. energy: -0.204 local terms energy: -60.958414 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -11.245 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: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -76.024275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.024275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.024275 (E_RNA) where: Base-Base interactions energy: -22.225 where: short stacking energy: -22.225 Base-Backbone interact. energy: -0.094 local terms energy: -53.705082 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -11.310 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -2.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -81.626226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.626226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.626226 (E_RNA) where: Base-Base interactions energy: -28.147 where: short stacking energy: -28.947 Base-Backbone interact. energy: -0.004 local terms energy: -53.475535 where: bonds (distance) C4'-P energy: -11.649 bonds (distance) P-C4' energy: -10.650 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -7.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -69.560979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.560979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.560979 (E_RNA) where: Base-Base interactions energy: -19.942 where: short stacking energy: -19.651 Base-Backbone interact. energy: -0.700 local terms energy: -48.919281 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -11.612 flat angles C4'-P-C4' energy: -8.491 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -4.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -71.740411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.740411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.740411 (E_RNA) where: Base-Base interactions energy: -27.779 where: short stacking energy: -23.671 Base-Backbone interact. energy: -0.150 local terms energy: -43.810960 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -10.010 flat angles C4'-P-C4' energy: -7.422 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -4.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -132.124935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.124935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.124935 (E_RNA) where: Base-Base interactions energy: -58.688 where: short stacking energy: -58.688 Base-Backbone interact. energy: 1.969 local terms energy: -75.405238 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -16.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -117.171587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.171587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.171587 (E_RNA) where: Base-Base interactions energy: -57.736 where: short stacking energy: -53.772 Base-Backbone interact. energy: -0.105 local terms energy: -59.330912 where: bonds (distance) C4'-P energy: -11.457 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -11.768 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -12.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -105.648532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.648532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.648532 (E_RNA) where: Base-Base interactions energy: -45.868 where: short stacking energy: -45.868 Base-Backbone interact. energy: 1.708 local terms energy: -61.489235 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -12.699 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -6.684 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: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -95.082548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.082548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.082548 (E_RNA) where: Base-Base interactions energy: -33.693 where: short stacking energy: -33.693 Base-Backbone interact. energy: -0.204 local terms energy: -61.184742 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -5.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -92.379796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.379796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.379796 (E_RNA) where: Base-Base interactions energy: -40.466 where: short stacking energy: -40.466 Base-Backbone interact. energy: -0.165 local terms energy: -51.749585 where: bonds (distance) C4'-P energy: -11.483 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -8.030 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -8.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -81.993721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.993721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.993721 (E_RNA) where: Base-Base interactions energy: -25.790 where: short stacking energy: -26.056 Base-Backbone interact. energy: 1.744 local terms energy: -57.947738 where: bonds (distance) C4'-P energy: -10.137 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -5.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -78.991375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.991375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.991375 (E_RNA) where: Base-Base interactions energy: -30.818 where: short stacking energy: -30.818 Base-Backbone interact. energy: -0.071 local terms energy: -48.102029 where: bonds (distance) C4'-P energy: -10.946 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -9.140 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -5.062 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: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -98.068795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.068795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.068795 (E_RNA) where: Base-Base interactions energy: -40.585 where: short stacking energy: -34.215 Base-Backbone interact. energy: -0.203 local terms energy: -57.280855 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -6.549 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: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -79.010458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.010458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.010458 (E_RNA) where: Base-Base interactions energy: -32.707 where: short stacking energy: -32.707 Base-Backbone interact. energy: -0.149 local terms energy: -46.155132 where: bonds (distance) C4'-P energy: -8.055 bonds (distance) P-C4' energy: -9.999 flat angles C4'-P-C4' energy: -10.765 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -8.051 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: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -76.700552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.700552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.700552 (E_RNA) where: Base-Base interactions energy: -29.188 where: short stacking energy: -19.141 Base-Backbone interact. energy: -0.095 local terms energy: -47.417847 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -4.332 tors. eta vs tors. theta energy: 0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -127.443843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.443843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.443843 (E_RNA) where: Base-Base interactions energy: -59.525 where: short stacking energy: -59.525 Base-Backbone interact. energy: -0.002 local terms energy: -67.916775 where: bonds (distance) C4'-P energy: -11.098 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -18.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -119.218318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.218318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.218318 (E_RNA) where: Base-Base interactions energy: -51.979 where: short stacking energy: -48.739 Base-Backbone interact. energy: -0.019 local terms energy: -67.220312 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -14.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -94.293961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.293961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.293961 (E_RNA) where: Base-Base interactions energy: -42.674 where: short stacking energy: -42.457 Base-Backbone interact. energy: -0.295 local terms energy: -51.324791 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -12.647 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -107.795291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.795291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.795291 (E_RNA) where: Base-Base interactions energy: -42.377 where: short stacking energy: -42.377 Base-Backbone interact. energy: -0.131 local terms energy: -65.286447 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -12.370 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: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -108.275038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.275038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.275038 (E_RNA) where: Base-Base interactions energy: -49.154 where: short stacking energy: -49.154 Base-Backbone interact. energy: -0.113 local terms energy: -59.007989 where: bonds (distance) C4'-P energy: -9.732 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -12.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -86.924941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.924941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.924941 (E_RNA) where: Base-Base interactions energy: -36.353 where: short stacking energy: -30.643 Base-Backbone interact. energy: 1.258 local terms energy: -51.829631 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -10.389 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -4.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -82.521215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.521215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.521215 (E_RNA) where: Base-Base interactions energy: -33.374 where: short stacking energy: -33.374 Base-Backbone interact. energy: -0.096 local terms energy: -49.051233 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -7.020 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -4.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -82.879149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.879149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.879149 (E_RNA) where: Base-Base interactions energy: -28.173 where: short stacking energy: -28.173 Base-Backbone interact. energy: -0.018 local terms energy: -54.687399 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -10.327 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -75.057798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.057798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.057798 (E_RNA) where: Base-Base interactions energy: -26.056 where: short stacking energy: -25.197 Base-Backbone interact. energy: 0.083 local terms energy: -49.084763 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -8.796 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -3.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -74.467148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.467148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.467148 (E_RNA) where: Base-Base interactions energy: -31.848 where: short stacking energy: -31.848 Base-Backbone interact. energy: -0.265 local terms energy: -42.354362 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -10.579 flat angles C4'-P-C4' energy: -8.192 flat angles P-C4'-P energy: -9.544 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: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -123.620615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.620615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.620615 (E_RNA) where: Base-Base interactions energy: -53.357 where: short stacking energy: -53.357 Base-Backbone interact. energy: -0.048 local terms energy: -70.215517 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -13.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -129.900480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.900480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.900480 (E_RNA) where: Base-Base interactions energy: -62.231 where: short stacking energy: -62.231 Base-Backbone interact. energy: -0.007 local terms energy: -67.662701 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -114.543394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.543394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.543394 (E_RNA) where: Base-Base interactions energy: -46.105 where: short stacking energy: -46.105 Base-Backbone interact. energy: -0.061 local terms energy: -68.377773 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -15.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -92.081528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.081528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.081528 (E_RNA) where: Base-Base interactions energy: -36.586 where: short stacking energy: -36.457 Base-Backbone interact. energy: -0.094 local terms energy: -55.401254 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -3.020 tors. eta vs tors. theta energy: -6.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -91.335051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.335051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.335051 (E_RNA) where: Base-Base interactions energy: -37.097 where: short stacking energy: -37.197 Base-Backbone interact. energy: 0.660 local terms energy: -54.898140 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -10.899 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -4.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -90.091970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.091970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.091970 (E_RNA) where: Base-Base interactions energy: -29.790 where: short stacking energy: -29.790 Base-Backbone interact. energy: -0.019 local terms energy: -60.282388 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -11.827 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: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -76.953087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.953087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.953087 (E_RNA) where: Base-Base interactions energy: -26.028 where: short stacking energy: -26.028 Base-Backbone interact. energy: -0.215 local terms energy: -50.710415 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -10.884 flat angles C4'-P-C4' energy: -13.592 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -78.189493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.189493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.189493 (E_RNA) where: Base-Base interactions energy: -31.826 where: short stacking energy: -31.826 Base-Backbone interact. energy: -0.234 local terms energy: -46.129366 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -10.200 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -0.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -71.228263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.228263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.228263 (E_RNA) where: Base-Base interactions energy: -27.968 where: short stacking energy: -26.144 Base-Backbone interact. energy: -0.480 local terms energy: -42.780012 where: bonds (distance) C4'-P energy: -8.117 bonds (distance) P-C4' energy: -10.934 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -0.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -64.251526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.251526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.251526 (E_RNA) where: Base-Base interactions energy: -11.041 where: short stacking energy: -11.041 Base-Backbone interact. energy: 0.805 local terms energy: -54.014955 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -10.968 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -9.033 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: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -133.044217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.044217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.044217 (E_RNA) where: Base-Base interactions energy: -58.144 where: short stacking energy: -58.144 Base-Backbone interact. energy: -0.009 local terms energy: -74.890569 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -17.809 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: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -124.064455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.064455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.064455 (E_RNA) where: Base-Base interactions energy: -59.542 where: short stacking energy: -59.539 Base-Backbone interact. energy: -0.008 local terms energy: -64.514629 where: bonds (distance) C4'-P energy: -11.376 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -8.522 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: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -95.776156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.776156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.776156 (E_RNA) where: Base-Base interactions energy: -35.994 where: short stacking energy: -33.935 Base-Backbone interact. energy: -0.070 local terms energy: -59.712233 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -10.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -94.264087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.264087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.264087 (E_RNA) where: Base-Base interactions energy: -36.753 where: short stacking energy: -31.213 Base-Backbone interact. energy: -0.086 local terms energy: -57.425241 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -6.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -97.786574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.786574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.786574 (E_RNA) where: Base-Base interactions energy: -39.485 where: short stacking energy: -39.325 Base-Backbone interact. energy: -0.021 local terms energy: -58.280657 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -11.033 flat angles P-C4'-P energy: -8.551 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: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -96.350213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.350213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.350213 (E_RNA) where: Base-Base interactions energy: -40.410 where: short stacking energy: -40.410 Base-Backbone interact. energy: -0.035 local terms energy: -55.904650 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -0.619 tors. eta vs tors. theta energy: -8.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -82.027120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.027120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.027120 (E_RNA) where: Base-Base interactions energy: -28.303 where: short stacking energy: -28.303 Base-Backbone interact. energy: -0.147 local terms energy: -53.576690 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: -8.970 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: 419 Temperature: 1.250000 Total energy: -88.688401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.688401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.688401 (E_RNA) where: Base-Base interactions energy: -35.170 where: short stacking energy: -35.170 Base-Backbone interact. energy: -0.020 local terms energy: -53.498778 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -10.697 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -8.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -73.358458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.358458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.358458 (E_RNA) where: Base-Base interactions energy: -36.272 where: short stacking energy: -24.942 Base-Backbone interact. energy: 1.701 local terms energy: -38.788262 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -4.209 flat angles P-C4'-P energy: -1.933 tors. eta vs tors. theta energy: -4.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -69.085058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.085058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.085058 (E_RNA) where: Base-Base interactions energy: -22.244 where: short stacking energy: -22.244 Base-Backbone interact. energy: 0.025 local terms energy: -46.865972 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -6.465 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -3.617 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: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -130.763128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.763128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.763128 (E_RNA) where: Base-Base interactions energy: -62.419 where: short stacking energy: -42.409 Base-Backbone interact. energy: -0.072 local terms energy: -68.272387 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -10.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -110.741266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.741266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.741266 (E_RNA) where: Base-Base interactions energy: -47.619 where: short stacking energy: -47.619 Base-Backbone interact. energy: -0.045 local terms energy: -63.076654 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -13.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -123.681630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.681630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.681630 (E_RNA) where: Base-Base interactions energy: -51.381 where: short stacking energy: -51.381 Base-Backbone interact. energy: -0.000 local terms energy: -72.299854 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -16.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -97.641768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.641768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.641768 (E_RNA) where: Base-Base interactions energy: -44.135 where: short stacking energy: -34.530 Base-Backbone interact. energy: -0.251 local terms energy: -53.255824 where: bonds (distance) C4'-P energy: -12.005 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -5.801 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: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -101.442521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.442521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.442521 (E_RNA) where: Base-Base interactions energy: -32.792 where: short stacking energy: -32.792 Base-Backbone interact. energy: -0.007 local terms energy: -68.643151 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -13.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -87.417079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.417079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.417079 (E_RNA) where: Base-Base interactions energy: -33.173 where: short stacking energy: -33.173 Base-Backbone interact. energy: -0.123 local terms energy: -54.120886 where: bonds (distance) C4'-P energy: -8.688 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -77.904155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.904155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.904155 (E_RNA) where: Base-Base interactions energy: -22.753 where: short stacking energy: -22.753 Base-Backbone interact. energy: -0.093 local terms energy: -55.057243 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -8.203 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: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -73.645974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.645974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.645974 (E_RNA) where: Base-Base interactions energy: -23.928 where: short stacking energy: -19.253 Base-Backbone interact. energy: -0.561 local terms energy: -49.157229 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -6.319 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: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -80.559051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.559051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.559051 (E_RNA) where: Base-Base interactions energy: -27.252 where: short stacking energy: -27.252 Base-Backbone interact. energy: -0.096 local terms energy: -53.211292 where: bonds (distance) C4'-P energy: -11.422 bonds (distance) P-C4' energy: -11.625 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -5.303 tors. eta vs tors. theta energy: -9.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -65.647434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.647434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.647434 (E_RNA) where: Base-Base interactions energy: -24.931 where: short stacking energy: -24.931 Base-Backbone interact. energy: -0.581 local terms energy: -40.135179 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -6.921 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: 2.745 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: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -136.058874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.058874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.058874 (E_RNA) where: Base-Base interactions energy: -60.665 where: short stacking energy: -60.665 Base-Backbone interact. energy: -0.274 local terms energy: -75.119809 where: bonds (distance) C4'-P energy: -12.058 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -18.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -111.148153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.148153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.148153 (E_RNA) where: Base-Base interactions energy: -48.539 where: short stacking energy: -46.423 Base-Backbone interact. energy: -0.082 local terms energy: -62.526679 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -9.307 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: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -108.771318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.771318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.771318 (E_RNA) where: Base-Base interactions energy: -48.032 where: short stacking energy: -48.032 Base-Backbone interact. energy: -0.910 local terms energy: -59.829561 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -11.915 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -12.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -95.390987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.390987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.390987 (E_RNA) where: Base-Base interactions energy: -38.082 where: short stacking energy: -36.902 Base-Backbone interact. energy: -0.111 local terms energy: -57.198244 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -10.747 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -10.414 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: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -98.494256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.494256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.494256 (E_RNA) where: Base-Base interactions energy: -36.851 where: short stacking energy: -36.406 Base-Backbone interact. energy: -0.014 local terms energy: -61.629645 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -8.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -85.825255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.825255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.825255 (E_RNA) where: Base-Base interactions energy: -34.037 where: short stacking energy: -33.910 Base-Backbone interact. energy: -0.090 local terms energy: -51.698173 where: bonds (distance) C4'-P energy: -10.689 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -8.246 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: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -78.254562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.254562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.254562 (E_RNA) where: Base-Base interactions energy: -26.764 where: short stacking energy: -23.117 Base-Backbone interact. energy: -0.156 local terms energy: -51.334632 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -12.329 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -8.274 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: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -82.532521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.532521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.532521 (E_RNA) where: Base-Base interactions energy: -26.551 where: short stacking energy: -26.551 Base-Backbone interact. energy: -0.066 local terms energy: -55.915615 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -4.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -66.097330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.097330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.097330 (E_RNA) where: Base-Base interactions energy: -25.475 where: short stacking energy: -25.475 Base-Backbone interact. energy: -0.428 local terms energy: -40.194126 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -6.830 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: 0.707 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: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -67.795174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.795174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.795174 (E_RNA) where: Base-Base interactions energy: -23.189 where: short stacking energy: -23.189 Base-Backbone interact. energy: -0.103 local terms energy: -44.503782 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -11.117 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -3.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -125.962545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.962545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.962545 (E_RNA) where: Base-Base interactions energy: -51.557 where: short stacking energy: -51.557 Base-Backbone interact. energy: -0.000 local terms energy: -74.404989 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -17.978 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: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -124.966361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.966361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.966361 (E_RNA) where: Base-Base interactions energy: -55.843 where: short stacking energy: -55.843 Base-Backbone interact. energy: -0.082 local terms energy: -69.041354 where: bonds (distance) C4'-P energy: -9.756 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -18.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -109.655449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.655449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.655449 (E_RNA) where: Base-Base interactions energy: -35.751 where: short stacking energy: -35.751 Base-Backbone interact. energy: 0.299 local terms energy: -74.204076 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -13.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -91.564637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.564637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.564637 (E_RNA) where: Base-Base interactions energy: -34.572 where: short stacking energy: -34.572 Base-Backbone interact. energy: -0.202 local terms energy: -56.790615 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -6.429 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: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -94.940592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.940592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.940592 (E_RNA) where: Base-Base interactions energy: -41.307 where: short stacking energy: -34.613 Base-Backbone interact. energy: -0.138 local terms energy: -53.495862 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -12.208 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -83.014955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.014955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.014955 (E_RNA) where: Base-Base interactions energy: -33.448 where: short stacking energy: -33.448 Base-Backbone interact. energy: -0.327 local terms energy: -49.240184 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -11.750 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -5.080 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -83.993713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.993713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.993713 (E_RNA) where: Base-Base interactions energy: -29.702 where: short stacking energy: -29.702 Base-Backbone interact. energy: -0.085 local terms energy: -54.206355 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -12.312 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: -5.903 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: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -73.992335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.992335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.992335 (E_RNA) where: Base-Base interactions energy: -23.265 where: short stacking energy: -23.265 Base-Backbone interact. energy: -0.168 local terms energy: -50.559042 where: bonds (distance) C4'-P energy: -10.250 bonds (distance) P-C4' energy: -10.754 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -9.589 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: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -72.070274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.070274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.070274 (E_RNA) where: Base-Base interactions energy: -21.567 where: short stacking energy: -21.567 Base-Backbone interact. energy: -0.049 local terms energy: -50.454234 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -0.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -70.280993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.280993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.280993 (E_RNA) where: Base-Base interactions energy: -21.090 where: short stacking energy: -21.090 Base-Backbone interact. energy: -0.013 local terms energy: -49.178124 where: bonds (distance) C4'-P energy: -11.479 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -2.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -129.053713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.053713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.053713 (E_RNA) where: Base-Base interactions energy: -55.525 where: short stacking energy: -55.525 Base-Backbone interact. energy: -0.000 local terms energy: -73.528142 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -17.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -119.838234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.838234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.838234 (E_RNA) where: Base-Base interactions energy: -56.922 where: short stacking energy: -47.065 Base-Backbone interact. energy: -0.039 local terms energy: -62.877872 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -12.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -120.258274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.258274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.258274 (E_RNA) where: Base-Base interactions energy: -54.716 where: short stacking energy: -52.919 Base-Backbone interact. energy: -0.098 local terms energy: -65.443870 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -105.739321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.739321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.739321 (E_RNA) where: Base-Base interactions energy: -44.892 where: short stacking energy: -41.458 Base-Backbone interact. energy: -0.039 local terms energy: -60.807861 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -10.355 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: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -96.822213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.822213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.822213 (E_RNA) where: Base-Base interactions energy: -37.582 where: short stacking energy: -37.582 Base-Backbone interact. energy: -0.005 local terms energy: -59.234710 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -7.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -87.267768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.267768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.267768 (E_RNA) where: Base-Base interactions energy: -30.131 where: short stacking energy: -30.131 Base-Backbone interact. energy: -0.015 local terms energy: -57.121464 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -7.722 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: 423 Temperature: 1.200000 Total energy: -80.791088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.791088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.791088 (E_RNA) where: Base-Base interactions energy: -30.260 where: short stacking energy: -29.566 Base-Backbone interact. energy: -0.352 local terms energy: -50.179077 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -8.167 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -4.526 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: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -85.161212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.161212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.161212 (E_RNA) where: Base-Base interactions energy: -25.878 where: short stacking energy: -23.812 Base-Backbone interact. energy: -0.019 local terms energy: -59.264440 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -6.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -69.430591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.430591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.430591 (E_RNA) where: Base-Base interactions energy: -20.334 where: short stacking energy: -20.334 Base-Backbone interact. energy: -0.165 local terms energy: -48.931965 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -0.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -61.590801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.590801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.590801 (E_RNA) where: Base-Base interactions energy: -20.784 where: short stacking energy: -11.630 Base-Backbone interact. energy: -0.132 local terms energy: -40.675514 where: bonds (distance) C4'-P energy: -7.923 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: 2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -120.813726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.813726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.813726 (E_RNA) where: Base-Base interactions energy: -54.449 where: short stacking energy: -42.793 Base-Backbone interact. energy: -0.129 local terms energy: -66.235212 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -12.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -107.801685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.801685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.801685 (E_RNA) where: Base-Base interactions energy: -45.222 where: short stacking energy: -45.222 Base-Backbone interact. energy: -0.132 local terms energy: -62.446927 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -12.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -122.121779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.121779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.121779 (E_RNA) where: Base-Base interactions energy: -66.162 where: short stacking energy: -49.509 Base-Backbone interact. energy: 2.804 local terms energy: -58.763345 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -13.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -96.129050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.129050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.129050 (E_RNA) where: Base-Base interactions energy: -39.361 where: short stacking energy: -32.506 Base-Backbone interact. energy: -0.210 local terms energy: -56.557830 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -9.559 flat angles P-C4'-P energy: -10.064 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: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -92.914893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.914893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.914893 (E_RNA) where: Base-Base interactions energy: -34.425 where: short stacking energy: -34.425 Base-Backbone interact. energy: -0.173 local terms energy: -58.316679 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -10.654 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -9.581 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: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -86.679072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.679072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.679072 (E_RNA) where: Base-Base interactions energy: -34.214 where: short stacking energy: -33.629 Base-Backbone interact. energy: -0.051 local terms energy: -52.414057 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -11.468 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -11.761 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: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -78.044664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.044664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.044664 (E_RNA) where: Base-Base interactions energy: -22.724 where: short stacking energy: -22.724 Base-Backbone interact. energy: -0.138 local terms energy: -55.182252 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -78.293924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.293924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.293924 (E_RNA) where: Base-Base interactions energy: -24.617 where: short stacking energy: -24.523 Base-Backbone interact. energy: -0.138 local terms energy: -53.538225 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -10.992 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -6.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -71.597035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.597035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.597035 (E_RNA) where: Base-Base interactions energy: -22.509 where: short stacking energy: -22.509 Base-Backbone interact. energy: -0.269 local terms energy: -48.818908 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -8.583 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -0.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -67.144030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.144030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.144030 (E_RNA) where: Base-Base interactions energy: -19.139 where: short stacking energy: -19.139 Base-Backbone interact. energy: -0.050 local terms energy: -47.955456 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -10.425 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -1.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -127.578099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.578099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.578099 (E_RNA) where: Base-Base interactions energy: -63.192 where: short stacking energy: -48.658 Base-Backbone interact. energy: -0.040 local terms energy: -64.346544 where: bonds (distance) C4'-P energy: -11.773 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: -14.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -129.669818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.669818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.669818 (E_RNA) where: Base-Base interactions energy: -58.682 where: short stacking energy: -58.682 Base-Backbone interact. energy: -0.062 local terms energy: -70.925759 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -19.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -115.511526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.511526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.511526 (E_RNA) where: Base-Base interactions energy: -50.319 where: short stacking energy: -44.580 Base-Backbone interact. energy: -0.549 local terms energy: -64.643929 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -11.495 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -10.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -100.835582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.835582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.835582 (E_RNA) where: Base-Base interactions energy: -44.715 where: short stacking energy: -44.715 Base-Backbone interact. energy: -0.115 local terms energy: -56.005711 where: bonds (distance) C4'-P energy: -10.151 bonds (distance) P-C4' energy: -12.234 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -10.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -92.666830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.666830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.666830 (E_RNA) where: Base-Base interactions energy: -31.660 where: short stacking energy: -28.374 Base-Backbone interact. energy: -0.171 local terms energy: -60.836306 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -86.082175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.082175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.082175 (E_RNA) where: Base-Base interactions energy: -33.402 where: short stacking energy: -33.345 Base-Backbone interact. energy: -0.123 local terms energy: -52.556523 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -8.567 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: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -80.928029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.928029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.928029 (E_RNA) where: Base-Base interactions energy: -26.435 where: short stacking energy: -25.922 Base-Backbone interact. energy: 0.643 local terms energy: -55.136381 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -2.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -71.655915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.655915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.655915 (E_RNA) where: Base-Base interactions energy: -21.800 where: short stacking energy: -21.800 Base-Backbone interact. energy: -0.129 local terms energy: -49.727154 where: bonds (distance) C4'-P energy: -9.699 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -11.853 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: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -69.102836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.102836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.102836 (E_RNA) where: Base-Base interactions energy: -21.067 where: short stacking energy: -21.067 Base-Backbone interact. energy: 0.013 local terms energy: -48.048884 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -8.316 flat angles C4'-P-C4' energy: -9.644 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -3.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -69.841847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.841847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.841847 (E_RNA) where: Base-Base interactions energy: -21.607 where: short stacking energy: -21.427 Base-Backbone interact. energy: -0.947 local terms energy: -47.287466 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -10.457 flat angles C4'-P-C4' energy: -11.253 flat angles P-C4'-P energy: -11.026 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: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -138.796777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.796777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.796777 (E_RNA) where: Base-Base interactions energy: -60.850 where: short stacking energy: -59.791 Base-Backbone interact. energy: -0.057 local terms energy: -77.890317 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -111.805142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.805142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.805142 (E_RNA) where: Base-Base interactions energy: -49.561 where: short stacking energy: -48.680 Base-Backbone interact. energy: -0.001 local terms energy: -62.243334 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -10.277 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: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -120.106821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.106821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.106821 (E_RNA) where: Base-Base interactions energy: -51.976 where: short stacking energy: -51.976 Base-Backbone interact. energy: -0.005 local terms energy: -68.125531 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -12.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -98.595451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.595451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.595451 (E_RNA) where: Base-Base interactions energy: -34.313 where: short stacking energy: -33.990 Base-Backbone interact. energy: -0.159 local terms energy: -64.122851 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -7.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -83.071662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.071662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.071662 (E_RNA) where: Base-Base interactions energy: -28.333 where: short stacking energy: -24.209 Base-Backbone interact. energy: -0.160 local terms energy: -54.579303 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -2.134 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: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -91.004037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.004037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.004037 (E_RNA) where: Base-Base interactions energy: -37.133 where: short stacking energy: -37.133 Base-Backbone interact. energy: -0.107 local terms energy: -53.763741 where: bonds (distance) C4'-P energy: -10.026 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -7.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -73.252243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.252243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.252243 (E_RNA) where: Base-Base interactions energy: -26.798 where: short stacking energy: -21.861 Base-Backbone interact. energy: -0.164 local terms energy: -46.290542 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -12.315 flat angles C4'-P-C4' energy: -11.092 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: 0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -82.950036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.950036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.950036 (E_RNA) where: Base-Base interactions energy: -29.952 where: short stacking energy: -29.952 Base-Backbone interact. energy: -0.132 local terms energy: -52.865952 where: bonds (distance) C4'-P energy: -9.944 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -11.982 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -6.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -67.751916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.751916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.751916 (E_RNA) where: Base-Base interactions energy: -17.174 where: short stacking energy: -17.174 Base-Backbone interact. energy: -0.009 local terms energy: -50.569340 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -4.392 tors. eta vs tors. theta energy: -2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -64.804045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.804045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.804045 (E_RNA) where: Base-Base interactions energy: -19.533 where: short stacking energy: -19.533 Base-Backbone interact. energy: 0.468 local terms energy: -45.739862 where: bonds (distance) C4'-P energy: -8.539 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -121.055106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.055106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.055106 (E_RNA) where: Base-Base interactions energy: -52.375 where: short stacking energy: -52.375 Base-Backbone interact. energy: -0.003 local terms energy: -68.676962 where: bonds (distance) C4'-P energy: -9.099 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -17.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -106.095685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.095685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.095685 (E_RNA) where: Base-Base interactions energy: -40.867 where: short stacking energy: -35.234 Base-Backbone interact. energy: -0.010 local terms energy: -65.219481 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -11.826 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -10.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -111.544606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.544606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.544606 (E_RNA) where: Base-Base interactions energy: -48.087 where: short stacking energy: -48.087 Base-Backbone interact. energy: -0.019 local terms energy: -63.438321 where: bonds (distance) C4'-P energy: -11.948 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -10.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -105.659656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.659656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.659656 (E_RNA) where: Base-Base interactions energy: -47.274 where: short stacking energy: -46.302 Base-Backbone interact. energy: -0.453 local terms energy: -57.932483 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -12.324 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -8.426 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: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -106.887452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.887452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.887452 (E_RNA) where: Base-Base interactions energy: -41.578 where: short stacking energy: -38.321 Base-Backbone interact. energy: -0.455 local terms energy: -64.854633 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -8.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -94.928416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.928416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.928416 (E_RNA) where: Base-Base interactions energy: -29.395 where: short stacking energy: -21.765 Base-Backbone interact. energy: -0.147 local terms energy: -65.386583 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -6.864 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: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -75.008739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.008739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.008739 (E_RNA) where: Base-Base interactions energy: -22.395 where: short stacking energy: -21.715 Base-Backbone interact. energy: -0.144 local terms energy: -52.470418 where: bonds (distance) C4'-P energy: -8.947 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -12.231 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -4.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -72.244176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.244176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.244176 (E_RNA) where: Base-Base interactions energy: -20.633 where: short stacking energy: -13.072 Base-Backbone interact. energy: -0.191 local terms energy: -51.420073 where: bonds (distance) C4'-P energy: -9.798 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -1.877 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: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -72.721935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.721935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.721935 (E_RNA) where: Base-Base interactions energy: -24.822 where: short stacking energy: -24.822 Base-Backbone interact. energy: -0.118 local terms energy: -47.782048 where: bonds (distance) C4'-P energy: -10.974 bonds (distance) P-C4' energy: -10.676 flat angles C4'-P-C4' energy: -10.345 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -6.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -63.884169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.884169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.884169 (E_RNA) where: Base-Base interactions energy: -25.086 where: short stacking energy: -18.140 Base-Backbone interact. energy: 1.857 local terms energy: -40.654682 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -10.700 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -1.223 tors. eta vs tors. theta energy: -1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -121.526263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.526263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.526263 (E_RNA) where: Base-Base interactions energy: -53.774 where: short stacking energy: -53.774 Base-Backbone interact. energy: -0.082 local terms energy: -67.670370 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -11.803 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -13.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -117.266979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.266979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.266979 (E_RNA) where: Base-Base interactions energy: -51.214 where: short stacking energy: -51.214 Base-Backbone interact. energy: -0.049 local terms energy: -66.004030 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -14.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -108.626961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.626961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.626961 (E_RNA) where: Base-Base interactions energy: -49.333 where: short stacking energy: -49.333 Base-Backbone interact. energy: -0.039 local terms energy: -59.255019 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -10.018 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -12.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -91.967663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.967663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.967663 (E_RNA) where: Base-Base interactions energy: -34.769 where: short stacking energy: -34.769 Base-Backbone interact. energy: 0.106 local terms energy: -57.304364 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: -6.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -94.353172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.353172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.353172 (E_RNA) where: Base-Base interactions energy: -37.308 where: short stacking energy: -35.435 Base-Backbone interact. energy: -0.152 local terms energy: -56.893263 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -7.759 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: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -102.284931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.284931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.284931 (E_RNA) where: Base-Base interactions energy: -40.423 where: short stacking energy: -40.423 Base-Backbone interact. energy: -0.001 local terms energy: -61.860401 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -9.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -83.515775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.515775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.515775 (E_RNA) where: Base-Base interactions energy: -27.602 where: short stacking energy: -24.006 Base-Backbone interact. energy: -0.997 local terms energy: -54.916797 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -3.330 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: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -79.757701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.757701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.757701 (E_RNA) where: Base-Base interactions energy: -38.861 where: short stacking energy: -38.861 Base-Backbone interact. energy: -0.331 local terms energy: -40.565118 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -10.132 flat angles C4'-P-C4' energy: -8.257 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -4.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -70.574203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.574203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.574203 (E_RNA) where: Base-Base interactions energy: -18.463 where: short stacking energy: -17.669 Base-Backbone interact. energy: -0.039 local terms energy: -52.072372 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -2.422 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: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -71.440251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.440251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.440251 (E_RNA) where: Base-Base interactions energy: -28.068 where: short stacking energy: -28.068 Base-Backbone interact. energy: 0.562 local terms energy: -43.934726 where: bonds (distance) C4'-P energy: -8.896 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -8.430 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -132.106788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.106788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.106788 (E_RNA) where: Base-Base interactions energy: -55.540 where: short stacking energy: -55.640 Base-Backbone interact. energy: -0.066 local terms energy: -76.501109 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -14.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -129.323215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.323215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.323215 (E_RNA) where: Base-Base interactions energy: -62.799 where: short stacking energy: -52.740 Base-Backbone interact. energy: -0.021 local terms energy: -66.503741 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -13.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -110.353183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.353183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.353183 (E_RNA) where: Base-Base interactions energy: -43.445 where: short stacking energy: -43.445 Base-Backbone interact. energy: -0.073 local terms energy: -66.835349 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -14.490 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: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -101.559112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.559112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.559112 (E_RNA) where: Base-Base interactions energy: -42.829 where: short stacking energy: -42.829 Base-Backbone interact. energy: -0.015 local terms energy: -58.714869 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -9.210 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -93.240184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.240184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.240184 (E_RNA) where: Base-Base interactions energy: -36.544 where: short stacking energy: -32.068 Base-Backbone interact. energy: -0.677 local terms energy: -56.019389 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -6.089 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: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -83.465553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.465553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.465553 (E_RNA) where: Base-Base interactions energy: -34.745 where: short stacking energy: -33.947 Base-Backbone interact. energy: 1.155 local terms energy: -49.876321 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -9.024 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -9.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -82.311769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.311769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.311769 (E_RNA) where: Base-Base interactions energy: -26.615 where: short stacking energy: -26.615 Base-Backbone interact. energy: -0.183 local terms energy: -55.513765 where: bonds (distance) C4'-P energy: -8.685 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -9.973 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: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -80.262170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.262170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.262170 (E_RNA) where: Base-Base interactions energy: -38.002 where: short stacking energy: -38.002 Base-Backbone interact. energy: -0.299 local terms energy: -41.960564 where: bonds (distance) C4'-P energy: -11.820 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -11.030 flat angles P-C4'-P energy: -4.244 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -75.181355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.181355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.181355 (E_RNA) where: Base-Base interactions energy: -23.320 where: short stacking energy: -21.844 Base-Backbone interact. energy: -0.111 local terms energy: -51.750351 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -2.576 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: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -77.829610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.829610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.829610 (E_RNA) where: Base-Base interactions energy: -27.617 where: short stacking energy: -27.107 Base-Backbone interact. energy: -0.070 local terms energy: -50.142371 where: bonds (distance) C4'-P energy: -10.915 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -9.742 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -9.868 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: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -128.329870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.329870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.329870 (E_RNA) where: Base-Base interactions energy: -61.855 where: short stacking energy: -61.855 Base-Backbone interact. energy: -1.897 local terms energy: -64.578262 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -9.431 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -12.140 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: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -130.629501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.629501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.629501 (E_RNA) where: Base-Base interactions energy: -54.689 where: short stacking energy: -54.689 Base-Backbone interact. energy: -0.000 local terms energy: -75.940748 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -19.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -109.301525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.301525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.301525 (E_RNA) where: Base-Base interactions energy: -46.556 where: short stacking energy: -46.556 Base-Backbone interact. energy: -0.005 local terms energy: -62.740395 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -9.108 flat angles C4'-P-C4' energy: -10.968 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -15.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -112.687392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.687392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.687392 (E_RNA) where: Base-Base interactions energy: -44.900 where: short stacking energy: -44.900 Base-Backbone interact. energy: -0.200 local terms energy: -67.586630 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -12.533 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -13.041 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: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -92.715821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.715821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.715821 (E_RNA) where: Base-Base interactions energy: -30.473 where: short stacking energy: -30.473 Base-Backbone interact. energy: -0.080 local terms energy: -62.163054 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -8.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -85.435397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.435397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.435397 (E_RNA) where: Base-Base interactions energy: -31.901 where: short stacking energy: -31.901 Base-Backbone interact. energy: 0.996 local terms energy: -54.531012 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -8.118 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -7.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -92.264223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.264223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.264223 (E_RNA) where: Base-Base interactions energy: -35.369 where: short stacking energy: -35.569 Base-Backbone interact. energy: -0.029 local terms energy: -56.865684 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -5.471 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: 430 Temperature: 1.250000 Total energy: -84.786085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.786085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.786085 (E_RNA) where: Base-Base interactions energy: -31.163 where: short stacking energy: -24.519 Base-Backbone interact. energy: -0.863 local terms energy: -52.759891 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -10.097 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: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -67.983297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.983297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.983297 (E_RNA) where: Base-Base interactions energy: -22.642 where: short stacking energy: -22.742 Base-Backbone interact. energy: -0.090 local terms energy: -45.251098 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -5.630 tors. eta vs tors. theta energy: 3.287 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: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -71.453813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.453813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.453813 (E_RNA) where: Base-Base interactions energy: -21.893 where: short stacking energy: -21.893 Base-Backbone interact. energy: -1.211 local terms energy: -48.349955 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: 1.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -132.271211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.271211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.271211 (E_RNA) where: Base-Base interactions energy: -62.760 where: short stacking energy: -60.790 Base-Backbone interact. energy: -0.011 local terms energy: -69.500041 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -11.020 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -17.050 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: 431 Temperature: 0.950000 Total energy: -127.434061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.434061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.434061 (E_RNA) where: Base-Base interactions energy: -60.338 where: short stacking energy: -60.338 Base-Backbone interact. energy: -0.031 local terms energy: -67.064942 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -5.403 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -103.112101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.112101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.112101 (E_RNA) where: Base-Base interactions energy: -42.752 where: short stacking energy: -42.752 Base-Backbone interact. energy: -0.135 local terms energy: -60.224913 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -9.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -105.159655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.159655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.159655 (E_RNA) where: Base-Base interactions energy: -50.838 where: short stacking energy: -40.844 Base-Backbone interact. energy: -0.075 local terms energy: -54.247173 where: bonds (distance) C4'-P energy: -9.910 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -4.766 tors. eta vs tors. theta energy: -9.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -101.006766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.006766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.006766 (E_RNA) where: Base-Base interactions energy: -42.271 where: short stacking energy: -42.271 Base-Backbone interact. energy: -0.003 local terms energy: -58.732830 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -10.740 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -10.967 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: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -82.706822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.706822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.706822 (E_RNA) where: Base-Base interactions energy: -25.964 where: short stacking energy: -25.964 Base-Backbone interact. energy: -0.223 local terms energy: -56.519986 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -9.827 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -7.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -81.678084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.678084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.678084 (E_RNA) where: Base-Base interactions energy: -30.616 where: short stacking energy: -23.726 Base-Backbone interact. energy: -0.034 local terms energy: -51.027965 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -9.569 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -10.179 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: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -70.056106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.056106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.056106 (E_RNA) where: Base-Base interactions energy: -32.171 where: short stacking energy: -32.171 Base-Backbone interact. energy: 0.049 local terms energy: -37.934355 where: bonds (distance) C4'-P energy: -10.122 bonds (distance) P-C4' energy: -10.019 flat angles C4'-P-C4' energy: -9.565 flat angles P-C4'-P energy: -4.711 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: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -72.434058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.434058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.434058 (E_RNA) where: Base-Base interactions energy: -24.811 where: short stacking energy: -22.725 Base-Backbone interact. energy: -0.032 local terms energy: -47.590963 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -11.732 flat angles P-C4'-P energy: -9.487 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: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -77.580212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.580212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.580212 (E_RNA) where: Base-Base interactions energy: -31.785 where: short stacking energy: -31.785 Base-Backbone interact. energy: 2.594 local terms energy: -48.389448 where: bonds (distance) C4'-P energy: -8.375 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -3.781 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: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -136.032120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.032120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.032120 (E_RNA) where: Base-Base interactions energy: -69.351 where: short stacking energy: -69.351 Base-Backbone interact. energy: -0.000 local terms energy: -66.680408 where: bonds (distance) C4'-P energy: -11.289 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -8.599 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: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -117.989001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.989001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.989001 (E_RNA) where: Base-Base interactions energy: -48.019 where: short stacking energy: -41.733 Base-Backbone interact. energy: -0.068 local terms energy: -69.901330 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -13.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -104.666475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.666475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.666475 (E_RNA) where: Base-Base interactions energy: -48.721 where: short stacking energy: -44.390 Base-Backbone interact. energy: -0.043 local terms energy: -55.902094 where: bonds (distance) C4'-P energy: -11.310 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -5.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -103.939584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.939584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.939584 (E_RNA) where: Base-Base interactions energy: -42.402 where: short stacking energy: -39.903 Base-Backbone interact. energy: -0.031 local terms energy: -61.506234 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -5.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -100.142933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.142933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.142933 (E_RNA) where: Base-Base interactions energy: -46.292 where: short stacking energy: -33.294 Base-Backbone interact. energy: -0.171 local terms energy: -53.679518 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -10.366 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -6.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -87.993016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.993016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.993016 (E_RNA) where: Base-Base interactions energy: -31.522 where: short stacking energy: -32.322 Base-Backbone interact. energy: -0.254 local terms energy: -56.217600 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -6.234 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: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -76.147062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.147062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.147062 (E_RNA) where: Base-Base interactions energy: -24.444 where: short stacking energy: -24.444 Base-Backbone interact. energy: -0.030 local terms energy: -51.672677 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -9.323 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -2.221 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: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -73.398888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.398888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.398888 (E_RNA) where: Base-Base interactions energy: -20.948 where: short stacking energy: -20.948 Base-Backbone interact. energy: -0.111 local terms energy: -52.339600 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -76.775205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.775205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.775205 (E_RNA) where: Base-Base interactions energy: -27.903 where: short stacking energy: -27.903 Base-Backbone interact. energy: -0.052 local terms energy: -48.819961 where: bonds (distance) C4'-P energy: -12.176 bonds (distance) P-C4' energy: -11.571 flat angles C4'-P-C4' energy: -12.155 flat angles P-C4'-P energy: -7.723 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: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -73.154669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.154669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.154669 (E_RNA) where: Base-Base interactions energy: -26.560 where: short stacking energy: -26.560 Base-Backbone interact. energy: -0.366 local terms energy: -46.229171 where: bonds (distance) C4'-P energy: -7.120 bonds (distance) P-C4' energy: -12.351 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -122.720943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.720943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.720943 (E_RNA) where: Base-Base interactions energy: -52.839 where: short stacking energy: -52.839 Base-Backbone interact. energy: -0.001 local terms energy: -69.880496 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -106.686674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.686674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.686674 (E_RNA) where: Base-Base interactions energy: -37.929 where: short stacking energy: -37.929 Base-Backbone interact. energy: -0.113 local terms energy: -68.644285 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -9.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -118.152537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.152537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.152537 (E_RNA) where: Base-Base interactions energy: -49.657 where: short stacking energy: -49.012 Base-Backbone interact. energy: -0.207 local terms energy: -68.288495 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -13.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -97.597902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.597902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.597902 (E_RNA) where: Base-Base interactions energy: -36.389 where: short stacking energy: -27.321 Base-Backbone interact. energy: -0.166 local terms energy: -61.043002 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -3.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -105.648596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.648596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.648596 (E_RNA) where: Base-Base interactions energy: -44.592 where: short stacking energy: -44.592 Base-Backbone interact. energy: -0.142 local terms energy: -60.914888 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -10.400 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: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -79.330161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.330161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.330161 (E_RNA) where: Base-Base interactions energy: -26.824 where: short stacking energy: -26.824 Base-Backbone interact. energy: 0.572 local terms energy: -53.078225 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -4.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -77.095720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.095720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.095720 (E_RNA) where: Base-Base interactions energy: -20.797 where: short stacking energy: -20.797 Base-Backbone interact. energy: -0.917 local terms energy: -55.381700 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -1.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -73.281363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.281363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.281363 (E_RNA) where: Base-Base interactions energy: -27.393 where: short stacking energy: -27.393 Base-Backbone interact. energy: -0.130 local terms energy: -45.758200 where: bonds (distance) C4'-P energy: -8.174 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -6.920 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -5.646 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: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -70.999697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.999697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.999697 (E_RNA) where: Base-Base interactions energy: -16.349 where: short stacking energy: -16.349 Base-Backbone interact. energy: 0.232 local terms energy: -54.882139 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -11.149 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -0.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -77.166812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.166812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.166812 (E_RNA) where: Base-Base interactions energy: -23.999 where: short stacking energy: -22.454 Base-Backbone interact. energy: -0.179 local terms energy: -52.989370 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -10.083 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -1.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -115.201246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.201246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.201246 (E_RNA) where: Base-Base interactions energy: -50.263 where: short stacking energy: -50.263 Base-Backbone interact. energy: -0.088 local terms energy: -64.850237 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -12.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -105.024342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.024342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.024342 (E_RNA) where: Base-Base interactions energy: -43.694 where: short stacking energy: -43.643 Base-Backbone interact. energy: 0.627 local terms energy: -61.957070 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -9.954 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -10.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -110.124474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.124474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.124474 (E_RNA) where: Base-Base interactions energy: -46.810 where: short stacking energy: -46.810 Base-Backbone interact. energy: -0.125 local terms energy: -63.189747 where: bonds (distance) C4'-P energy: -8.608 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -11.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -94.248425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.248425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.248425 (E_RNA) where: Base-Base interactions energy: -34.809 where: short stacking energy: -33.091 Base-Backbone interact. energy: -0.157 local terms energy: -59.282332 where: bonds (distance) C4'-P energy: -10.133 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -8.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -91.118700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.118700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.118700 (E_RNA) where: Base-Base interactions energy: -32.146 where: short stacking energy: -29.387 Base-Backbone interact. energy: -0.085 local terms energy: -58.888047 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -7.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -96.146854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.146854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.146854 (E_RNA) where: Base-Base interactions energy: -39.802 where: short stacking energy: -39.802 Base-Backbone interact. energy: 0.175 local terms energy: -56.520513 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -5.888 tors. eta vs tors. theta energy: -9.722 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: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -90.413549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.413549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.413549 (E_RNA) where: Base-Base interactions energy: -32.813 where: short stacking energy: -32.813 Base-Backbone interact. energy: -0.302 local terms energy: -57.299285 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -12.065 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -3.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -82.382768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.382768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.382768 (E_RNA) where: Base-Base interactions energy: -24.510 where: short stacking energy: -24.510 Base-Backbone interact. energy: -0.095 local terms energy: -57.778041 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -10.965 flat angles P-C4'-P energy: -11.741 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: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -85.832091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.832091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.832091 (E_RNA) where: Base-Base interactions energy: -29.639 where: short stacking energy: -27.769 Base-Backbone interact. energy: 0.189 local terms energy: -56.382445 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -6.276 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: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -74.479321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.479321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.479321 (E_RNA) where: Base-Base interactions energy: -30.771 where: short stacking energy: -29.247 Base-Backbone interact. energy: -0.221 local terms energy: -43.487040 where: bonds (distance) C4'-P energy: -11.906 bonds (distance) P-C4' energy: -7.693 flat angles C4'-P-C4' energy: -7.553 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -8.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -127.622944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.622944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.622944 (E_RNA) where: Base-Base interactions energy: -61.704 where: short stacking energy: -54.931 Base-Backbone interact. energy: -0.002 local terms energy: -65.916978 where: bonds (distance) C4'-P energy: -10.478 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -13.256 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: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -118.399012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.399012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.399012 (E_RNA) where: Base-Base interactions energy: -52.654 where: short stacking energy: -52.654 Base-Backbone interact. energy: -0.003 local terms energy: -65.742172 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -6.864 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: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -117.559509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.559509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.559509 (E_RNA) where: Base-Base interactions energy: -52.957 where: short stacking energy: -52.957 Base-Backbone interact. energy: -0.002 local terms energy: -64.601026 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -14.645 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: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -100.181174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.181174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.181174 (E_RNA) where: Base-Base interactions energy: -43.678 where: short stacking energy: -32.761 Base-Backbone interact. energy: -0.191 local terms energy: -56.311308 where: bonds (distance) C4'-P energy: -9.832 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -3.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -92.518089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.518089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.518089 (E_RNA) where: Base-Base interactions energy: -34.219 where: short stacking energy: -34.219 Base-Backbone interact. energy: -0.047 local terms energy: -58.252753 where: bonds (distance) C4'-P energy: -10.444 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -10.786 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: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -104.344984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.344984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.344984 (E_RNA) where: Base-Base interactions energy: -41.267 where: short stacking energy: -41.267 Base-Backbone interact. energy: -0.142 local terms energy: -62.936689 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: -13.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -92.600278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.600278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.600278 (E_RNA) where: Base-Base interactions energy: -35.162 where: short stacking energy: -35.162 Base-Backbone interact. energy: -0.081 local terms energy: -57.357286 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -4.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -66.582495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.582495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.582495 (E_RNA) where: Base-Base interactions energy: -16.996 where: short stacking energy: -16.808 Base-Backbone interact. energy: -0.218 local terms energy: -49.368550 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -11.889 flat angles P-C4'-P energy: -5.829 tors. eta vs tors. theta energy: -4.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -66.796152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.796152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.796152 (E_RNA) where: Base-Base interactions energy: -18.372 where: short stacking energy: -18.372 Base-Backbone interact. energy: -0.009 local terms energy: -48.415525 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -9.472 flat angles C4'-P-C4' energy: -11.913 flat angles P-C4'-P energy: -8.689 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: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -71.116486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.116486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.116486 (E_RNA) where: Base-Base interactions energy: -22.208 where: short stacking energy: -21.454 Base-Backbone interact. energy: -0.370 local terms energy: -48.539224 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -10.033 flat angles P-C4'-P energy: -3.720 tors. eta vs tors. theta energy: -5.396 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: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -121.586656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.586656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.586656 (E_RNA) where: Base-Base interactions energy: -56.716 where: short stacking energy: -47.500 Base-Backbone interact. energy: -0.005 local terms energy: -64.865872 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -11.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -122.987746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.987746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.987746 (E_RNA) where: Base-Base interactions energy: -60.948 where: short stacking energy: -51.843 Base-Backbone interact. energy: -0.045 local terms energy: -61.994445 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -11.020 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -12.611 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: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -105.104358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.104358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.104358 (E_RNA) where: Base-Base interactions energy: -47.464 where: short stacking energy: -46.376 Base-Backbone interact. energy: -0.032 local terms energy: -57.607734 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -11.578 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -8.153 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: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -99.738030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.738030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.738030 (E_RNA) where: Base-Base interactions energy: -36.229 where: short stacking energy: -36.229 Base-Backbone interact. energy: 0.019 local terms energy: -63.528754 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -10.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -94.822821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.822821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.822821 (E_RNA) where: Base-Base interactions energy: -34.267 where: short stacking energy: -34.267 Base-Backbone interact. energy: -0.101 local terms energy: -60.454584 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -11.602 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: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -89.388825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.388825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.388825 (E_RNA) where: Base-Base interactions energy: -35.847 where: short stacking energy: -32.340 Base-Backbone interact. energy: -0.105 local terms energy: -53.437761 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -6.108 flat angles P-C4'-P energy: -5.863 tors. eta vs tors. theta energy: -9.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -79.424216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.424216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.424216 (E_RNA) where: Base-Base interactions energy: -31.032 where: short stacking energy: -31.032 Base-Backbone interact. energy: 0.321 local terms energy: -48.713547 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -8.865 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -3.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -71.509669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.509669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.509669 (E_RNA) where: Base-Base interactions energy: -23.120 where: short stacking energy: -23.120 Base-Backbone interact. energy: -0.794 local terms energy: -47.595645 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -6.512 tors. eta vs tors. theta energy: -0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -74.633682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.633682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.633682 (E_RNA) where: Base-Base interactions energy: -26.541 where: short stacking energy: -17.017 Base-Backbone interact. energy: -0.153 local terms energy: -47.939791 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -11.838 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -8.301 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: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -63.776650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.776650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.776650 (E_RNA) where: Base-Base interactions energy: -17.783 where: short stacking energy: -17.783 Base-Backbone interact. energy: -0.341 local terms energy: -45.652220 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -8.094 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -1.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -131.648221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.648221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.648221 (E_RNA) where: Base-Base interactions energy: -60.298 where: short stacking energy: -56.625 Base-Backbone interact. energy: -0.620 local terms energy: -70.730617 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -16.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -104.404981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.404981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.404981 (E_RNA) where: Base-Base interactions energy: -45.569 where: short stacking energy: -39.056 Base-Backbone interact. energy: 0.101 local terms energy: -58.937094 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -11.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -106.044936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.044936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.044936 (E_RNA) where: Base-Base interactions energy: -46.049 where: short stacking energy: -40.659 Base-Backbone interact. energy: -0.102 local terms energy: -59.893392 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -12.515 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -9.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -103.079336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.079336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.079336 (E_RNA) where: Base-Base interactions energy: -38.592 where: short stacking energy: -38.592 Base-Backbone interact. energy: -0.107 local terms energy: -64.379885 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -10.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -84.804107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.804107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.804107 (E_RNA) where: Base-Base interactions energy: -31.723 where: short stacking energy: -31.723 Base-Backbone interact. energy: -0.136 local terms energy: -52.946038 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -5.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -91.245722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.245722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.245722 (E_RNA) where: Base-Base interactions energy: -31.789 where: short stacking energy: -31.789 Base-Backbone interact. energy: 0.010 local terms energy: -59.466903 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: -6.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -78.142615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.142615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.142615 (E_RNA) where: Base-Base interactions energy: -34.939 where: short stacking energy: -24.198 Base-Backbone interact. energy: -0.129 local terms energy: -43.074896 where: bonds (distance) C4'-P energy: -11.628 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -4.347 tors. eta vs tors. theta energy: -0.187 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: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -79.600154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.600154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.600154 (E_RNA) where: Base-Base interactions energy: -26.153 where: short stacking energy: -26.153 Base-Backbone interact. energy: 0.086 local terms energy: -53.533389 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -13.647 flat angles C4'-P-C4' energy: -10.921 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -6.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -74.024403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.024403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.024403 (E_RNA) where: Base-Base interactions energy: -19.170 where: short stacking energy: -19.170 Base-Backbone interact. energy: 0.306 local terms energy: -55.160523 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -3.649 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: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -74.839868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.839868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.839868 (E_RNA) where: Base-Base interactions energy: -29.911 where: short stacking energy: -21.199 Base-Backbone interact. energy: 0.370 local terms energy: -45.299081 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -8.397 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -128.084158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.084158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.084158 (E_RNA) where: Base-Base interactions energy: -56.445 where: short stacking energy: -56.249 Base-Backbone interact. energy: -0.012 local terms energy: -71.627145 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -17.474 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: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -113.639369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.639369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.639369 (E_RNA) where: Base-Base interactions energy: -52.292 where: short stacking energy: -52.292 Base-Backbone interact. energy: -0.010 local terms energy: -61.336743 where: bonds (distance) C4'-P energy: -10.051 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -13.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -103.154966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.154966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.154966 (E_RNA) where: Base-Base interactions energy: -42.887 where: short stacking energy: -42.887 Base-Backbone interact. energy: 1.055 local terms energy: -61.323030 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -8.184 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: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -111.853867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.853867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.853867 (E_RNA) where: Base-Base interactions energy: -46.031 where: short stacking energy: -41.348 Base-Backbone interact. energy: -0.135 local terms energy: -65.688083 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -14.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -86.619549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.619549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.619549 (E_RNA) where: Base-Base interactions energy: -34.615 where: short stacking energy: -29.550 Base-Backbone interact. energy: -0.227 local terms energy: -51.777637 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -9.627 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -87.041901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.041901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.041901 (E_RNA) where: Base-Base interactions energy: -31.445 where: short stacking energy: -31.445 Base-Backbone interact. energy: 0.123 local terms energy: -55.719490 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -85.094998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.094998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.094998 (E_RNA) where: Base-Base interactions energy: -32.143 where: short stacking energy: -27.235 Base-Backbone interact. energy: 0.697 local terms energy: -53.648755 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -10.161 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -5.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -88.671962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.671962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.671962 (E_RNA) where: Base-Base interactions energy: -30.275 where: short stacking energy: -30.275 Base-Backbone interact. energy: -0.026 local terms energy: -58.371285 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -7.139 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: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -82.058781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.058781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.058781 (E_RNA) where: Base-Base interactions energy: -22.938 where: short stacking energy: -22.938 Base-Backbone interact. energy: -0.024 local terms energy: -59.096368 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -7.800 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -6.784 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: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -69.389633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.389633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.389633 (E_RNA) where: Base-Base interactions energy: -21.454 where: short stacking energy: -19.360 Base-Backbone interact. energy: -0.235 local terms energy: -47.700689 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: -0.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -129.648269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.648269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.648269 (E_RNA) where: Base-Base interactions energy: -59.587 where: short stacking energy: -53.839 Base-Backbone interact. energy: -0.126 local terms energy: -69.935624 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -13.270 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: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -117.945613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.945613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.945613 (E_RNA) where: Base-Base interactions energy: -49.074 where: short stacking energy: -49.074 Base-Backbone interact. energy: -0.003 local terms energy: -68.868305 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -14.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -111.234718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.234718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.234718 (E_RNA) where: Base-Base interactions energy: -44.716 where: short stacking energy: -44.716 Base-Backbone interact. energy: -0.023 local terms energy: -66.495820 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -10.716 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -15.198 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: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -118.532316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.532316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.532316 (E_RNA) where: Base-Base interactions energy: -57.520 where: short stacking energy: -54.718 Base-Backbone interact. energy: -0.002 local terms energy: -61.010587 where: bonds (distance) C4'-P energy: -9.772 bonds (distance) P-C4' energy: -12.197 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -89.429804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.429804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.429804 (E_RNA) where: Base-Base interactions energy: -31.478 where: short stacking energy: -31.478 Base-Backbone interact. energy: -0.302 local terms energy: -57.649004 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -8.920 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: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -101.593764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.593764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.593764 (E_RNA) where: Base-Base interactions energy: -45.366 where: short stacking energy: -45.366 Base-Backbone interact. energy: -0.002 local terms energy: -56.225279 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -6.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -98.608994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.608994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.608994 (E_RNA) where: Base-Base interactions energy: -36.359 where: short stacking energy: -36.359 Base-Backbone interact. energy: -0.038 local terms energy: -62.212732 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -11.054 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -10.130 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: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -73.558049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.558049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.558049 (E_RNA) where: Base-Base interactions energy: -27.008 where: short stacking energy: -22.930 Base-Backbone interact. energy: -0.095 local terms energy: -46.455060 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -9.379 flat angles P-C4'-P energy: -3.206 tors. eta vs tors. theta energy: -7.324 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: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -76.882436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.882436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.882436 (E_RNA) where: Base-Base interactions energy: -22.112 where: short stacking energy: -23.712 Base-Backbone interact. energy: -0.137 local terms energy: -54.633718 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -3.954 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: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -60.243597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.243597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.243597 (E_RNA) where: Base-Base interactions energy: -18.843 where: short stacking energy: -16.017 Base-Backbone interact. energy: -0.229 local terms energy: -41.171337 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -10.991 flat angles C4'-P-C4' energy: -10.072 flat angles P-C4'-P energy: -3.534 tors. eta vs tors. theta energy: -0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -128.107676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.107676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.107676 (E_RNA) where: Base-Base interactions energy: -55.988 where: short stacking energy: -55.988 Base-Backbone interact. energy: -0.096 local terms energy: -72.023488 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -119.210072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.210072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.210072 (E_RNA) where: Base-Base interactions energy: -54.864 where: short stacking energy: -45.952 Base-Backbone interact. energy: -0.063 local terms energy: -64.283348 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -10.906 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -12.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -118.187296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.187296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.187296 (E_RNA) where: Base-Base interactions energy: -47.240 where: short stacking energy: -46.176 Base-Backbone interact. energy: -1.420 local terms energy: -69.527384 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -17.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -103.378773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.378773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.378773 (E_RNA) where: Base-Base interactions energy: -39.402 where: short stacking energy: -39.402 Base-Backbone interact. energy: -0.190 local terms energy: -63.786143 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -12.494 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -12.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -86.929643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.929643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.929643 (E_RNA) where: Base-Base interactions energy: -28.594 where: short stacking energy: -28.367 Base-Backbone interact. energy: 0.613 local terms energy: -58.949413 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -3.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -90.819162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.819162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.819162 (E_RNA) where: Base-Base interactions energy: -36.782 where: short stacking energy: -28.049 Base-Backbone interact. energy: -0.121 local terms energy: -53.916416 where: bonds (distance) C4'-P energy: -11.194 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -5.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -79.315131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.315131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.315131 (E_RNA) where: Base-Base interactions energy: -24.468 where: short stacking energy: -24.468 Base-Backbone interact. energy: -0.894 local terms energy: -53.953477 where: bonds (distance) C4'-P energy: -11.161 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -5.340 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: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -97.405007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.405007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.405007 (E_RNA) where: Base-Base interactions energy: -37.459 where: short stacking energy: -37.459 Base-Backbone interact. energy: -0.104 local terms energy: -59.842518 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -10.504 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -11.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -74.395535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.395535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.395535 (E_RNA) where: Base-Base interactions energy: -28.820 where: short stacking energy: -28.820 Base-Backbone interact. energy: 0.603 local terms energy: -46.177573 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -11.455 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -6.473 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: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -72.589820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.589820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.589820 (E_RNA) where: Base-Base interactions energy: -23.734 where: short stacking energy: -21.588 Base-Backbone interact. energy: -0.151 local terms energy: -48.704484 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -10.615 flat angles C4'-P-C4' energy: -7.741 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -7.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -118.255308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.255308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.255308 (E_RNA) where: Base-Base interactions energy: -52.070 where: short stacking energy: -43.489 Base-Backbone interact. energy: -0.021 local terms energy: -66.164751 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -8.715 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: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -107.753588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.753588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.753588 (E_RNA) where: Base-Base interactions energy: -49.820 where: short stacking energy: -49.820 Base-Backbone interact. energy: -0.936 local terms energy: -56.997087 where: bonds (distance) C4'-P energy: -10.568 bonds (distance) P-C4' energy: -13.115 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -12.119 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: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -120.421515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.421515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.421515 (E_RNA) where: Base-Base interactions energy: -48.236 where: short stacking energy: -47.603 Base-Backbone interact. energy: -0.044 local terms energy: -72.141357 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -97.622893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.622893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.622893 (E_RNA) where: Base-Base interactions energy: -40.702 where: short stacking energy: -36.774 Base-Backbone interact. energy: -0.191 local terms energy: -56.729197 where: bonds (distance) C4'-P energy: -8.824 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -8.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -97.490700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.490700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.490700 (E_RNA) where: Base-Base interactions energy: -34.639 where: short stacking energy: -34.639 Base-Backbone interact. energy: -0.077 local terms energy: -62.775215 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -84.074075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.074075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.074075 (E_RNA) where: Base-Base interactions energy: -29.465 where: short stacking energy: -26.203 Base-Backbone interact. energy: -0.149 local terms energy: -54.459523 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -12.269 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -5.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -81.599338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.599338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.599338 (E_RNA) where: Base-Base interactions energy: -31.826 where: short stacking energy: -31.826 Base-Backbone interact. energy: -0.082 local terms energy: -49.692025 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -8.384 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -5.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -83.690582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.690582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.690582 (E_RNA) where: Base-Base interactions energy: -29.183 where: short stacking energy: -29.183 Base-Backbone interact. energy: -0.006 local terms energy: -54.502086 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -3.483 tors. eta vs tors. theta energy: -5.421 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: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -83.660109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.660109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.660109 (E_RNA) where: Base-Base interactions energy: -34.533 where: short stacking energy: -22.655 Base-Backbone interact. energy: -0.074 local terms energy: -49.053736 where: bonds (distance) C4'-P energy: -7.662 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -5.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -76.682949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.682949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.682949 (E_RNA) where: Base-Base interactions energy: -25.111 where: short stacking energy: -25.111 Base-Backbone interact. energy: -0.083 local terms energy: -51.489563 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -11.409 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -3.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -122.152940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.152940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.152940 (E_RNA) where: Base-Base interactions energy: -52.528 where: short stacking energy: -52.528 Base-Backbone interact. energy: -0.003 local terms energy: -69.622051 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -14.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -110.140489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.140489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.140489 (E_RNA) where: Base-Base interactions energy: -42.638 where: short stacking energy: -39.916 Base-Backbone interact. energy: 0.777 local terms energy: -68.280057 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -12.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -102.052140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.052140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.052140 (E_RNA) where: Base-Base interactions energy: -42.701 where: short stacking energy: -42.801 Base-Backbone interact. energy: -0.035 local terms energy: -59.315965 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -5.568 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -9.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -112.394386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.394386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.394386 (E_RNA) where: Base-Base interactions energy: -48.705 where: short stacking energy: -48.705 Base-Backbone interact. energy: -0.002 local terms energy: -63.687579 where: bonds (distance) C4'-P energy: -10.684 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -17.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -90.074339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.074339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.074339 (E_RNA) where: Base-Base interactions energy: -32.321 where: short stacking energy: -32.321 Base-Backbone interact. energy: -0.187 local terms energy: -57.566736 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -94.027188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.027188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.027188 (E_RNA) where: Base-Base interactions energy: -36.074 where: short stacking energy: -36.074 Base-Backbone interact. energy: -0.355 local terms energy: -57.598432 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -10.481 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -9.172 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: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -85.476107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.476107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.476107 (E_RNA) where: Base-Base interactions energy: -25.866 where: short stacking energy: -25.866 Base-Backbone interact. energy: -0.029 local terms energy: -59.581106 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -5.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -74.746340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.746340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.746340 (E_RNA) where: Base-Base interactions energy: -28.614 where: short stacking energy: -28.217 Base-Backbone interact. energy: 2.512 local terms energy: -48.644003 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: 0.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -67.847324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.847324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.847324 (E_RNA) where: Base-Base interactions energy: -29.901 where: short stacking energy: -29.901 Base-Backbone interact. energy: 0.182 local terms energy: -38.128213 where: bonds (distance) C4'-P energy: -8.974 bonds (distance) P-C4' energy: -12.141 flat angles C4'-P-C4' energy: -10.665 flat angles P-C4'-P energy: -4.665 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: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -72.936965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.936965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.936965 (E_RNA) where: Base-Base interactions energy: -29.200 where: short stacking energy: -21.574 Base-Backbone interact. energy: -0.109 local terms energy: -43.628106 where: bonds (distance) C4'-P energy: -11.711 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -8.848 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -2.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -116.561985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.561985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.561985 (E_RNA) where: Base-Base interactions energy: -48.423 where: short stacking energy: -48.120 Base-Backbone interact. energy: -0.059 local terms energy: -68.080315 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -14.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -124.115563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.115563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.115563 (E_RNA) where: Base-Base interactions energy: -54.462 where: short stacking energy: -54.462 Base-Backbone interact. energy: -0.073 local terms energy: -69.580967 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -13.625 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -114.746533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.746533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.746533 (E_RNA) where: Base-Base interactions energy: -51.856 where: short stacking energy: -43.990 Base-Backbone interact. energy: -0.032 local terms energy: -62.858611 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -7.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -104.189743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.189743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.189743 (E_RNA) where: Base-Base interactions energy: -44.191 where: short stacking energy: -42.573 Base-Backbone interact. energy: -0.000 local terms energy: -59.998096 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -9.999 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -15.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -88.435505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.435505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.435505 (E_RNA) where: Base-Base interactions energy: -31.150 where: short stacking energy: -31.150 Base-Backbone interact. energy: 0.017 local terms energy: -57.302515 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -8.028 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: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -95.193256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.193256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.193256 (E_RNA) where: Base-Base interactions energy: -38.888 where: short stacking energy: -38.888 Base-Backbone interact. energy: -0.013 local terms energy: -56.292443 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -12.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -102.784252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.784252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.784252 (E_RNA) where: Base-Base interactions energy: -36.132 where: short stacking energy: -36.132 Base-Backbone interact. energy: -0.099 local terms energy: -66.552961 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -11.424 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -11.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -79.852285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.852285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.852285 (E_RNA) where: Base-Base interactions energy: -27.960 where: short stacking energy: -27.960 Base-Backbone interact. energy: 0.223 local terms energy: -52.115322 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -11.287 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -0.999 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: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -75.536143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.536143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.536143 (E_RNA) where: Base-Base interactions energy: -20.762 where: short stacking energy: -20.762 Base-Backbone interact. energy: -0.180 local terms energy: -54.594740 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -5.262 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -9.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -68.345007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.345007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.345007 (E_RNA) where: Base-Base interactions energy: -24.166 where: short stacking energy: -14.114 Base-Backbone interact. energy: -0.467 local terms energy: -43.712254 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -6.818 flat angles P-C4'-P energy: -5.261 tors. eta vs tors. theta energy: -2.063 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: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -134.804096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.804096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.804096 (E_RNA) where: Base-Base interactions energy: -60.531 where: short stacking energy: -60.531 Base-Backbone interact. energy: -0.087 local terms energy: -74.186113 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -16.431 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: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -106.429409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.429409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.429409 (E_RNA) where: Base-Base interactions energy: -40.657 where: short stacking energy: -40.657 Base-Backbone interact. energy: -0.098 local terms energy: -65.674688 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -11.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -107.651408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.651408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.651408 (E_RNA) where: Base-Base interactions energy: -47.268 where: short stacking energy: -40.468 Base-Backbone interact. energy: -0.130 local terms energy: -60.253072 where: bonds (distance) C4'-P energy: -10.452 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -7.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -117.852568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.852568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.852568 (E_RNA) where: Base-Base interactions energy: -54.035 where: short stacking energy: -50.155 Base-Backbone interact. energy: -0.002 local terms energy: -63.814855 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -10.363 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -13.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -82.134462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.134462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.134462 (E_RNA) where: Base-Base interactions energy: -27.944 where: short stacking energy: -27.944 Base-Backbone interact. energy: -0.091 local terms energy: -54.098910 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -4.552 tors. eta vs tors. theta energy: -4.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -93.441739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.441739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.441739 (E_RNA) where: Base-Base interactions energy: -40.073 where: short stacking energy: -40.073 Base-Backbone interact. energy: -0.220 local terms energy: -53.149163 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -8.448 flat angles P-C4'-P energy: -6.208 tors. eta vs tors. theta energy: -7.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -75.621445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.621445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.621445 (E_RNA) where: Base-Base interactions energy: -24.006 where: short stacking energy: -20.508 Base-Backbone interact. energy: -0.244 local terms energy: -51.371254 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: 2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -86.791889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.791889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.791889 (E_RNA) where: Base-Base interactions energy: -33.457 where: short stacking energy: -33.457 Base-Backbone interact. energy: -0.089 local terms energy: -53.245825 where: bonds (distance) C4'-P energy: -9.064 bonds (distance) P-C4' energy: -11.407 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -8.052 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: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -78.206683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.206683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.206683 (E_RNA) where: Base-Base interactions energy: -23.771 where: short stacking energy: -22.806 Base-Backbone interact. energy: -0.029 local terms energy: -54.406807 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -11.347 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -3.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -66.629707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.629707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.629707 (E_RNA) where: Base-Base interactions energy: -23.332 where: short stacking energy: -23.332 Base-Backbone interact. energy: -0.180 local terms energy: -43.117262 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -8.636 flat angles C4'-P-C4' energy: -10.116 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -2.519 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: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -129.136551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.136551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.136551 (E_RNA) where: Base-Base interactions energy: -58.335 where: short stacking energy: -58.335 Base-Backbone interact. energy: -0.000 local terms energy: -70.801143 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -17.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -109.533038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.533038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.533038 (E_RNA) where: Base-Base interactions energy: -46.223 where: short stacking energy: -37.904 Base-Backbone interact. energy: -0.115 local terms energy: -63.195035 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -8.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -108.105323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.105323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.105323 (E_RNA) where: Base-Base interactions energy: -48.650 where: short stacking energy: -40.935 Base-Backbone interact. energy: -0.042 local terms energy: -59.413062 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -7.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -103.582756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.582756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.582756 (E_RNA) where: Base-Base interactions energy: -43.117 where: short stacking energy: -43.117 Base-Backbone interact. energy: -0.178 local terms energy: -60.287125 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -4.765 tors. eta vs tors. theta energy: -11.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -88.212575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.212575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.212575 (E_RNA) where: Base-Base interactions energy: -29.907 where: short stacking energy: -28.836 Base-Backbone interact. energy: -0.167 local terms energy: -58.138387 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -9.775 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -8.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -82.451913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.451913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.451913 (E_RNA) where: Base-Base interactions energy: -43.107 where: short stacking energy: -33.736 Base-Backbone interact. energy: 0.694 local terms energy: -40.038088 where: bonds (distance) C4'-P energy: -7.365 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -9.794 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -2.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -90.081247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.081247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.081247 (E_RNA) where: Base-Base interactions energy: -29.381 where: short stacking energy: -29.093 Base-Backbone interact. energy: -0.372 local terms energy: -60.328841 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -4.985 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: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -81.073844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.073844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.073844 (E_RNA) where: Base-Base interactions energy: -28.425 where: short stacking energy: -28.425 Base-Backbone interact. energy: -0.964 local terms energy: -51.685047 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -10.195 flat angles P-C4'-P energy: -5.444 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: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -87.483088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.483088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.483088 (E_RNA) where: Base-Base interactions energy: -37.263 where: short stacking energy: -37.263 Base-Backbone interact. energy: -0.043 local terms energy: -50.177080 where: bonds (distance) C4'-P energy: -10.262 bonds (distance) P-C4' energy: -6.264 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -9.845 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: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -80.850080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.850080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.850080 (E_RNA) where: Base-Base interactions energy: -31.477 where: short stacking energy: -22.452 Base-Backbone interact. energy: 0.317 local terms energy: -49.690513 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -1.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -106.791529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.791529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.791529 (E_RNA) where: Base-Base interactions energy: -43.806 where: short stacking energy: -36.763 Base-Backbone interact. energy: -0.161 local terms energy: -62.824270 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -8.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -110.874417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.874417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.874417 (E_RNA) where: Base-Base interactions energy: -45.910 where: short stacking energy: -45.910 Base-Backbone interact. energy: -0.074 local terms energy: -64.890831 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -101.143509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.143509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.143509 (E_RNA) where: Base-Base interactions energy: -50.634 where: short stacking energy: -24.860 Base-Backbone interact. energy: -0.211 local terms energy: -50.298536 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -11.089 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -2.519 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: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -88.293264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.293264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.293264 (E_RNA) where: Base-Base interactions energy: -32.759 where: short stacking energy: -32.392 Base-Backbone interact. energy: -0.691 local terms energy: -54.842820 where: bonds (distance) C4'-P energy: -7.484 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -5.801 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: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -102.574897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.574897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.574897 (E_RNA) where: Base-Base interactions energy: -46.487 where: short stacking energy: -46.487 Base-Backbone interact. energy: -0.046 local terms energy: -56.041867 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -10.826 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -10.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -83.775938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.775938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.775938 (E_RNA) where: Base-Base interactions energy: -29.661 where: short stacking energy: -28.080 Base-Backbone interact. energy: -0.167 local terms energy: -53.947176 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -12.081 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -2.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -85.808883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.808883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.808883 (E_RNA) where: Base-Base interactions energy: -36.078 where: short stacking energy: -31.189 Base-Backbone interact. energy: 2.109 local terms energy: -51.839945 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: 0.404 tors. eta vs tors. theta energy: -8.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -90.648843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.648843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.648843 (E_RNA) where: Base-Base interactions energy: -39.351 where: short stacking energy: -35.692 Base-Backbone interact. energy: -0.099 local terms energy: -51.198509 where: bonds (distance) C4'-P energy: -11.363 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -11.454 flat angles P-C4'-P energy: -5.187 tors. eta vs tors. theta energy: -10.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -67.856884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.856884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.856884 (E_RNA) where: Base-Base interactions energy: -30.266 where: short stacking energy: -27.510 Base-Backbone interact. energy: -0.147 local terms energy: -37.443671 where: bonds (distance) C4'-P energy: -8.789 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -9.539 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: 2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -68.920496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.920496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.920496 (E_RNA) where: Base-Base interactions energy: -25.490 where: short stacking energy: -25.490 Base-Backbone interact. energy: -0.293 local terms energy: -43.137848 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -8.117 flat angles P-C4'-P energy: -3.013 tors. eta vs tors. theta energy: -2.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -120.037752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.037752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.037752 (E_RNA) where: Base-Base interactions energy: -55.755 where: short stacking energy: -47.394 Base-Backbone interact. energy: 1.248 local terms energy: -65.530500 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -12.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -130.188989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.188989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.188989 (E_RNA) where: Base-Base interactions energy: -63.532 where: short stacking energy: -50.274 Base-Backbone interact. energy: -0.011 local terms energy: -66.645544 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -12.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -110.118260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.118260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.118260 (E_RNA) where: Base-Base interactions energy: -47.377 where: short stacking energy: -42.407 Base-Backbone interact. energy: -0.033 local terms energy: -62.708791 where: bonds (distance) C4'-P energy: -11.397 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -10.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -110.727796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.727796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.727796 (E_RNA) where: Base-Base interactions energy: -51.478 where: short stacking energy: -42.494 Base-Backbone interact. energy: -0.001 local terms energy: -59.248588 where: bonds (distance) C4'-P energy: -11.074 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -11.030 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -13.665 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: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -96.896429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.896429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.896429 (E_RNA) where: Base-Base interactions energy: -39.339 where: short stacking energy: -39.339 Base-Backbone interact. energy: -0.048 local terms energy: -57.508918 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -5.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -92.757331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.757331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.757331 (E_RNA) where: Base-Base interactions energy: -37.990 where: short stacking energy: -37.990 Base-Backbone interact. energy: -0.171 local terms energy: -54.596335 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -11.470 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -6.105 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: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -81.558964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.558964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.558964 (E_RNA) where: Base-Base interactions energy: -32.646 where: short stacking energy: -32.646 Base-Backbone interact. energy: -0.116 local terms energy: -48.797340 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -9.685 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -4.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -73.278412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.278412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.278412 (E_RNA) where: Base-Base interactions energy: -31.597 where: short stacking energy: -25.009 Base-Backbone interact. energy: -0.181 local terms energy: -41.500724 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -10.993 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -2.762 tors. eta vs tors. theta energy: -3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -79.224902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.224902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.224902 (E_RNA) where: Base-Base interactions energy: -26.203 where: short stacking energy: -26.203 Base-Backbone interact. energy: 0.897 local terms energy: -53.919112 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -12.787 flat angles P-C4'-P energy: -4.409 tors. eta vs tors. theta energy: -5.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -73.024033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.024033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.024033 (E_RNA) where: Base-Base interactions energy: -23.936 where: short stacking energy: -23.936 Base-Backbone interact. energy: -0.013 local terms energy: -49.074953 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -10.528 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -2.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -124.568653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.568653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.568653 (E_RNA) where: Base-Base interactions energy: -58.744 where: short stacking energy: -50.209 Base-Backbone interact. energy: -0.110 local terms energy: -65.714770 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -11.533 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -13.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -135.049309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.049309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.049309 (E_RNA) where: Base-Base interactions energy: -68.133 where: short stacking energy: -53.785 Base-Backbone interact. energy: -0.003 local terms energy: -66.913020 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -16.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -106.127928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.127928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.127928 (E_RNA) where: Base-Base interactions energy: -46.011 where: short stacking energy: -46.011 Base-Backbone interact. energy: -0.150 local terms energy: -59.967381 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -8.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -100.005838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.005838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.005838 (E_RNA) where: Base-Base interactions energy: -39.916 where: short stacking energy: -39.916 Base-Backbone interact. energy: -0.022 local terms energy: -60.068345 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -10.905 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -11.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -95.127066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.127066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.127066 (E_RNA) where: Base-Base interactions energy: -40.381 where: short stacking energy: -29.587 Base-Backbone interact. energy: -0.057 local terms energy: -54.688966 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -9.101 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -7.561 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: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -87.265122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.265122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.265122 (E_RNA) where: Base-Base interactions energy: -36.262 where: short stacking energy: -34.442 Base-Backbone interact. energy: -0.016 local terms energy: -50.986556 where: bonds (distance) C4'-P energy: -8.391 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -8.430 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -12.399 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: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -79.914411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.914411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.914411 (E_RNA) where: Base-Base interactions energy: -26.481 where: short stacking energy: -27.081 Base-Backbone interact. energy: 0.457 local terms energy: -53.890484 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -10.179 flat angles C4'-P-C4' energy: -11.186 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -5.909 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: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -83.554376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.554376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.554376 (E_RNA) where: Base-Base interactions energy: -30.846 where: short stacking energy: -30.846 Base-Backbone interact. energy: -0.044 local terms energy: -52.664258 where: bonds (distance) C4'-P energy: -8.842 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -10.577 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -7.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -76.284939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.284939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.284939 (E_RNA) where: Base-Base interactions energy: -29.381 where: short stacking energy: -24.726 Base-Backbone interact. energy: -0.097 local terms energy: -46.807540 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -11.659 flat angles C4'-P-C4' energy: -7.595 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -4.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -75.672555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.672555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.672555 (E_RNA) where: Base-Base interactions energy: -25.939 where: short stacking energy: -25.939 Base-Backbone interact. energy: -0.127 local terms energy: -49.606747 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -11.215 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -124.052649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.052649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.052649 (E_RNA) where: Base-Base interactions energy: -57.717 where: short stacking energy: -57.717 Base-Backbone interact. energy: -0.018 local terms energy: -66.317240 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -14.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -110.208469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.208469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.208469 (E_RNA) where: Base-Base interactions energy: -46.988 where: short stacking energy: -34.701 Base-Backbone interact. energy: -0.141 local terms energy: -63.079411 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -12.456 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: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -102.241841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.241841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.241841 (E_RNA) where: Base-Base interactions energy: -46.779 where: short stacking energy: -46.687 Base-Backbone interact. energy: -0.016 local terms energy: -55.446513 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -9.694 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -98.565946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.565946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.565946 (E_RNA) where: Base-Base interactions energy: -39.926 where: short stacking energy: -33.110 Base-Backbone interact. energy: -0.541 local terms energy: -58.099478 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -92.214840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.214840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.214840 (E_RNA) where: Base-Base interactions energy: -44.494 where: short stacking energy: -36.421 Base-Backbone interact. energy: 0.252 local terms energy: -47.972486 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -11.320 flat angles P-C4'-P energy: -6.887 tors. eta vs tors. theta energy: -2.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -87.140668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.140668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.140668 (E_RNA) where: Base-Base interactions energy: -42.522 where: short stacking energy: -41.382 Base-Backbone interact. energy: -0.351 local terms energy: -44.267637 where: bonds (distance) C4'-P energy: -7.761 bonds (distance) P-C4' energy: -12.330 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -7.084 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: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -81.044762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.044762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.044762 (E_RNA) where: Base-Base interactions energy: -32.698 where: short stacking energy: -25.784 Base-Backbone interact. energy: -0.026 local terms energy: -48.320790 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -8.505 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -3.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -75.352933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.352933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.352933 (E_RNA) where: Base-Base interactions energy: -22.377 where: short stacking energy: -24.877 Base-Backbone interact. energy: 0.545 local terms energy: -53.520887 where: bonds (distance) C4'-P energy: -11.300 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -2.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -73.052033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.052033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.052033 (E_RNA) where: Base-Base interactions energy: -25.949 where: short stacking energy: -24.530 Base-Backbone interact. energy: -0.489 local terms energy: -46.614209 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -8.121 flat angles P-C4'-P energy: -7.517 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -72.772930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.772930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.772930 (E_RNA) where: Base-Base interactions energy: -20.805 where: short stacking energy: -20.805 Base-Backbone interact. energy: -0.361 local terms energy: -51.606850 where: bonds (distance) C4'-P energy: -9.708 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -1.929 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: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -112.238799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.238799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.238799 (E_RNA) where: Base-Base interactions energy: -51.798 where: short stacking energy: -42.640 Base-Backbone interact. energy: -0.104 local terms energy: -60.336518 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -6.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -101.597882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.597882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.597882 (E_RNA) where: Base-Base interactions energy: -39.106 where: short stacking energy: -39.106 Base-Backbone interact. energy: -0.088 local terms energy: -62.403613 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -7.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -107.833471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.833471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.833471 (E_RNA) where: Base-Base interactions energy: -48.113 where: short stacking energy: -48.113 Base-Backbone interact. energy: -0.002 local terms energy: -59.718570 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -10.846 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: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -93.809801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.809801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.809801 (E_RNA) where: Base-Base interactions energy: -35.895 where: short stacking energy: -33.819 Base-Backbone interact. energy: -0.036 local terms energy: -57.879080 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -5.568 tors. eta vs tors. theta energy: -9.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -89.519437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.519437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.519437 (E_RNA) where: Base-Base interactions energy: -33.123 where: short stacking energy: -33.123 Base-Backbone interact. energy: -0.070 local terms energy: -56.326601 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -10.519 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -78.735466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.735466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.735466 (E_RNA) where: Base-Base interactions energy: -24.646 where: short stacking energy: -23.934 Base-Backbone interact. energy: -0.237 local terms energy: -53.852597 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -8.846 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -5.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -76.992328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.992328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.992328 (E_RNA) where: Base-Base interactions energy: -27.002 where: short stacking energy: -27.002 Base-Backbone interact. energy: -0.014 local terms energy: -49.976123 where: bonds (distance) C4'-P energy: -8.809 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -10.742 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -83.497587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.497587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.497587 (E_RNA) where: Base-Base interactions energy: -32.130 where: short stacking energy: -32.130 Base-Backbone interact. energy: -0.097 local terms energy: -51.269744 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -12.327 flat angles C4'-P-C4' energy: -10.149 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -7.747 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: 450 Temperature: 1.300000 Total energy: -84.577361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.577361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.577361 (E_RNA) where: Base-Base interactions energy: -28.934 where: short stacking energy: -28.934 Base-Backbone interact. energy: 0.915 local terms energy: -56.558237 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -67.918109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.918109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.918109 (E_RNA) where: Base-Base interactions energy: -21.040 where: short stacking energy: -19.964 Base-Backbone interact. energy: -0.127 local terms energy: -46.750816 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: 0.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -133.896352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.896352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.896352 (E_RNA) where: Base-Base interactions energy: -60.941 where: short stacking energy: -60.941 Base-Backbone interact. energy: -0.000 local terms energy: -72.955477 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -17.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -119.626847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.626847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.626847 (E_RNA) where: Base-Base interactions energy: -51.242 where: short stacking energy: -51.242 Base-Backbone interact. energy: -0.058 local terms energy: -68.326406 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -15.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -97.773434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.773434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.773434 (E_RNA) where: Base-Base interactions energy: -41.809 where: short stacking energy: -41.809 Base-Backbone interact. energy: -0.125 local terms energy: -55.839342 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -7.963 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -7.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -95.781630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.781630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.781630 (E_RNA) where: Base-Base interactions energy: -39.629 where: short stacking energy: -39.629 Base-Backbone interact. energy: -0.140 local terms energy: -56.013361 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -11.319 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -2.575 tors. eta vs tors. theta energy: -13.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -103.280544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.280544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.280544 (E_RNA) where: Base-Base interactions energy: -43.894 where: short stacking energy: -43.894 Base-Backbone interact. energy: -0.339 local terms energy: -59.047057 where: bonds (distance) C4'-P energy: -11.491 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -11.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -105.494287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.494287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.494287 (E_RNA) where: Base-Base interactions energy: -46.242 where: short stacking energy: -45.771 Base-Backbone interact. energy: 0.989 local terms energy: -60.241254 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -10.378 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: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -86.779793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.779793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.779793 (E_RNA) where: Base-Base interactions energy: -29.917 where: short stacking energy: -29.917 Base-Backbone interact. energy: -0.058 local terms energy: -56.804551 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -80.169464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.169464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.169464 (E_RNA) where: Base-Base interactions energy: -29.872 where: short stacking energy: -25.895 Base-Backbone interact. energy: -0.052 local terms energy: -50.245387 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -11.468 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -7.310 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: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -72.865378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.865378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.865378 (E_RNA) where: Base-Base interactions energy: -23.357 where: short stacking energy: -23.357 Base-Backbone interact. energy: -0.174 local terms energy: -49.334776 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -2.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -65.055707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.055707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.055707 (E_RNA) where: Base-Base interactions energy: -26.591 where: short stacking energy: -26.591 Base-Backbone interact. energy: -0.265 local terms energy: -38.200387 where: bonds (distance) C4'-P energy: -5.479 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -10.915 flat angles P-C4'-P energy: -4.602 tors. eta vs tors. theta energy: -3.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -124.799358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.799358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.799358 (E_RNA) where: Base-Base interactions energy: -59.773 where: short stacking energy: -50.012 Base-Backbone interact. energy: -0.004 local terms energy: -65.022225 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -9.764 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: 452 Temperature: 0.950000 Total energy: -109.608528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.608528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.608528 (E_RNA) where: Base-Base interactions energy: -44.895 where: short stacking energy: -44.895 Base-Backbone interact. energy: 1.680 local terms energy: -66.393523 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -12.054 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: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -106.483886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.483886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.483886 (E_RNA) where: Base-Base interactions energy: -44.691 where: short stacking energy: -39.141 Base-Backbone interact. energy: -0.512 local terms energy: -61.280714 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -10.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -101.902712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.902712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.902712 (E_RNA) where: Base-Base interactions energy: -35.525 where: short stacking energy: -35.525 Base-Backbone interact. energy: -0.056 local terms energy: -66.321110 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -10.362 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -13.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -97.732272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.732272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.732272 (E_RNA) where: Base-Base interactions energy: -39.715 where: short stacking energy: -39.715 Base-Backbone interact. energy: 0.066 local terms energy: -58.082794 where: bonds (distance) C4'-P energy: -10.261 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -11.452 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -10.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -83.257124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.257124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.257124 (E_RNA) where: Base-Base interactions energy: -32.279 where: short stacking energy: -32.279 Base-Backbone interact. energy: -0.001 local terms energy: -50.977177 where: bonds (distance) C4'-P energy: -8.994 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -12.950 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -77.731127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.731127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.731127 (E_RNA) where: Base-Base interactions energy: -30.801 where: short stacking energy: -26.986 Base-Backbone interact. energy: -0.262 local terms energy: -46.668482 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -6.593 tors. eta vs tors. theta energy: 0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -84.888867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.888867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.888867 (E_RNA) where: Base-Base interactions energy: -26.765 where: short stacking energy: -27.765 Base-Backbone interact. energy: -0.006 local terms energy: -58.117684 where: bonds (distance) C4'-P energy: -10.564 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -9.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -68.728423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.728423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.728423 (E_RNA) where: Base-Base interactions energy: -28.444 where: short stacking energy: -19.733 Base-Backbone interact. energy: -0.065 local terms energy: -40.219193 where: bonds (distance) C4'-P energy: -9.678 bonds (distance) P-C4' energy: -9.573 flat angles C4'-P-C4' energy: -10.872 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -1.646 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: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -66.698386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.698386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.698386 (E_RNA) where: Base-Base interactions energy: -15.254 where: short stacking energy: -14.516 Base-Backbone interact. energy: -0.145 local terms energy: -51.299034 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -10.692 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -113.343098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.343098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.343098 (E_RNA) where: Base-Base interactions energy: -48.774 where: short stacking energy: -48.774 Base-Backbone interact. energy: -0.072 local terms energy: -64.496912 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -11.269 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -11.552 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: 453 Temperature: 0.950000 Total energy: -123.614872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.614872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.614872 (E_RNA) where: Base-Base interactions energy: -58.191 where: short stacking energy: -58.191 Base-Backbone interact. energy: -0.024 local terms energy: -65.400266 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -11.439 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -16.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -98.429066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.429066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.429066 (E_RNA) where: Base-Base interactions energy: -36.045 where: short stacking energy: -36.045 Base-Backbone interact. energy: -0.033 local terms energy: -62.351205 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -9.424 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -9.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -106.510645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.510645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.510645 (E_RNA) where: Base-Base interactions energy: -43.118 where: short stacking energy: -39.210 Base-Backbone interact. energy: -0.003 local terms energy: -63.388831 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -11.049 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -14.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -92.659327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.659327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.659327 (E_RNA) where: Base-Base interactions energy: -30.668 where: short stacking energy: -30.668 Base-Backbone interact. energy: -0.169 local terms energy: -61.822315 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -9.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -80.576847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.576847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.576847 (E_RNA) where: Base-Base interactions energy: -30.699 where: short stacking energy: -27.300 Base-Backbone interact. energy: -0.152 local terms energy: -49.726271 where: bonds (distance) C4'-P energy: -7.060 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -10.223 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -85.772959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.772959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.772959 (E_RNA) where: Base-Base interactions energy: -35.595 where: short stacking energy: -35.595 Base-Backbone interact. energy: -0.291 local terms energy: -49.886783 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -8.891 flat angles P-C4'-P energy: -4.161 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -75.587618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.587618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.587618 (E_RNA) where: Base-Base interactions energy: -27.345 where: short stacking energy: -22.576 Base-Backbone interact. energy: -0.309 local terms energy: -47.933921 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -10.077 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -0.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -78.556028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.556028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.556028 (E_RNA) where: Base-Base interactions energy: -29.826 where: short stacking energy: -29.826 Base-Backbone interact. energy: -0.120 local terms energy: -48.610582 where: bonds (distance) C4'-P energy: -11.036 bonds (distance) P-C4' energy: -10.118 flat angles C4'-P-C4' energy: -10.303 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -4.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -69.534928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.534928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.534928 (E_RNA) where: Base-Base interactions energy: -24.690 where: short stacking energy: -24.690 Base-Backbone interact. energy: -0.220 local terms energy: -44.625076 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -10.381 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -128.198363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.198363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.198363 (E_RNA) where: Base-Base interactions energy: -58.999 where: short stacking energy: -58.999 Base-Backbone interact. energy: -0.000 local terms energy: -69.199718 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -5.294 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -112.228031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.228031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.228031 (E_RNA) where: Base-Base interactions energy: -49.352 where: short stacking energy: -49.852 Base-Backbone interact. energy: -0.188 local terms energy: -62.687392 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -13.068 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: 454 Temperature: 1.000000 Total energy: -113.042077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.042077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.042077 (E_RNA) where: Base-Base interactions energy: -50.864 where: short stacking energy: -50.612 Base-Backbone interact. energy: -0.005 local terms energy: -62.173138 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -9.903 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: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -83.831648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.831648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.831648 (E_RNA) where: Base-Base interactions energy: -30.915 where: short stacking energy: -22.088 Base-Backbone interact. energy: -0.185 local terms energy: -52.731574 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -8.948 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: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -96.117912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.117912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.117912 (E_RNA) where: Base-Base interactions energy: -45.141 where: short stacking energy: -26.902 Base-Backbone interact. energy: -0.667 local terms energy: -50.309818 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -2.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -80.376313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.376313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.376313 (E_RNA) where: Base-Base interactions energy: -35.438 where: short stacking energy: -24.661 Base-Backbone interact. energy: -0.352 local terms energy: -44.586529 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -12.500 flat angles C4'-P-C4' energy: -11.117 flat angles P-C4'-P energy: -10.513 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: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -83.234040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.234040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.234040 (E_RNA) where: Base-Base interactions energy: -30.351 where: short stacking energy: -30.351 Base-Backbone interact. energy: -0.126 local terms energy: -52.756989 where: bonds (distance) C4'-P energy: -11.934 bonds (distance) P-C4' energy: -11.122 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -7.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -88.182698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.182698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.182698 (E_RNA) where: Base-Base interactions energy: -37.318 where: short stacking energy: -35.761 Base-Backbone interact. energy: -0.106 local terms energy: -50.758179 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -11.553 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -7.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -70.971845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.971845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.971845 (E_RNA) where: Base-Base interactions energy: -25.721 where: short stacking energy: -25.721 Base-Backbone interact. energy: -0.504 local terms energy: -44.746606 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -6.069 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -3.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -70.813529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.813529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.813529 (E_RNA) where: Base-Base interactions energy: -19.730 where: short stacking energy: -19.730 Base-Backbone interact. energy: -0.093 local terms energy: -50.990199 where: bonds (distance) C4'-P energy: -10.949 bonds (distance) P-C4' energy: -11.842 flat angles C4'-P-C4' energy: -8.875 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -132.917269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.917269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.917269 (E_RNA) where: Base-Base interactions energy: -55.790 where: short stacking energy: -55.790 Base-Backbone interact. energy: -0.017 local terms energy: -77.110598 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -19.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -131.055923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.055923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.055923 (E_RNA) where: Base-Base interactions energy: -57.270 where: short stacking energy: -57.270 Base-Backbone interact. energy: -0.002 local terms energy: -73.784442 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -19.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -107.172192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.172192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.172192 (E_RNA) where: Base-Base interactions energy: -44.926 where: short stacking energy: -39.969 Base-Backbone interact. energy: 0.460 local terms energy: -62.706696 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -6.354 tors. eta vs tors. theta energy: -9.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -114.467021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.467021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.467021 (E_RNA) where: Base-Base interactions energy: -53.172 where: short stacking energy: -43.794 Base-Backbone interact. energy: -0.003 local terms energy: -61.291975 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -10.583 flat angles P-C4'-P energy: -5.070 tors. eta vs tors. theta energy: -14.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -94.386235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.386235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.386235 (E_RNA) where: Base-Base interactions energy: -29.441 where: short stacking energy: -29.441 Base-Backbone interact. energy: -0.135 local terms energy: -64.810777 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -6.228 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: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -86.780090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.780090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.780090 (E_RNA) where: Base-Base interactions energy: -32.776 where: short stacking energy: -29.817 Base-Backbone interact. energy: -0.326 local terms energy: -53.678165 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -10.756 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: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -79.177635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.177635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.177635 (E_RNA) where: Base-Base interactions energy: -23.136 where: short stacking energy: -23.136 Base-Backbone interact. energy: -2.815 local terms energy: -53.226242 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -11.413 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -2.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -77.846413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.846413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.846413 (E_RNA) where: Base-Base interactions energy: -27.496 where: short stacking energy: -27.496 Base-Backbone interact. energy: -0.024 local terms energy: -50.326224 where: bonds (distance) C4'-P energy: -10.293 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -7.491 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -7.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -75.800868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.800868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.800868 (E_RNA) where: Base-Base interactions energy: -20.001 where: short stacking energy: -20.001 Base-Backbone interact. energy: -0.055 local terms energy: -55.744976 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -3.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -74.510796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.510796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.510796 (E_RNA) where: Base-Base interactions energy: -21.690 where: short stacking energy: -21.249 Base-Backbone interact. energy: -0.082 local terms energy: -52.739019 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -119.554378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.554378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.554378 (E_RNA) where: Base-Base interactions energy: -56.325 where: short stacking energy: -56.325 Base-Backbone interact. energy: -0.000 local terms energy: -63.228924 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -9.998 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -13.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -128.877940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.877940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.877940 (E_RNA) where: Base-Base interactions energy: -59.111 where: short stacking energy: -59.111 Base-Backbone interact. energy: -0.001 local terms energy: -69.766219 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -105.962882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.962882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.962882 (E_RNA) where: Base-Base interactions energy: -43.723 where: short stacking energy: -42.210 Base-Backbone interact. energy: -0.080 local terms energy: -62.159384 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -11.101 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -9.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -108.684664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.684664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.684664 (E_RNA) where: Base-Base interactions energy: -47.953 where: short stacking energy: -35.494 Base-Backbone interact. energy: -0.115 local terms energy: -60.617115 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -11.953 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -12.377 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: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -93.210500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.210500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.210500 (E_RNA) where: Base-Base interactions energy: -34.495 where: short stacking energy: -34.495 Base-Backbone interact. energy: -0.112 local terms energy: -58.603184 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -13.001 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -5.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -99.464732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.464732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.464732 (E_RNA) where: Base-Base interactions energy: -39.705 where: short stacking energy: -32.130 Base-Backbone interact. energy: -0.411 local terms energy: -59.348994 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -11.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -75.349688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.349688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.349688 (E_RNA) where: Base-Base interactions energy: -29.844 where: short stacking energy: -29.844 Base-Backbone interact. energy: -0.160 local terms energy: -45.345474 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -10.853 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: 0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -76.975616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.975616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.975616 (E_RNA) where: Base-Base interactions energy: -22.165 where: short stacking energy: -19.504 Base-Backbone interact. energy: 0.106 local terms energy: -54.917081 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -11.782 flat angles P-C4'-P energy: -10.703 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: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -80.353069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.353069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.353069 (E_RNA) where: Base-Base interactions energy: -27.438 where: short stacking energy: -27.438 Base-Backbone interact. energy: -0.062 local terms energy: -52.853096 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -11.046 flat angles P-C4'-P energy: -6.904 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: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -77.499438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.499438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.499438 (E_RNA) where: Base-Base interactions energy: -26.261 where: short stacking energy: -26.261 Base-Backbone interact. energy: -0.181 local terms energy: -51.057236 where: bonds (distance) C4'-P energy: -10.643 bonds (distance) P-C4' energy: -12.113 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -115.342801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.342801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.342801 (E_RNA) where: Base-Base interactions energy: -45.810 where: short stacking energy: -45.810 Base-Backbone interact. energy: -0.057 local terms energy: -69.475178 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -14.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -104.887821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.887821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.887821 (E_RNA) where: Base-Base interactions energy: -49.504 where: short stacking energy: -36.323 Base-Backbone interact. energy: 0.098 local terms energy: -55.482095 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -11.718 flat angles P-C4'-P energy: -10.154 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: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -122.845289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.845289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.845289 (E_RNA) where: Base-Base interactions energy: -61.106 where: short stacking energy: -61.106 Base-Backbone interact. energy: -0.000 local terms energy: -61.739058 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -6.494 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: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -106.114321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.114321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.114321 (E_RNA) where: Base-Base interactions energy: -47.557 where: short stacking energy: -47.557 Base-Backbone interact. energy: 0.299 local terms energy: -58.856475 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -11.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -93.915812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.915812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.915812 (E_RNA) where: Base-Base interactions energy: -36.644 where: short stacking energy: -34.659 Base-Backbone interact. energy: -0.385 local terms energy: -56.886413 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -8.999 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: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -84.384073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.384073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.384073 (E_RNA) where: Base-Base interactions energy: -28.264 where: short stacking energy: -27.970 Base-Backbone interact. energy: -0.081 local terms energy: -56.039182 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -7.023 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -89.668080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.668080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.668080 (E_RNA) where: Base-Base interactions energy: -34.173 where: short stacking energy: -34.173 Base-Backbone interact. energy: 0.660 local terms energy: -56.155189 where: bonds (distance) C4'-P energy: -8.308 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -11.219 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -12.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -71.454024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.454024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.454024 (E_RNA) where: Base-Base interactions energy: -26.163 where: short stacking energy: -20.921 Base-Backbone interact. energy: -0.604 local terms energy: -44.686477 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: 1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -82.961185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.961185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.961185 (E_RNA) where: Base-Base interactions energy: -32.789 where: short stacking energy: -29.190 Base-Backbone interact. energy: 1.346 local terms energy: -51.517384 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -71.274017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.274017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.274017 (E_RNA) where: Base-Base interactions energy: -21.080 where: short stacking energy: -19.869 Base-Backbone interact. energy: -0.004 local terms energy: -50.190273 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -11.768 flat angles P-C4'-P energy: -2.524 tors. eta vs tors. theta energy: -3.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -144.940403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.940403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.940403 (E_RNA) where: Base-Base interactions energy: -64.101 where: short stacking energy: -64.101 Base-Backbone interact. energy: -0.000 local terms energy: -80.839834 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -126.667772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.667772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.667772 (E_RNA) where: Base-Base interactions energy: -65.662 where: short stacking energy: -36.171 Base-Backbone interact. energy: -0.181 local terms energy: -60.824820 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -7.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -123.194553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.194553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.194553 (E_RNA) where: Base-Base interactions energy: -53.691 where: short stacking energy: -53.691 Base-Backbone interact. energy: -0.080 local terms energy: -69.423294 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -13.047 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -14.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -103.256816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.256816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.256816 (E_RNA) where: Base-Base interactions energy: -42.887 where: short stacking energy: -42.887 Base-Backbone interact. energy: -0.179 local terms energy: -60.191122 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -12.575 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -91.987514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.987514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.987514 (E_RNA) where: Base-Base interactions energy: -33.919 where: short stacking energy: -33.919 Base-Backbone interact. energy: 0.174 local terms energy: -58.242379 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -6.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -87.153693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.153693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.153693 (E_RNA) where: Base-Base interactions energy: -30.682 where: short stacking energy: -28.800 Base-Backbone interact. energy: 1.100 local terms energy: -57.571378 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -8.297 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: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -83.161333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.161333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.161333 (E_RNA) where: Base-Base interactions energy: -31.166 where: short stacking energy: -27.497 Base-Backbone interact. energy: -0.170 local terms energy: -51.825487 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -6.141 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: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -79.038080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.038080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.038080 (E_RNA) where: Base-Base interactions energy: -22.172 where: short stacking energy: -22.172 Base-Backbone interact. energy: -0.092 local terms energy: -56.774504 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -10.345 flat angles P-C4'-P energy: -11.949 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: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -69.147933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.147933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.147933 (E_RNA) where: Base-Base interactions energy: -21.960 where: short stacking energy: -21.960 Base-Backbone interact. energy: -0.051 local terms energy: -47.136596 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -8.017 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -68.722057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.722057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.722057 (E_RNA) where: Base-Base interactions energy: -19.476 where: short stacking energy: -19.476 Base-Backbone interact. energy: -0.096 local terms energy: -49.149824 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -4.633 tors. eta vs tors. theta energy: -2.918 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: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -149.349887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.349887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.349887 (E_RNA) where: Base-Base interactions energy: -74.642 where: short stacking energy: -66.512 Base-Backbone interact. energy: -0.005 local terms energy: -74.703563 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -13.587 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -9.469 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: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -111.489114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.489114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.489114 (E_RNA) where: Base-Base interactions energy: -44.921 where: short stacking energy: -44.921 Base-Backbone interact. energy: -0.105 local terms energy: -66.463616 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -11.387 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: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -126.381289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.381289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.381289 (E_RNA) where: Base-Base interactions energy: -64.861 where: short stacking energy: -44.941 Base-Backbone interact. energy: 1.964 local terms energy: -63.484494 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -13.308 flat angles C4'-P-C4' energy: -10.815 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -14.073 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: 459 Temperature: 1.050000 Total energy: -100.918963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.918963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.918963 (E_RNA) where: Base-Base interactions energy: -39.548 where: short stacking energy: -39.548 Base-Backbone interact. energy: -0.009 local terms energy: -61.361952 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -11.868 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: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -100.484569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.484569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.484569 (E_RNA) where: Base-Base interactions energy: -38.509 where: short stacking energy: -36.214 Base-Backbone interact. energy: -0.233 local terms energy: -61.742119 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -11.603 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -13.195 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: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -88.974567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.974567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.974567 (E_RNA) where: Base-Base interactions energy: -40.780 where: short stacking energy: -40.780 Base-Backbone interact. energy: -0.106 local terms energy: -48.088557 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -11.554 flat angles C4'-P-C4' energy: -12.300 flat angles P-C4'-P energy: -1.990 tors. eta vs tors. theta energy: -8.430 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: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -82.542694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.542694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.542694 (E_RNA) where: Base-Base interactions energy: -25.450 where: short stacking energy: -25.450 Base-Backbone interact. energy: -0.008 local terms energy: -57.084725 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -4.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -82.087072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.087072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.087072 (E_RNA) where: Base-Base interactions energy: -22.375 where: short stacking energy: -22.375 Base-Backbone interact. energy: -0.015 local terms energy: -59.696797 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -84.111720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.111720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.111720 (E_RNA) where: Base-Base interactions energy: -30.520 where: short stacking energy: -30.520 Base-Backbone interact. energy: -0.014 local terms energy: -53.577839 where: bonds (distance) C4'-P energy: -7.136 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -9.680 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -9.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -66.439819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.439819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.439819 (E_RNA) where: Base-Base interactions energy: -23.649 where: short stacking energy: -23.649 Base-Backbone interact. energy: 0.907 local terms energy: -43.697527 where: bonds (distance) C4'-P energy: -8.838 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -8.108 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -5.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -148.280109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.280109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.280109 (E_RNA) where: Base-Base interactions energy: -73.056 where: short stacking energy: -61.015 Base-Backbone interact. energy: -0.048 local terms energy: -75.176122 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -9.431 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: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -116.089538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.089538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.089538 (E_RNA) where: Base-Base interactions energy: -59.057 where: short stacking energy: -37.883 Base-Backbone interact. energy: 1.044 local terms energy: -58.077193 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -8.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -110.204780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.204780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.204780 (E_RNA) where: Base-Base interactions energy: -44.342 where: short stacking energy: -36.334 Base-Backbone interact. energy: -0.230 local terms energy: -65.633074 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -9.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -114.232530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.232530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.232530 (E_RNA) where: Base-Base interactions energy: -47.751 where: short stacking energy: -39.187 Base-Backbone interact. energy: -0.418 local terms energy: -66.063161 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -12.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -87.074495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.074495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.074495 (E_RNA) where: Base-Base interactions energy: -33.212 where: short stacking energy: -33.212 Base-Backbone interact. energy: -0.001 local terms energy: -53.861837 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -11.966 flat angles P-C4'-P energy: -8.813 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: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -86.099277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.099277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.099277 (E_RNA) where: Base-Base interactions energy: -30.163 where: short stacking energy: -30.163 Base-Backbone interact. energy: -0.042 local terms energy: -55.894135 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -11.295 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -5.671 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: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -80.076420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.076420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.076420 (E_RNA) where: Base-Base interactions energy: -22.849 where: short stacking energy: -22.849 Base-Backbone interact. energy: -0.013 local terms energy: -57.214267 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -9.052 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: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -81.889986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.889986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.889986 (E_RNA) where: Base-Base interactions energy: -22.140 where: short stacking energy: -20.001 Base-Backbone interact. energy: -0.393 local terms energy: -59.356907 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -11.451 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: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -76.840211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.840211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.840211 (E_RNA) where: Base-Base interactions energy: -26.867 where: short stacking energy: -26.867 Base-Backbone interact. energy: -0.094 local terms energy: -49.878668 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -12.000 flat angles P-C4'-P energy: -4.720 tors. eta vs tors. theta energy: -8.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -66.184234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.184234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.184234 (E_RNA) where: Base-Base interactions energy: -25.956 where: short stacking energy: -25.956 Base-Backbone interact. energy: -0.355 local terms energy: -39.873219 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -10.546 flat angles P-C4'-P energy: -4.604 tors. eta vs tors. theta energy: -1.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -142.817918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.817918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.817918 (E_RNA) where: Base-Base interactions energy: -71.062 where: short stacking energy: -54.253 Base-Backbone interact. energy: -0.003 local terms energy: -71.752676 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -15.617 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: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -120.229789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.229789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.229789 (E_RNA) where: Base-Base interactions energy: -56.287 where: short stacking energy: -56.287 Base-Backbone interact. energy: -0.012 local terms energy: -63.930965 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -10.517 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -15.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -118.218090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.218090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.218090 (E_RNA) where: Base-Base interactions energy: -61.474 where: short stacking energy: -42.561 Base-Backbone interact. energy: -0.786 local terms energy: -55.957388 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -11.217 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -7.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -112.791832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.791832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.791832 (E_RNA) where: Base-Base interactions energy: -48.951 where: short stacking energy: -36.849 Base-Backbone interact. energy: -0.244 local terms energy: -63.596749 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -5.935 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: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -108.349613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.349613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.349613 (E_RNA) where: Base-Base interactions energy: -44.021 where: short stacking energy: -43.024 Base-Backbone interact. energy: -0.001 local terms energy: -64.327874 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -8.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -86.557461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.557461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.557461 (E_RNA) where: Base-Base interactions energy: -31.170 where: short stacking energy: -31.170 Base-Backbone interact. energy: -0.054 local terms energy: -55.333516 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -5.763 tors. eta vs tors. theta energy: -9.078 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: 461 Temperature: 1.200000 Total energy: -73.580357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.580357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.580357 (E_RNA) where: Base-Base interactions energy: -26.368 where: short stacking energy: -24.582 Base-Backbone interact. energy: -0.232 local terms energy: -46.980348 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -11.514 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -0.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -82.315387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.315387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.315387 (E_RNA) where: Base-Base interactions energy: -22.656 where: short stacking energy: -22.656 Base-Backbone interact. energy: 0.391 local terms energy: -60.050020 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -3.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -77.851150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.851150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.851150 (E_RNA) where: Base-Base interactions energy: -29.312 where: short stacking energy: -29.312 Base-Backbone interact. energy: -0.101 local terms energy: -48.438529 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -11.522 flat angles C4'-P-C4' energy: -9.151 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -7.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -72.435040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.435040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.435040 (E_RNA) where: Base-Base interactions energy: -27.059 where: short stacking energy: -22.324 Base-Backbone interact. energy: -0.093 local terms energy: -45.283242 where: bonds (distance) C4'-P energy: -7.513 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -4.024 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -145.262492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.262492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.262492 (E_RNA) where: Base-Base interactions energy: -68.150 where: short stacking energy: -55.185 Base-Backbone interact. energy: -0.018 local terms energy: -77.094197 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -18.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -121.847416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.847416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.847416 (E_RNA) where: Base-Base interactions energy: -47.025 where: short stacking energy: -47.025 Base-Backbone interact. energy: -0.026 local terms energy: -74.796388 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -14.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -103.083852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.083852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.083852 (E_RNA) where: Base-Base interactions energy: -45.122 where: short stacking energy: -45.122 Base-Backbone interact. energy: 0.145 local terms energy: -58.107174 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -11.730 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -11.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -92.934082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.934082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.934082 (E_RNA) where: Base-Base interactions energy: -32.587 where: short stacking energy: -32.587 Base-Backbone interact. energy: -0.177 local terms energy: -60.169919 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -9.989 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: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -96.655496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.655496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.655496 (E_RNA) where: Base-Base interactions energy: -36.845 where: short stacking energy: -36.845 Base-Backbone interact. energy: -0.004 local terms energy: -59.806326 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -4.400 tors. eta vs tors. theta energy: -12.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -80.267196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.267196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.267196 (E_RNA) where: Base-Base interactions energy: -28.620 where: short stacking energy: -26.744 Base-Backbone interact. energy: -0.138 local terms energy: -51.509795 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -2.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -83.996083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.996083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.996083 (E_RNA) where: Base-Base interactions energy: -37.996 where: short stacking energy: -37.996 Base-Backbone interact. energy: -0.101 local terms energy: -45.898864 where: bonds (distance) C4'-P energy: -4.979 bonds (distance) P-C4' energy: -11.344 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -8.886 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: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -77.734848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.734848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.734848 (E_RNA) where: Base-Base interactions energy: -41.804 where: short stacking energy: -29.584 Base-Backbone interact. energy: -0.099 local terms energy: -35.831453 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -7.941 flat angles C4'-P-C4' energy: -11.876 flat angles P-C4'-P energy: -4.181 tors. eta vs tors. theta energy: 0.378 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: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -72.748094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.748094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.748094 (E_RNA) where: Base-Base interactions energy: -29.565 where: short stacking energy: -27.435 Base-Backbone interact. energy: -0.247 local terms energy: -42.936024 where: bonds (distance) C4'-P energy: -11.015 bonds (distance) P-C4' energy: -11.071 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -4.859 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: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -66.384174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.384174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.384174 (E_RNA) where: Base-Base interactions energy: -19.071 where: short stacking energy: -19.071 Base-Backbone interact. energy: -0.100 local terms energy: -47.212721 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -11.462 flat angles P-C4'-P energy: -7.040 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: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -131.062112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.062112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.062112 (E_RNA) where: Base-Base interactions energy: -55.390 where: short stacking energy: -55.390 Base-Backbone interact. energy: -0.010 local terms energy: -75.661877 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -16.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -117.354511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.354511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.354511 (E_RNA) where: Base-Base interactions energy: -44.246 where: short stacking energy: -44.246 Base-Backbone interact. energy: -0.063 local terms energy: -73.044821 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -12.837 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -15.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -108.271079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.271079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.271079 (E_RNA) where: Base-Base interactions energy: -44.719 where: short stacking energy: -43.577 Base-Backbone interact. energy: -0.021 local terms energy: -63.531367 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -10.642 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: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -101.155394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.155394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.155394 (E_RNA) where: Base-Base interactions energy: -36.396 where: short stacking energy: -31.052 Base-Backbone interact. energy: -0.054 local terms energy: -64.705276 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -7.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -90.323290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.323290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.323290 (E_RNA) where: Base-Base interactions energy: -31.918 where: short stacking energy: -31.852 Base-Backbone interact. energy: -0.048 local terms energy: -58.357581 where: bonds (distance) C4'-P energy: -10.324 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -9.160 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: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -79.827555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.827555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.827555 (E_RNA) where: Base-Base interactions energy: -27.285 where: short stacking energy: -24.219 Base-Backbone interact. energy: -0.455 local terms energy: -52.087581 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -1.399 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: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -79.983174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.983174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.983174 (E_RNA) where: Base-Base interactions energy: -24.452 where: short stacking energy: -23.628 Base-Backbone interact. energy: -0.230 local terms energy: -55.300820 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -3.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -80.484387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.484387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.484387 (E_RNA) where: Base-Base interactions energy: -31.276 where: short stacking energy: -23.180 Base-Backbone interact. energy: -0.092 local terms energy: -49.116581 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -9.577 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: 1.064 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: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -74.207449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.207449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.207449 (E_RNA) where: Base-Base interactions energy: -23.828 where: short stacking energy: -22.844 Base-Backbone interact. energy: -0.180 local terms energy: -50.199199 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -11.338 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -1.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -69.157157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.157157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.157157 (E_RNA) where: Base-Base interactions energy: -27.861 where: short stacking energy: -27.861 Base-Backbone interact. energy: -0.066 local terms energy: -41.230503 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -11.408 flat angles C4'-P-C4' energy: -10.870 flat angles P-C4'-P energy: -6.007 tors. eta vs tors. theta energy: -1.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -117.925784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.925784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.925784 (E_RNA) where: Base-Base interactions energy: -53.752 where: short stacking energy: -53.752 Base-Backbone interact. energy: -0.001 local terms energy: -64.172048 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -9.235 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -15.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -106.930567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.930567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.930567 (E_RNA) where: Base-Base interactions energy: -47.935 where: short stacking energy: -41.476 Base-Backbone interact. energy: -0.146 local terms energy: -58.849463 where: bonds (distance) C4'-P energy: -8.897 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -5.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -110.751951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.751951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.751951 (E_RNA) where: Base-Base interactions energy: -49.657 where: short stacking energy: -39.639 Base-Backbone interact. energy: -0.120 local terms energy: -60.975516 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -10.758 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -12.925 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: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -95.175017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.175017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.175017 (E_RNA) where: Base-Base interactions energy: -38.343 where: short stacking energy: -38.343 Base-Backbone interact. energy: -0.064 local terms energy: -56.767763 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -10.841 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -6.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -89.070822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.070822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.070822 (E_RNA) where: Base-Base interactions energy: -36.470 where: short stacking energy: -29.781 Base-Backbone interact. energy: -0.311 local terms energy: -52.289827 where: bonds (distance) C4'-P energy: -9.605 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -1.751 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: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -79.875646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.875646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.875646 (E_RNA) where: Base-Base interactions energy: -23.940 where: short stacking energy: -23.940 Base-Backbone interact. energy: -0.166 local terms energy: -55.770562 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -9.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -88.617493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.617493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.617493 (E_RNA) where: Base-Base interactions energy: -40.836 where: short stacking energy: -32.542 Base-Backbone interact. energy: -0.042 local terms energy: -47.738864 where: bonds (distance) C4'-P energy: -7.761 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -8.562 flat angles P-C4'-P energy: -9.155 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: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -78.878653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.878653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.878653 (E_RNA) where: Base-Base interactions energy: -35.038 where: short stacking energy: -26.526 Base-Backbone interact. energy: -0.205 local terms energy: -43.636095 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -10.668 flat angles C4'-P-C4' energy: -4.407 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -71.095659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.095659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.095659 (E_RNA) where: Base-Base interactions energy: -20.775 where: short stacking energy: -20.775 Base-Backbone interact. energy: -0.050 local terms energy: -50.270973 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -8.368 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -74.331094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.331094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.331094 (E_RNA) where: Base-Base interactions energy: -29.666 where: short stacking energy: -30.266 Base-Backbone interact. energy: -0.168 local terms energy: -44.496886 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -5.242 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -2.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -117.217332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.217332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.217332 (E_RNA) where: Base-Base interactions energy: -52.215 where: short stacking energy: -52.215 Base-Backbone interact. energy: -0.108 local terms energy: -64.894064 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -10.469 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: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -126.287237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.287237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.287237 (E_RNA) where: Base-Base interactions energy: -59.489 where: short stacking energy: -59.489 Base-Backbone interact. energy: -0.032 local terms energy: -66.766274 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -12.191 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -16.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -110.828294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.828294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.828294 (E_RNA) where: Base-Base interactions energy: -49.776 where: short stacking energy: -44.356 Base-Backbone interact. energy: -0.209 local terms energy: -60.842682 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -6.826 tors. eta vs tors. theta energy: -11.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -97.343150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.343150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.343150 (E_RNA) where: Base-Base interactions energy: -37.390 where: short stacking energy: -36.833 Base-Backbone interact. energy: 0.078 local terms energy: -60.031006 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -8.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -92.948308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.948308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.948308 (E_RNA) where: Base-Base interactions energy: -40.226 where: short stacking energy: -40.226 Base-Backbone interact. energy: -0.120 local terms energy: -52.602134 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -9.321 flat angles P-C4'-P energy: -4.199 tors. eta vs tors. theta energy: -10.436 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: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -87.281705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.281705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.281705 (E_RNA) where: Base-Base interactions energy: -26.894 where: short stacking energy: -26.894 Base-Backbone interact. energy: -0.070 local terms energy: -60.317164 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -10.437 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -6.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -87.171175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.171175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.171175 (E_RNA) where: Base-Base interactions energy: -31.189 where: short stacking energy: -29.530 Base-Backbone interact. energy: -0.189 local terms energy: -55.792970 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -12.708 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: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -78.389088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.389088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.389088 (E_RNA) where: Base-Base interactions energy: -20.898 where: short stacking energy: -20.898 Base-Backbone interact. energy: 0.185 local terms energy: -57.675745 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -3.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -69.887409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.887409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.887409 (E_RNA) where: Base-Base interactions energy: -23.253 where: short stacking energy: -9.911 Base-Backbone interact. energy: 0.547 local terms energy: -47.180656 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -10.049 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: 2.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -66.055558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.055558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.055558 (E_RNA) where: Base-Base interactions energy: -17.405 where: short stacking energy: -17.505 Base-Backbone interact. energy: -0.213 local terms energy: -48.438497 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -10.636 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -2.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -121.884077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.884077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.884077 (E_RNA) where: Base-Base interactions energy: -53.734 where: short stacking energy: -53.734 Base-Backbone interact. energy: 1.525 local terms energy: -69.675200 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -16.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -144.877314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.877314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.877314 (E_RNA) where: Base-Base interactions energy: -72.495 where: short stacking energy: -56.487 Base-Backbone interact. energy: -0.102 local terms energy: -72.280895 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -11.691 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -9.523 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: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -119.039572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.039572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.039572 (E_RNA) where: Base-Base interactions energy: -50.183 where: short stacking energy: -50.183 Base-Backbone interact. energy: -0.000 local terms energy: -68.857023 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -16.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -90.510238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.510238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.510238 (E_RNA) where: Base-Base interactions energy: -30.751 where: short stacking energy: -30.751 Base-Backbone interact. energy: 0.187 local terms energy: -59.946145 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -9.899 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: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -90.950887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.950887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.950887 (E_RNA) where: Base-Base interactions energy: -30.030 where: short stacking energy: -31.030 Base-Backbone interact. energy: -0.093 local terms energy: -60.828119 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -11.120 flat angles P-C4'-P energy: -9.695 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: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -83.881562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.881562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.881562 (E_RNA) where: Base-Base interactions energy: -29.291 where: short stacking energy: -29.291 Base-Backbone interact. energy: -0.089 local terms energy: -54.501869 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -4.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -79.746268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.746268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.746268 (E_RNA) where: Base-Base interactions energy: -23.499 where: short stacking energy: -23.499 Base-Backbone interact. energy: 0.605 local terms energy: -56.852420 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -10.141 flat angles P-C4'-P energy: -11.996 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: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -83.726834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.726834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.726834 (E_RNA) where: Base-Base interactions energy: -37.289 where: short stacking energy: -36.302 Base-Backbone interact. energy: -0.368 local terms energy: -46.070466 where: bonds (distance) C4'-P energy: -9.451 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -9.089 flat angles P-C4'-P energy: -4.914 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: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -77.363070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.363070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.363070 (E_RNA) where: Base-Base interactions energy: -33.145 where: short stacking energy: -32.577 Base-Backbone interact. energy: 1.025 local terms energy: -45.242885 where: bonds (distance) C4'-P energy: -10.167 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -10.218 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: -4.868 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: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -79.789557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.789557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.789557 (E_RNA) where: Base-Base interactions energy: -33.173 where: short stacking energy: -24.463 Base-Backbone interact. energy: -0.126 local terms energy: -46.490423 where: bonds (distance) C4'-P energy: -9.969 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -6.795 tors. eta vs tors. theta energy: -1.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -140.373086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.373086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.373086 (E_RNA) where: Base-Base interactions energy: -66.337 where: short stacking energy: -62.400 Base-Backbone interact. energy: -0.023 local terms energy: -74.012713 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -17.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -131.541048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.541048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.541048 (E_RNA) where: Base-Base interactions energy: -67.971 where: short stacking energy: -53.354 Base-Backbone interact. energy: -1.536 local terms energy: -62.034426 where: bonds (distance) C4'-P energy: -10.622 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -15.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -102.548914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.548914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.548914 (E_RNA) where: Base-Base interactions energy: -42.656 where: short stacking energy: -42.656 Base-Backbone interact. energy: -0.110 local terms energy: -59.783056 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -12.259 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -9.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -94.407219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.407219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.407219 (E_RNA) where: Base-Base interactions energy: -44.226 where: short stacking energy: -41.355 Base-Backbone interact. energy: -0.107 local terms energy: -50.073612 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -8.503 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -92.384164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.384164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.384164 (E_RNA) where: Base-Base interactions energy: -32.031 where: short stacking energy: -32.031 Base-Backbone interact. energy: 0.043 local terms energy: -60.396234 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -5.536 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: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -89.602053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.602053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.602053 (E_RNA) where: Base-Base interactions energy: -35.389 where: short stacking energy: -32.981 Base-Backbone interact. energy: -0.104 local terms energy: -54.108875 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -4.046 tors. eta vs tors. theta energy: -10.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -83.322568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.322568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.322568 (E_RNA) where: Base-Base interactions energy: -28.300 where: short stacking energy: -25.756 Base-Backbone interact. energy: -0.042 local terms energy: -54.980535 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -10.814 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -5.744 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: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -75.201947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.201947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.201947 (E_RNA) where: Base-Base interactions energy: -29.823 where: short stacking energy: -29.819 Base-Backbone interact. energy: -0.131 local terms energy: -45.247830 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -6.009 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -8.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -79.561520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.561520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.561520 (E_RNA) where: Base-Base interactions energy: -32.627 where: short stacking energy: -32.627 Base-Backbone interact. energy: -0.157 local terms energy: -46.777667 where: bonds (distance) C4'-P energy: -3.294 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -10.136 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: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -72.045661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.045661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.045661 (E_RNA) where: Base-Base interactions energy: -32.352 where: short stacking energy: -23.644 Base-Backbone interact. energy: -0.035 local terms energy: -39.658628 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -10.954 flat angles C4'-P-C4' energy: -11.446 flat angles P-C4'-P energy: -4.391 tors. eta vs tors. theta energy: -0.313 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: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -121.153043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.153043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.153043 (E_RNA) where: Base-Base interactions energy: -48.192 where: short stacking energy: -48.192 Base-Backbone interact. energy: -0.189 local terms energy: -72.771958 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -14.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -125.829820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.829820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.829820 (E_RNA) where: Base-Base interactions energy: -60.673 where: short stacking energy: -60.673 Base-Backbone interact. energy: -0.011 local terms energy: -65.146212 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -11.465 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -108.089689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.089689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.089689 (E_RNA) where: Base-Base interactions energy: -46.773 where: short stacking energy: -46.773 Base-Backbone interact. energy: -0.099 local terms energy: -61.217441 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -12.089 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -10.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -105.373797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.373797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.373797 (E_RNA) where: Base-Base interactions energy: -47.112 where: short stacking energy: -41.722 Base-Backbone interact. energy: -0.094 local terms energy: -58.167293 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -8.085 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -10.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -89.958888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.958888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.958888 (E_RNA) where: Base-Base interactions energy: -34.540 where: short stacking energy: -34.189 Base-Backbone interact. energy: -0.010 local terms energy: -55.408940 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -87.767953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.767953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.767953 (E_RNA) where: Base-Base interactions energy: -33.806 where: short stacking energy: -32.949 Base-Backbone interact. energy: -0.079 local terms energy: -53.883081 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -11.301 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -7.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -78.282406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.282406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.282406 (E_RNA) where: Base-Base interactions energy: -28.551 where: short stacking energy: -28.523 Base-Backbone interact. energy: -0.227 local terms energy: -49.504747 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -2.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -76.483899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.483899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.483899 (E_RNA) where: Base-Base interactions energy: -25.717 where: short stacking energy: -25.717 Base-Backbone interact. energy: -0.519 local terms energy: -50.248457 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -1.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -78.338834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.338834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.338834 (E_RNA) where: Base-Base interactions energy: -32.825 where: short stacking energy: -25.254 Base-Backbone interact. energy: -0.054 local terms energy: -45.460599 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -11.226 flat angles C4'-P-C4' energy: -10.975 flat angles P-C4'-P energy: -3.075 tors. eta vs tors. theta energy: -8.929 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: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -75.094149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.094149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.094149 (E_RNA) where: Base-Base interactions energy: -29.672 where: short stacking energy: -29.672 Base-Backbone interact. energy: -1.157 local terms energy: -44.264855 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -8.969 flat angles C4'-P-C4' energy: -9.084 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -3.757 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) out arg RESULTS//1/pryuebaslncr20-940e26b6_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -125.054776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.054776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.054776 (E_RNA) where: Base-Base interactions energy: -58.850 where: short stacking energy: -51.657 Base-Backbone interact. energy: -1.533 local terms energy: -64.672459 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -13.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -113.526153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.526153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.526153 (E_RNA) where: Base-Base interactions energy: -47.620 where: short stacking energy: -47.620 Base-Backbone interact. energy: -0.049 local terms energy: -65.856800 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -13.084 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: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -111.689832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.689832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.689832 (E_RNA) where: Base-Base interactions energy: -49.670 where: short stacking energy: -49.670 Base-Backbone interact. energy: -0.000 local terms energy: -62.019572 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -11.619 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -10.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -100.701667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.701667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.701667 (E_RNA) where: Base-Base interactions energy: -44.461 where: short stacking energy: -35.229 Base-Backbone interact. energy: 1.417 local terms energy: -57.657576 where: bonds (distance) C4'-P energy: -9.708 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -7.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -104.051975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.051975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.051975 (E_RNA) where: Base-Base interactions energy: -45.573 where: short stacking energy: -40.353 Base-Backbone interact. energy: -0.138 local terms energy: -58.340773 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -9.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -92.434818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.434818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.434818 (E_RNA) where: Base-Base interactions energy: -39.998 where: short stacking energy: -38.976 Base-Backbone interact. energy: -0.017 local terms energy: -52.420574 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -10.941 flat angles P-C4'-P energy: -4.604 tors. eta vs tors. theta energy: -12.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -83.833930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.833930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.833930 (E_RNA) where: Base-Base interactions energy: -28.321 where: short stacking energy: -28.263 Base-Backbone interact. energy: -0.240 local terms energy: -55.273043 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -11.761 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -8.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -71.823526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.823526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.823526 (E_RNA) where: Base-Base interactions energy: -16.741 where: short stacking energy: -15.788 Base-Backbone interact. energy: -0.093 local terms energy: -54.990109 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -4.097 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: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -72.303550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.303550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.303550 (E_RNA) where: Base-Base interactions energy: -20.297 where: short stacking energy: -12.054 Base-Backbone interact. energy: 0.129 local terms energy: -52.135447 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: 1.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -67.232934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.232934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.232934 (E_RNA) where: Base-Base interactions energy: -20.315 where: short stacking energy: -20.315 Base-Backbone interact. energy: -0.046 local terms energy: -46.871920 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -8.042 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -0.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)